./iterations/neb0_image01_iter47_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 15:19:31
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 26 2.80
23 2.80
5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 12 2.77 9 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.78 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.78 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.78 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.78 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 41 2.77 17 2.77 29 2.77 19 2.77 25 2.77 44 2.77 24 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 41 2.77 23 2.77
25 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78
35 2.79 16 2.80 5 2.81 10 2.81
21 0.497 0.998 0.079- 23 2.77 38 2.77 19 2.77 37 2.77 31 2.77 39 2.77 30 2.77 17 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.247 0.249 0.080- 33 2.76 24 2.76 39 2.76 20 2.76 27 2.76 31 2.76 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 21 2.77 45 2.77 24 2.77 39 2.77 46 2.77 19 2.77 32 2.77 26 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.80 35 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 31 2.77 41 2.77 26 2.77
27 2.77 14 2.79 7 2.80 3 2.80
26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.78 32 2.78
27 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.78
33 2.78 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.78 30 2.78 34 2.78
32 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 29 2.77 48 2.77 21 2.77 31 2.77 32 2.78 28 2.78
17 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 30 2.77 25 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 30 2.78 46 2.78 26 2.78 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.76 34 2.76 39 2.78 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.81 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 40 2.78 53 2.78 43 2.78 36 2.78
28 2.78 47 2.78 55 2.80 51 2.85
35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.78 58 2.79
57 2.79 20 2.79 24 2.80 51 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78
33 2.78 50 2.80 56 2.81 52 2.81
38 0.581 0.831 0.157- 19 2.76 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 23 2.77 21 2.77 37 2.77 35 2.77
33 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 43 2.77 36 2.77 18 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.582 0.330 0.156- 29 2.75 49 2.76 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.82 52 2.83
43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.331 0.832 0.157- 19 2.76 39 2.76 43 2.76 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 23 2.77 48 2.77 32 2.78
35 2.78 63 2.80 57 2.80 59 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 26 2.76 28 2.76 40 2.77 46 2.77 45 2.77 53 2.78
34 2.78 43 2.78 54 2.82 63 2.82
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.77
37 2.78 54 2.80 59 2.80 52 2.80
49 0.415 0.414 0.233- 65 2.67 66 2.70 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79
50 2.79 53 2.80 51 2.81
50 0.415 0.162 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.81
51 0.162 0.416 0.238- 67 2.72 68 2.76 58 2.77 55 2.77 57 2.79 35 2.80 49 2.81 53 2.81
50 2.81 34 2.85 33 2.86
52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.81
42 2.83
53 0.164 0.668 0.234- 63 2.74 54 2.75 62 2.78 47 2.78 34 2.78 43 2.79 55 2.80 49 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.912 0.666 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 58 2.79 40 2.79 34 2.80
53 2.80
56 0.665 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.77 35 2.79 51 2.79 58 2.79 46 2.80
39 2.81
58 0.913 0.414 0.236- 60 2.74 64 2.76 59 2.77 51 2.77 35 2.79 57 2.79 55 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 49 2.78 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.665 0.236- 66 2.72 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
45 2.81 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.80
47 2.82
64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.512 0.366 0.320- 69 0.99 66 1.57 49 2.67
66 0.422 0.529 0.315- 69 0.98 65 1.57 67 2.39 49 2.70 62 2.72
67 0.252 0.457 0.321- 70 0.99 68 1.56 66 2.39 51 2.72
68 0.093 0.566 0.319- 70 0.99 67 1.56 51 2.76
69 0.416 0.446 0.322- 66 0.98 65 0.99
70 0.159 0.464 0.318- 68 0.99 67 0.99
71 0.565 0.447 0.402-
72 0.307 0.574 0.412-
73 0.437 0.445 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663800700 0.665060840 0.999889820
0.414052670 0.914821520 0.999759150
0.414067110 0.665156450 0.999937140
0.163953460 0.915068470 0.999656580
0.914096960 0.414857310 0.000142410
0.913914410 0.165100810 0.999875740
0.664128900 0.414880350 0.999757900
0.163970720 0.165199860 0.000183740
0.913780510 0.915188200 0.999704960
0.913794300 0.664959570 0.999967970
0.663986750 0.914926990 0.999744200
0.163928610 0.665111080 0.999913170
0.664235820 0.164809970 0.999836880
0.414068280 0.414844250 0.999861410
0.413921140 0.164811520 0.000085450
0.163879190 0.414828960 0.000085150
0.747504380 0.747848820 0.078902800
0.747630600 0.498091660 0.078933110
0.497641230 0.748028980 0.079106360
0.998047910 0.497723230 0.079471240
0.497410860 0.997981460 0.078922020
0.247407830 0.248640860 0.079697250
0.247754300 0.998238170 0.078814610
0.998373340 0.248700690 0.079447870
0.497717830 0.497927510 0.078717060
0.247582560 0.748228390 0.078749950
0.247466260 0.497884230 0.078972110
0.997509210 0.747770140 0.078726850
0.747778160 0.248161210 0.078943430
0.747323680 0.998345090 0.078879290
0.496933510 0.248193670 0.078924040
0.997432870 0.998759470 0.078677540
0.329923780 0.331604540 0.157219290
0.081230110 0.581137980 0.156954910
0.082159270 0.332112840 0.158409900
0.830821960 0.580943450 0.156796640
0.580913920 0.081415930 0.156717850
0.581297190 0.831076880 0.156670420
0.331117070 0.080610880 0.156901960
0.831054120 0.831672470 0.156334580
0.581499840 0.580418810 0.156776430
0.581880710 0.330237830 0.156181640
0.331297910 0.581933920 0.156111230
0.832044070 0.330654030 0.156674170
0.330648590 0.831575060 0.156555260
0.081124710 0.081785090 0.156717540
0.080071220 0.832620490 0.155959420
0.831259360 0.081421590 0.156738590
0.415421770 0.413707280 0.233427370
0.415353680 0.162156880 0.235922690
0.161619020 0.415966240 0.238293840
0.665491900 0.163066960 0.236225510
0.163791870 0.667723500 0.234467670
0.914336770 0.914750500 0.235921390
0.911978510 0.666444050 0.235380000
0.664543650 0.913962150 0.235945810
0.164936270 0.162807470 0.236407240
0.912981310 0.414225520 0.236313210
0.914793540 0.163861900 0.236101460
0.665742130 0.413874180 0.235894300
0.414831210 0.913693420 0.236044240
0.415450720 0.665094020 0.236063690
0.164810560 0.914415450 0.235826650
0.664384640 0.664136590 0.236106550
0.512485980 0.366372700 0.319703230
0.421530830 0.528904110 0.314729380
0.251587820 0.457202110 0.320690460
0.092988930 0.565952130 0.319234700
0.416252000 0.445518620 0.321680060
0.158924930 0.464456780 0.318361960
0.564687420 0.446891870 0.402313980
0.306560310 0.574303850 0.411917960
0.437240550 0.445459580 0.412800940
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66380070 0.66506084 0.99988982
0.41405267 0.91482152 0.99975915
0.41406711 0.66515645 0.99993714
0.16395346 0.91506847 0.99965658
0.91409696 0.41485731 0.00014241
0.91391441 0.16510081 0.99987574
0.66412890 0.41488035 0.99975790
0.16397072 0.16519986 0.00018374
0.91378051 0.91518820 0.99970496
0.91379430 0.66495957 0.99996797
0.66398675 0.91492699 0.99974420
0.16392861 0.66511108 0.99991317
0.66423582 0.16480997 0.99983688
0.41406828 0.41484425 0.99986141
0.41392114 0.16481152 0.00008545
0.16387919 0.41482896 0.00008515
0.74750438 0.74784882 0.07890280
0.74763060 0.49809166 0.07893311
0.49764123 0.74802898 0.07910636
0.99804791 0.49772323 0.07947124
0.49741086 0.99798146 0.07892202
0.24740783 0.24864086 0.07969725
0.24775430 0.99823817 0.07881461
0.99837334 0.24870069 0.07944787
0.49771783 0.49792751 0.07871706
0.24758256 0.74822839 0.07874995
0.24746626 0.49788423 0.07897211
0.99750921 0.74777014 0.07872685
0.74777816 0.24816121 0.07894343
0.74732368 0.99834509 0.07887929
0.49693351 0.24819367 0.07892404
0.99743287 0.99875947 0.07867754
0.32992378 0.33160454 0.15721929
0.08123011 0.58113798 0.15695491
0.08215927 0.33211284 0.15840990
0.83082196 0.58094345 0.15679664
0.58091392 0.08141593 0.15671785
0.58129719 0.83107688 0.15667042
0.33111707 0.08061088 0.15690196
0.83105412 0.83167247 0.15633458
0.58149984 0.58041881 0.15677643
0.58188071 0.33023783 0.15618164
0.33129791 0.58193392 0.15611123
0.83204407 0.33065403 0.15667417
0.33064859 0.83157506 0.15655526
0.08112471 0.08178509 0.15671754
0.08007122 0.83262049 0.15595942
0.83125936 0.08142159 0.15673859
0.41542177 0.41370728 0.23342737
0.41535368 0.16215688 0.23592269
0.16161902 0.41596624 0.23829384
0.66549190 0.16306696 0.23622551
0.16379187 0.66772350 0.23446767
0.91433677 0.91475050 0.23592139
0.91197851 0.66644405 0.23538000
0.66454365 0.91396215 0.23594581
0.16493627 0.16280747 0.23640724
0.91298131 0.41422552 0.23631321
0.91479354 0.16386190 0.23610146
0.66574213 0.41387418 0.23589430
0.41483121 0.91369342 0.23604424
0.41545072 0.66509402 0.23606369
0.16481056 0.91441545 0.23582665
0.66438464 0.66413659 0.23610655
0.51248598 0.36637270 0.31970323
0.42153083 0.52890411 0.31472938
0.25158782 0.45720211 0.32069046
0.09298893 0.56595213 0.31923470
0.41625200 0.44551862 0.32168006
0.15892493 0.46445678 0.31836196
0.56468742 0.44689187 0.40231398
0.30656031 0.57430385 0.41191796
0.43724055 0.44545958 0.41280094
position of ions in cartesian coordinates (Angst):
11.04622306 6.38560613 29.04920974
9.66182748 8.78369249 29.04541346
8.27798182 6.38652413 29.05058450
6.89037159 8.78606359 29.04243355
12.43424189 3.98326773 0.00413735
11.04770538 1.58522150 29.04880068
9.66299881 3.98348895 29.04537714
2.73370403 1.58617254 0.00533809
15.20429256 8.78721318 29.04383911
13.81731562 6.38463378 29.05148018
12.43340621 8.78470516 29.04497912
5.50446986 6.38608851 29.04988811
8.27793165 1.58242899 29.04767170
6.89040170 3.98314233 29.04838436
5.50272651 1.58244387 0.00248253
4.11649561 3.98299553 0.00247381
12.43316836 7.18049797 2.29231655
11.05005149 4.78244540 2.29319713
9.66395940 7.18222778 2.29823046
13.82436070 4.77890791 2.30883111
11.04700431 9.58215571 2.29287494
4.12131388 2.38733437 2.31539724
8.28051014 9.58462052 2.28975442
12.44752479 2.38790883 2.30815215
8.27838374 4.78086931 2.28692036
6.89268944 7.18414242 2.28787589
5.50362977 4.78045376 2.29433018
15.20451066 7.17974252 2.28720478
9.66621060 2.38272899 2.29349695
13.81977843 9.58564712 2.29163353
6.88530108 2.38304066 2.29293363
16.59501101 9.58962581 2.28577221
5.49606493 3.18391319 4.56759939
4.12209924 5.57981770 4.55991851
2.75194240 3.18879366 4.60218948
12.43167048 5.57794991 4.55532039
6.89185944 0.78171805 4.55303135
11.05181649 7.97961525 4.55165339
4.11792408 0.77398833 4.55838019
13.82414813 7.98533383 4.54189643
9.66455284 5.57291256 4.55473324
8.28190983 3.17079068 4.53745315
6.89898809 5.58745995 4.53540757
11.05775308 3.17478684 4.55176234
8.27566225 7.98439854 4.54830772
1.35279305 0.78526255 4.55302234
5.50333139 7.99443628 4.53099713
9.66744559 0.78177239 4.55363389
6.89910497 3.97222567 6.78162783
5.50389307 1.55695525 6.85412289
4.09774178 3.99391516 6.92301051
8.28219540 1.56569342 6.86292054
5.51743566 6.41117176 6.81185105
15.20803339 8.78301059 6.85408512
13.80541328 6.39888707 6.83835644
12.43423196 8.77544122 6.85479458
2.73114689 1.56320191 6.86820024
12.41837049 3.97720157 6.86546844
11.05058437 1.57332606 6.85931659
9.67530688 3.97382817 6.85329809
9.66420551 8.77286100 6.85765421
8.29297568 6.38592471 6.85821928
6.89625419 8.77979359 6.85133270
11.04757361 6.37673191 6.85946447
7.71284926 3.51774096 9.28814955
7.60542334 5.07829228 9.14364722
5.32380581 4.38984288 9.31683096
4.16828610 5.43401020 9.27453762
7.08465421 4.27766343 9.34558123
4.33667755 4.45949887 9.24918242
8.73795536 4.29084874 11.68819099
6.58242790 5.51419955 11.96720976
7.31702487 4.27709655 11.99286246
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4696 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4216888E+04 (-0.2538081E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.928287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010539 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168680
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400814.37306171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26084961
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00185328
eigenvalues EBANDS = 2463.02626006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.88757655 eV
energy without entropy = 4216.88942983 energy(sigma->0) = 4216.88819431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4322904E+04 (-0.3928499E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.928287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010539 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168680
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400814.37306171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26084961
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00100302
eigenvalues EBANDS = -1859.87830342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.01613667 eV
energy without entropy = -106.01513365 energy(sigma->0) = -106.01580233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3213388E+03 (-0.3002447E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.928287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010539 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168680
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400814.37306171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26084961
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01012241
eigenvalues EBANDS = -2181.22823706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.35494489 eV
energy without entropy = -427.36506729 energy(sigma->0) = -427.35831902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8483704E+01 (-0.8385962E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.928287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010539 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168680
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400814.37306171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26084961
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01203433
eigenvalues EBANDS = -2189.71385299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.83864889 eV
energy without entropy = -435.85068322 energy(sigma->0) = -435.84266033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2856102E+00 (-0.2848408E+00)
number of electron 674.0000009 magnetization 69.8742442
augmentation part 188.3675999 magnetization 53.6306871
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.928287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99488E+01 rms(broyden)= 0.99484E+01
rms(prec ) = 0.10024E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168680
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400814.37306171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26084961
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01221841
eigenvalues EBANDS = -2189.99964727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.12425909 eV
energy without entropy = -436.13647750 energy(sigma->0) = -436.12833190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4745905E+02 (-0.1105381E+02)
number of electron 674.0000009 magnetization 67.0538343
augmentation part 199.3653300 magnetization 50.4652456
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.777033 electrons x Angstroem
Tr[quadrupol] -14394.280615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017664 eV
added-field ion interaction 36.882833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71732E+01 rms(broyden)= 0.71725E+01
rms(prec ) = 0.76572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9194
0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.51739434
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -399962.05285959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76918549
PAW double counting = 52072.94133323 -50364.71071919
entropy T*S EENTRO = 0.01907682
eigenvalues EBANDS = -2946.63039268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.66521021 eV
energy without entropy = -388.68428703 energy(sigma->0) = -388.67156915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11225
total energy-change (2. order) :-0.3845229E+03 (-0.4079447E+02)
number of electron 674.0000008 magnetization 65.4572815
augmentation part 182.1792134 magnetization 48.1895452
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.196753 electrons x Angstroem
Tr[quadrupol] -14406.432415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.123393 eV
added-field ion interaction -238.670031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14511E+02 rms(broyden)= 0.14511E+02
rms(prec ) = 0.19419E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6183
1.0808 0.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1113.85880191
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400814.12019057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.92447334
PAW double counting = 56093.15990536 -54418.79234758
entropy T*S EENTRO = 0.01279731
eigenvalues EBANDS = -2160.71334594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -773.18813482 eV
energy without entropy = -773.20093212 energy(sigma->0) = -773.19240058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10085
total energy-change (2. order) : 0.2753712E+03 (-0.1122726E+02)
number of electron 674.0000008 magnetization 62.7037242
augmentation part 196.2140599 magnetization 50.1770672
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.531761 electrons x Angstroem
Tr[quadrupol] -14409.621656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.187520 eV
added-field ion interaction 97.511626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91000E+01 rms(broyden)= 0.90997E+01
rms(prec ) = 0.10330E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
1.4109 0.3318 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1450.97633058
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400526.12984183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19848716
PAW double counting = 58055.33162223 -56405.51179426
entropy T*S EENTRO = -0.00986168
eigenvalues EBANDS = -2486.15364707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.81693352 eV
energy without entropy = -497.80707184 energy(sigma->0) = -497.81364630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.8539095E+02 (-0.6700491E+01)
number of electron 674.0000009 magnetization 60.3733654
augmentation part 200.9256133 magnetization 48.3137337
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.140533 electrons x Angstroem
Tr[quadrupol] -14387.407913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000578 eV
added-field ion interaction -6.251279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54982E+01 rms(broyden)= 0.54980E+01
rms(prec ) = 0.71776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
1.6997 0.6128 0.3906 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.40036905
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -399905.82458217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.50946549
PAW double counting = 60737.88168080 -59116.88280706
entropy T*S EENTRO = -0.00142147
eigenvalues EBANDS = -2892.99045925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42598324 eV
energy without entropy = -412.42456177 energy(sigma->0) = -412.42550941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) : 0.1399318E+02 (-0.4150723E+01)
number of electron 674.0000009 magnetization 58.6880033
augmentation part 199.9685354 magnetization 44.0441602
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.319726 electrons x Angstroem
Tr[quadrupol] -14411.521061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.157426 eV
added-field ion interaction -89.345042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44635E+01 rms(broyden)= 0.44629E+01
rms(prec ) = 0.64184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6911
1.8464 0.6507 0.4469 0.3848 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1264.14975781
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400525.77620082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.92490928
PAW double counting = 61210.79245497 -59582.72482046
entropy T*S EENTRO = -0.02421785
eigenvalues EBANDS = -2183.25645565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.43280137 eV
energy without entropy = -398.40858352 energy(sigma->0) = -398.42472875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10325
total energy-change (2. order) : 0.6103401E+01 (-0.2503067E+01)
number of electron 674.0000009 magnetization 56.9071241
augmentation part 199.3150434 magnetization 40.9932630
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.621606 electrons x Angstroem
Tr[quadrupol] -14425.171297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011304 eV
added-field ion interaction -25.796018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46764E+01 rms(broyden)= 0.46762E+01
rms(prec ) = 0.59381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
2.1502 0.7374 0.4248 0.4248 0.1290 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.84490345
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400772.68529882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75851935
PAW double counting = 61663.08225722 -60036.25556205
entropy T*S EENTRO = -0.00742546
eigenvalues EBANDS = -1995.54856538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.32940034 eV
energy without entropy = -392.32197488 energy(sigma->0) = -392.32692519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9979
total energy-change (2. order) : 0.1569753E+02 (-0.7916316E+00)
number of electron 674.0000009 magnetization 55.9161253
augmentation part 200.3874656 magnetization 39.8190106
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.081720 electrons x Angstroem
Tr[quadrupol] -14417.265151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 3.635119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30068E+01 rms(broyden)= 0.30059E+01
rms(prec ) = 0.38312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
2.0802 0.6227 0.6227 0.3820 0.3820 0.1278 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.28714925
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400581.31566525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06201919
PAW double counting = 62417.51779754 -60800.02587660
entropy T*S EENTRO = 0.01044891
eigenvalues EBANDS = -2190.64951764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.63187324 eV
energy without entropy = -376.64232215 energy(sigma->0) = -376.63535621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.7348815E+00 (-0.3266584E+00)
number of electron 674.0000009 magnetization 55.3043871
augmentation part 200.8186356 magnetization 39.3040882
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.277380 electrons x Angstroem
Tr[quadrupol] -14412.269540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002251 eV
added-field ion interaction 9.028180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24685E+01 rms(broyden)= 0.24684E+01
rms(prec ) = 0.32014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5970
2.0943 0.5676 0.4670 0.4670 0.4179 0.4179 0.1281 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.67815485
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400467.30827683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.57346797
PAW double counting = 62231.84720871 -60613.31780094
entropy T*S EENTRO = -0.00080817
eigenvalues EBANDS = -2308.85070872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89699178 eV
energy without entropy = -375.89618360 energy(sigma->0) = -375.89672239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10109
total energy-change (2. order) : 0.1528702E+01 (-0.1298377E+00)
number of electron 674.0000009 magnetization 53.9452013
augmentation part 200.9094264 magnetization 38.1752813
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.297443 electrons x Angstroem
Tr[quadrupol] -14409.305043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002588 eV
added-field ion interaction 7.906290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16772E+01 rms(broyden)= 0.16772E+01
rms(prec ) = 0.20523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
2.1338 0.7044 0.7044 0.6122 0.4166 0.4166 0.1280 0.2316 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.55592729
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400410.29292972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.08654575
PAW double counting = 62239.49699037 -60621.09358189
entropy T*S EENTRO = -0.01306134
eigenvalues EBANDS = -2361.58995134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.36828953 eV
energy without entropy = -374.35522818 energy(sigma->0) = -374.36393575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) :-0.2341621E+01 (-0.1234654E+00)
number of electron 674.0000009 magnetization 52.2231320
augmentation part 201.0275320 magnetization 36.4417145
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.368736 electrons x Angstroem
Tr[quadrupol] -14404.148516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003978 eV
added-field ion interaction 8.701146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11818E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.12598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
2.1130 0.8602 0.8602 0.5450 0.5450 0.3640 0.3640 0.1280 0.2348 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.34939410
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400307.39041636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17761938
PAW double counting = 62313.57216706 -60695.95247367
entropy T*S EENTRO = -0.00714222
eigenvalues EBANDS = -2463.94083066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.70991101 eV
energy without entropy = -376.70276880 energy(sigma->0) = -376.70753027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) :-0.4979505E+01 (-0.1033316E+00)
number of electron 674.0000009 magnetization 49.4216202
augmentation part 201.0341087 magnetization 33.9534146
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.468278 electrons x Angstroem
Tr[quadrupol] -14402.354171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006415 eV
added-field ion interaction 26.418894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12965E+01 rms(broyden)= 0.12965E+01
rms(prec ) = 0.15445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
1.9674 1.0831 1.0831 0.6696 0.6696 0.3677 0.3677 0.3525 0.1280 0.2404
0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.06470425
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400268.19648743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.21549940
PAW double counting = 62267.55196319 -60648.77519578
entropy T*S EENTRO = -0.01165188
eigenvalues EBANDS = -2524.02001870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.68941559 eV
energy without entropy = -381.67776372 energy(sigma->0) = -381.68553164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.5372270E+01 (-0.1866247E+00)
number of electron 674.0000009 magnetization 46.9569089
augmentation part 200.6641505 magnetization 32.0827849
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.569992 electrons x Angstroem
Tr[quadrupol] -14402.863559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009505 eV
added-field ion interaction 38.959874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99823E+00 rms(broyden)= 0.99820E+00
rms(prec ) = 0.11119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6670
1.7693 1.7693 0.9750 0.6951 0.6951 0.5788 0.3681 0.3681 0.1280 0.2477
0.2256 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.60259509
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400286.50077581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05710589
PAW double counting = 62131.08831576 -60509.19027389
entropy T*S EENTRO = -0.00316782
eigenvalues EBANDS = -2523.59725593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.06168535 eV
energy without entropy = -387.05851753 energy(sigma->0) = -387.06062941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10764
total energy-change (2. order) :-0.3820977E+01 (-0.1013067E+00)
number of electron 674.0000009 magnetization 44.7324188
augmentation part 200.4985100 magnetization 30.2873266
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.674860 electrons x Angstroem
Tr[quadrupol] -14403.026082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013324 eV
added-field ion interaction 50.154827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68470E+00 rms(broyden)= 0.68468E+00
rms(prec ) = 0.72558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
1.9473 1.9473 0.6734 0.6734 0.8146 0.7619 0.3793 0.3793 0.3619 0.1280
0.2377 0.2377 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.79372819
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400290.16412504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.44805503
PAW double counting = 62105.38916964 -60482.43686638
entropy T*S EENTRO = -0.00912220
eigenvalues EBANDS = -2533.38527331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.88266272 eV
energy without entropy = -390.87354052 energy(sigma->0) = -390.87962199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.3262804E+01 (-0.5363151E-01)
number of electron 674.0000009 magnetization 41.5509214
augmentation part 200.4874360 magnetization 27.7438870
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.730820 electrons x Angstroem
Tr[quadrupol] -14402.166565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015625 eV
added-field ion interaction 52.133220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66302E+00 rms(broyden)= 0.66301E+00
rms(prec ) = 0.74408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.1200 2.1200 0.8918 0.8918 0.7098 0.7098 0.6398 0.3833 0.3833 0.1280
0.3149 0.2411 0.2259 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.76982021
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400275.06111817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.11740828
PAW double counting = 62135.33916841 -60512.65500151
entropy T*S EENTRO = -0.01285189
eigenvalues EBANDS = -2551.12466312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.14546644 eV
energy without entropy = -394.13261455 energy(sigma->0) = -394.14118247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.3645794E+01 (-0.1031369E+00)
number of electron 674.0000009 magnetization 38.0986949
augmentation part 200.4879206 magnetization 25.3917734
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.733735 electrons x Angstroem
Tr[quadrupol] -14401.582066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015750 eV
added-field ion interaction 50.151972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75733E+00 rms(broyden)= 0.75732E+00
rms(prec ) = 0.90369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
2.2919 2.2919 1.0745 1.0745 0.6993 0.6993 0.6265 0.3763 0.3763 0.3942
0.1280 0.3000 0.2357 0.2259 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.78844763
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400265.37250984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.66973757
PAW double counting = 62138.55441602 -60516.14404662
entropy T*S EENTRO = -0.01572996
eigenvalues EBANDS = -2559.75334661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.79126046 eV
energy without entropy = -397.77553050 energy(sigma->0) = -397.78601714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) :-0.2990826E+01 (-0.1144639E+00)
number of electron 674.0000009 magnetization 35.0843102
augmentation part 200.4217741 magnetization 23.7044648
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.705927 electrons x Angstroem
Tr[quadrupol] -14401.808674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014579 eV
added-field ion interaction 44.038806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75446E+00 rms(broyden)= 0.75445E+00
rms(prec ) = 0.90263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
2.4839 2.4839 1.2179 1.2179 0.6758 0.6758 0.5934 0.5934 0.3766 0.3766
0.1280 0.3251 0.1828 0.2346 0.2346 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.67645258
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400275.05987712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.65645291
PAW double counting = 62105.77399257 -60483.28681375
entropy T*S EENTRO = -0.01681215
eigenvalues EBANDS = -2545.00725274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.78208634 eV
energy without entropy = -400.76527419 energy(sigma->0) = -400.77648229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11679
total energy-change (2. order) :-0.2485471E+01 (-0.8023216E-01)
number of electron 674.0000009 magnetization 29.0943324
augmentation part 200.3132587 magnetization 18.8636206
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.623335 electrons x Angstroem
Tr[quadrupol] -14402.702602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011367 eV
added-field ion interaction 37.026516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66231E+00 rms(broyden)= 0.66230E+00
rms(prec ) = 0.79148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
3.7866 2.4450 1.3834 1.3834 0.6795 0.6795 0.6840 0.6840 0.3786 0.3786
0.4081 0.1280 0.2955 0.2402 0.2255 0.1829 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.66737463
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400296.51487976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.79817473
PAW double counting = 62041.25464773 -60418.37882958
entropy T*S EENTRO = -0.01791442
eigenvalues EBANDS = -2517.55790174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.26755707 eV
energy without entropy = -403.24964265 energy(sigma->0) = -403.26158559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13029
total energy-change (2. order) :-0.4301001E+01 (-0.2186934E+00)
number of electron 674.0000009 magnetization 26.0519290
augmentation part 200.0756705 magnetization 18.2776362
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.368499 electrons x Angstroem
Tr[quadrupol] -14404.997996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003973 eV
added-field ion interaction 17.491266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63719E+00 rms(broyden)= 0.63717E+00
rms(prec ) = 0.76186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
4.4539 2.5166 1.4248 1.4248 0.6850 0.6850 0.6737 0.6737 0.5002 0.3787
0.3787 0.1280 0.2948 0.2803 0.2306 0.2306 0.1827 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.13951914
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400349.39208771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.55068133
PAW double counting = 61895.45547828 -60271.72875331
entropy T*S EENTRO = -0.02294735
eigenvalues EBANDS = -2447.05222026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.56855852 eV
energy without entropy = -407.54561117 energy(sigma->0) = -407.56090941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11692
total energy-change (2. order) :-0.1993284E+01 (-0.5532243E-01)
number of electron 674.0000009 magnetization 24.9113984
augmentation part 199.9735164 magnetization 18.5555246
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.185760 electrons x Angstroem
Tr[quadrupol] -14406.578451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001010 eV
added-field ion interaction 7.708851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62940E+00 rms(broyden)= 0.62939E+00
rms(prec ) = 0.75909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8083
4.4601 2.5199 1.4258 1.4258 0.6852 0.6852 0.6726 0.6726 0.5005 0.3787
0.3787 0.1280 0.2931 0.2806 0.2305 0.2305 0.1827 0.1919 0.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.36006688
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400380.38642011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94803127
PAW double counting = 61815.55359015 -60191.45793243
entropy T*S EENTRO = -0.02214459
eigenvalues EBANDS = -2407.03880462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56184209 eV
energy without entropy = -409.53969750 energy(sigma->0) = -409.55446056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10665
total energy-change (2. order) :-0.5133476E+00 (-0.9254782E-02)
number of electron 674.0000009 magnetization 24.0691393
augmentation part 199.9504743 magnetization 18.2349585
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.144525 electrons x Angstroem
Tr[quadrupol] -14407.685200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000611 eV
added-field ion interaction 11.603379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58764E+00 rms(broyden)= 0.58764E+00
rms(prec ) = 0.69792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7842
4.4486 2.5141 1.4233 1.4233 0.6853 0.6853 0.6747 0.6747 0.5111 0.3788
0.3788 0.2003 0.1280 0.2906 0.2906 0.2306 0.2306 0.1827 0.1931 0.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.25499381
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400393.18518192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50412536
PAW double counting = 61786.96907848 -60162.79051934
entropy T*S EENTRO = -0.02322890
eigenvalues EBANDS = -2398.28622852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07518968 eV
energy without entropy = -410.05196078 energy(sigma->0) = -410.06744671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.4725289E+00 (-0.4386824E-02)
number of electron 674.0000009 magnetization 22.9786542
augmentation part 199.9380210 magnetization 17.5646102
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.124632 electrons x Angstroem
Tr[quadrupol] -14408.335451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000454 eV
added-field ion interaction 12.609186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57600E+00 rms(broyden)= 0.57600E+00
rms(prec ) = 0.67312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7778
4.4278 2.5041 1.4180 1.4180 0.5986 0.6863 0.6863 0.6742 0.6742 0.5276
0.3790 0.3790 0.1280 0.2874 0.2874 0.2296 0.2296 0.1827 0.1914 0.2126
0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.26095742
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400401.58688758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07010513
PAW double counting = 61770.34803699 -60146.16066750
entropy T*S EENTRO = -0.02265396
eigenvalues EBANDS = -2390.93838047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54771861 eV
energy without entropy = -410.52506465 energy(sigma->0) = -410.54016729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11038
total energy-change (2. order) :-0.5485729E+00 (-0.4607654E-02)
number of electron 674.0000009 magnetization 23.5613461
augmentation part 199.9261163 magnetization 18.6741739
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.007460 electrons x Angstroem
Tr[quadrupol] -14408.559251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.420890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62805E+00 rms(broyden)= 0.62805E+00
rms(prec ) = 0.75788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7761
4.4018 2.4923 1.4123 1.4123 1.0283 0.6874 0.6874 0.6706 0.6706 0.5029
0.3790 0.3790 0.3372 0.3372 0.1280 0.2955 0.2676 0.2304 0.2304 0.1828
0.1912 0.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07311359
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400410.52725615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63329368
PAW double counting = 61751.14242403 -60126.96126658
entropy T*S EENTRO = -0.01821029
eigenvalues EBANDS = -2369.92016114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09629151 eV
energy without entropy = -411.07808121 energy(sigma->0) = -411.09022141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) : 0.4193748E+00 (-0.8119716E-03)
number of electron 674.0000009 magnetization 26.0066126
augmentation part 199.9362272 magnetization 20.8189936
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.017700 electrons x Angstroem
Tr[quadrupol] -14408.183854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.787322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65172E+00 rms(broyden)= 0.65172E+00
rms(prec ) = 0.79822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
4.5629 2.8103 2.5023 1.4131 1.4131 0.7657 0.7657 0.6793 0.6793 0.6475
0.6475 0.5129 0.3782 0.3782 0.1280 0.3114 0.3114 0.2429 0.2429 0.2250
0.1828 0.1904 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43953835
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400405.21816270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.06787000
PAW double counting = 61760.49311570 -60136.33622016
entropy T*S EENTRO = -0.01816265
eigenvalues EBANDS = -2375.58666658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67691668 eV
energy without entropy = -410.65875403 energy(sigma->0) = -410.67086246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12753
total energy-change (2. order) : 0.7322705E+00 (-0.8064352E-02)
number of electron 674.0000009 magnetization 29.8978109
augmentation part 199.9620528 magnetization 23.3809782
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.138979 electrons x Angstroem
Tr[quadrupol] -14407.227174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000565 eV
added-field ion interaction 11.572751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64221E+00 rms(broyden)= 0.64221E+00
rms(prec ) = 0.78728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
6.4314 5.2469 2.5412 1.4399 1.4399 1.0030 1.0030 0.6825 0.6825 0.6699
0.6699 0.6015 0.3783 0.3783 0.1280 0.3461 0.2987 0.2987 0.2428 0.2428
0.2255 0.1828 0.1906 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.22441184
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400389.85727949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84453772
PAW double counting = 61776.20773306 -60152.05984507
entropy T*S EENTRO = -0.02107612
eigenvalues EBANDS = -2401.76489954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94464623 eV
energy without entropy = -409.92357011 energy(sigma->0) = -409.93762086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14715
total energy-change (2. order) : 0.6415885E+00 (-0.1527673E-01)
number of electron 674.0000009 magnetization 34.0932650
augmentation part 199.9688727 magnetization 25.5549244
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.272373 electrons x Angstroem
Tr[quadrupol] -14406.558460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002170 eV
added-field ion interaction 27.556369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59739E+00 rms(broyden)= 0.59738E+00
rms(prec ) = 0.70238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
9.4945 5.4144 2.5505 1.4467 1.4467 1.0501 1.0501 0.6834 0.6834 0.6984
0.6984 0.5923 0.3785 0.3785 0.1280 0.3504 0.3181 0.3043 0.2458 0.2418
0.2256 0.1829 0.1933 0.1884 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.20642443
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400377.27156531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.72056838
PAW double counting = 61791.16826399 -60166.96352912
entropy T*S EENTRO = -0.01178943
eigenvalues EBANDS = -2430.63320199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30305768 eV
energy without entropy = -409.29126825 energy(sigma->0) = -409.29912787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14489
total energy-change (2. order) : 0.4289095E+00 (-0.1243327E-01)
number of electron 674.0000009 magnetization 23.7662640
augmentation part 199.9471713 magnetization 13.9769459
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.394684 electrons x Angstroem
Tr[quadrupol] -14405.582226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004557 eV
added-field ion interaction 43.463497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63712E+00 rms(broyden)= 0.63712E+00
rms(prec ) = 0.70555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
6.9907 4.4094 2.4045 1.4553 1.4553 0.9158 1.0326 1.0326 0.6838 0.6838
0.6710 0.6710 0.6674 0.3783 0.3783 0.3744 0.1280 0.3123 0.3123 0.2437
0.2437 0.2256 0.1828 0.1903 0.2015 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.11116525
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400362.83855816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.47495507
PAW double counting = 61820.14875839 -60195.91947945
entropy T*S EENTRO = -0.01102630
eigenvalues EBANDS = -2461.32173437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87414820 eV
energy without entropy = -408.86312190 energy(sigma->0) = -408.87047277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16259
total energy-change (2. order) :-0.2821509E+01 (-0.7052928E-01)
number of electron 674.0000009 magnetization 13.9908692
augmentation part 199.9150629 magnetization 8.2762334
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.000063 electrons x Angstroem
Tr[quadrupol] -14408.829237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68040E+00 rms(broyden)= 0.68038E+00
rms(prec ) = 0.76111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
8.9569 2.9942 2.9942 2.3452 1.4911 1.4911 1.0507 1.0507 0.6843 0.6843
0.6737 0.6737 0.6370 0.3783 0.3783 0.4281 0.3490 0.1280 0.3018 0.2683
0.2414 0.2414 0.2255 0.1686 0.1905 0.1828 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64846401
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400422.52409136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38022774
PAW double counting = 61722.63171940 -60098.46775637
entropy T*S EENTRO = -0.02315860
eigenvalues EBANDS = -2357.82283375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69565758 eV
energy without entropy = -411.67249898 energy(sigma->0) = -411.68793804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16549
total energy-change (2. order) :-0.1682642E+01 (-0.6294609E-01)
number of electron 674.0000009 magnetization 3.2228358
augmentation part 199.8386235 magnetization 1.2017803
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.269965 electrons x Angstroem
Tr[quadrupol] -14413.147021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002132 eV
added-field ion interaction -22.479935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55982E+00 rms(broyden)= 0.55978E+00
rms(prec ) = 0.57141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
11.4077 3.4520 3.4520 2.3289 1.5154 1.5154 1.0290 1.0290 0.6846 0.6846
0.6709 0.6709 0.5364 0.4954 0.3783 0.3783 0.3770 0.1280 0.3067 0.3067
0.2631 0.2422 0.2422 0.2254 0.1685 0.1908 0.1829 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.17015852
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400492.59849452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72384887
PAW double counting = 61624.49370970 -60000.25015328
entropy T*S EENTRO = 0.01209219
eigenvalues EBANDS = -2265.41123205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37829920 eV
energy without entropy = -413.39039140 energy(sigma->0) = -413.38232994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15988
total energy-change (2. order) :-0.2107388E+01 (-0.4832925E-01)
number of electron 674.0000009 magnetization 4.6711567
augmentation part 199.1777842 magnetization 3.9779514
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.628232 electrons x Angstroem
Tr[quadrupol] -14417.928454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011546 eV
added-field ion interaction -33.568584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82849E+00 rms(broyden)= 0.82652E+00
rms(prec ) = 0.95422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
11.3001 3.4035 3.4035 2.3528 1.5038 1.5038 0.9894 0.9894 0.6843 0.6843
0.6631 0.6458 0.6458 0.3785 0.3785 0.3840 0.3840 0.1280 0.2852 0.2852
0.2652 0.2531 0.2250 0.2322 0.2322 0.1686 0.1900 0.1830 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.07209525
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400552.09655817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90009626
PAW double counting = 61535.45694386 -59911.13655689
entropy T*S EENTRO = 0.02412401
eigenvalues EBANDS = -2195.18760298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48568730 eV
energy without entropy = -415.50981131 energy(sigma->0) = -415.49372864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) : 0.6111607E+00 (-0.3647429E-02)
number of electron 674.0000009 magnetization 2.6639324
augmentation part 199.8861422 magnetization 1.9839600
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.489475 electrons x Angstroem
Tr[quadrupol] -14415.986294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007009 eV
added-field ion interaction -37.837636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42009E+00 rms(broyden)= 0.41771E+00
rms(prec ) = 0.43321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
13.2774 3.2712 3.2712 2.1985 1.5557 1.5557 0.8852 0.8852 0.6846 0.6846
0.7206 0.7206 0.5954 0.4739 0.4739 0.3781 0.3781 0.3786 0.3378 0.1280
0.3013 0.2523 0.2442 0.2442 0.2257 0.1685 0.1905 0.1828 0.1845 0.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.80757988
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400521.29884898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33908826
PAW double counting = 61526.90608433 -59902.50971429
entropy T*S EENTRO = 0.00636375
eigenvalues EBANDS = -2221.60685092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87452662 eV
energy without entropy = -414.88089036 energy(sigma->0) = -414.87664787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11762
total energy-change (2. order) :-0.3793960E+00 (-0.3292271E-02)
number of electron 674.0000009 magnetization 3.9620797
augmentation part 199.6058423 magnetization 3.4296087
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.598579 electrons x Angstroem
Tr[quadrupol] -14416.915488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010482 eV
added-field ion interaction -51.629400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48915E+00 rms(broyden)= 0.48884E+00
rms(prec ) = 0.53929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
13.7881 3.2355 3.2355 2.1594 1.5981 1.5981 0.8449 0.8449 0.6846 0.6846
0.7073 0.7073 0.6315 0.5658 0.5658 0.3784 0.3784 0.4184 0.3605 0.1280
0.2969 0.2969 0.2253 0.2445 0.2419 0.2357 0.1908 0.1685 0.1828 0.1823
0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.01234331
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400544.36666388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96220998
PAW double counting = 61576.01967727 -59952.12583247
entropy T*S EENTRO = 0.00383068
eigenvalues EBANDS = -2184.24125884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25392260 eV
energy without entropy = -415.25775327 energy(sigma->0) = -415.25519949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10899
total energy-change (2. order) :-0.2079635E+00 (-0.2817803E-02)
number of electron 674.0000009 magnetization 3.8382822
augmentation part 199.4947911 magnetization 2.5545437
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.582650 electrons x Angstroem
Tr[quadrupol] -14416.442113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009932 eV
added-field ion interaction -53.732305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57508E+00 rms(broyden)= 0.57457E+00
rms(prec ) = 0.64364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
13.4989 3.2438 3.2438 2.1497 1.5987 1.5987 0.7905 0.7905 0.6934 0.6934
0.7034 0.7034 0.6880 0.6880 0.6458 0.4506 0.3783 0.3783 0.1389 0.3648
0.1280 0.3028 0.3028 0.2256 0.2437 0.2437 0.2383 0.1907 0.1685 0.1828
0.1827 0.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.90998889
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400539.21654678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75905725
PAW double counting = 61613.74844672 -59990.11608793
entropy T*S EENTRO = 0.01357925
eigenvalues EBANDS = -2187.04209489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46188613 eV
energy without entropy = -415.47546538 energy(sigma->0) = -415.46641254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) : 0.4147633E-01 (-0.2980846E-03)
number of electron 674.0000009 magnetization 4.0124243
augmentation part 199.4934059 magnetization 2.7406138
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.579363 electrons x Angstroem
Tr[quadrupol] -14416.399933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009820 eV
added-field ion interaction -55.157811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57401E+00 rms(broyden)= 0.57398E+00
rms(prec ) = 0.64303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
13.4769 3.2666 3.2666 2.1157 1.6137 1.6137 0.8545 0.8545 0.8582 0.8582
0.6852 0.6852 0.4582 0.6213 0.6213 0.6385 0.4885 0.3783 0.3783 0.3688
0.3082 0.3082 0.1280 0.2555 0.2411 0.2411 0.2254 0.1685 0.1908 0.1835
0.1835 0.1821 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.48459431
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400539.68349162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79804780
PAW double counting = 61612.08207858 -59988.44147161
entropy T*S EENTRO = 0.01349974
eigenvalues EBANDS = -2185.15543835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42040979 eV
energy without entropy = -415.43390953 energy(sigma->0) = -415.42490971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11425
total energy-change (2. order) : 0.1293818E-01 (-0.1363988E-02)
number of electron 674.0000009 magnetization 1.2574931
augmentation part 199.4616554 magnetization 0.1343248
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.587103 electrons x Angstroem
Tr[quadrupol] -14416.447358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010084 eV
added-field ion interaction -57.646379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58108E+00 rms(broyden)= 0.58105E+00
rms(prec ) = 0.65829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
14.9523 3.2759 3.2759 1.9904 1.6845 1.6845 0.7716 0.9847 0.9847 0.9808
0.9808 0.6845 0.6845 0.5970 0.5970 0.5438 0.5438 0.4882 0.3782 0.3782
0.3634 0.3019 0.3019 0.1280 0.2442 0.2442 0.2258 0.2363 0.1907 0.1828
0.1834 0.1685 0.1722 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.99576247
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400543.15660220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78457128
PAW double counting = 61625.91655378 -60002.38322859
entropy T*S EENTRO = 0.01186612
eigenvalues EBANDS = -2179.05816584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40747162 eV
energy without entropy = -415.41933774 energy(sigma->0) = -415.41142699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15367
total energy-change (2. order) :-0.2340620E+00 (-0.2185754E-01)
number of electron 674.0000009 magnetization 0.4703889
augmentation part 199.4947155 magnetization 1.3641311
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.700536 electrons x Angstroem
Tr[quadrupol] -14417.807726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014357 eV
added-field ion interaction -68.784097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57941E+00 rms(broyden)= 0.57661E+00
rms(prec ) = 0.66219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
17.2573 3.2281 3.2281 1.8762 1.8762 1.6810 1.1139 1.1139 1.0467 1.0467
0.6890 0.6845 0.6845 0.6532 0.6532 0.5509 0.4976 0.4976 0.3782 0.3782
0.3527 0.3527 0.3036 0.3036 0.1280 0.2439 0.2439 0.2256 0.2373 0.1908
0.1829 0.1829 0.1685 0.1691 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.85377181
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400564.78823746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82026401
PAW double counting = 61642.13585833 -60019.03069926
entropy T*S EENTRO = 0.01369222
eigenvalues EBANDS = -2146.12795465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64153363 eV
energy without entropy = -415.65522586 energy(sigma->0) = -415.64609771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14983
total energy-change (2. order) :-0.4104249E+00 (-0.6358190E-02)
number of electron 674.0000009 magnetization 1.6211303
augmentation part 199.5756620 magnetization 2.6522170
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.758088 electrons x Angstroem
Tr[quadrupol] -14418.102319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016813 eV
added-field ion interaction -69.911339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53054E+00 rms(broyden)= 0.53041E+00
rms(prec ) = 0.61218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
17.9993 3.2628 3.2628 1.9613 1.9613 1.5785 1.1930 1.1930 1.0844 1.0844
0.6517 0.6848 0.6848 0.6763 0.6763 0.5385 0.5385 0.4733 0.4733 0.3783
0.3783 0.3881 0.3541 0.1280 0.3000 0.3000 0.2436 0.2436 0.2258 0.2351
0.1908 0.1828 0.1830 0.1685 0.1688 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.72407384
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400552.09938580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23943781
PAW double counting = 61661.81514085 -60039.33053656
entropy T*S EENTRO = 0.01475453
eigenvalues EBANDS = -2156.89721453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05195851 eV
energy without entropy = -416.06671304 energy(sigma->0) = -416.05687668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14147
total energy-change (2. order) :-0.1025813E+00 (-0.4510218E-02)
number of electron 674.0000009 magnetization 1.8626157
augmentation part 199.6342758 magnetization 2.7436592
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.695647 electrons x Angstroem
Tr[quadrupol] -14417.276440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014157 eV
added-field ion interaction -62.077439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50200E+00 rms(broyden)= 0.50199E+00
rms(prec ) = 0.57571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
19.2105 3.2264 3.2264 1.9926 1.9926 1.5538 1.3809 1.3809 1.0653 1.0653
0.6241 0.6853 0.6853 0.7143 0.7143 0.5579 0.5579 0.5603 0.5603 0.3783
0.3783 0.4147 0.3640 0.1280 0.2982 0.2982 0.2256 0.2491 0.2447 0.2422
0.2412 0.1908 0.1829 0.1829 0.1685 0.1685 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.56062904
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400522.99885305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76822089
PAW double counting = 61682.34248117 -60060.11516367
entropy T*S EENTRO = 0.01150767
eigenvalues EBANDS = -2193.20513320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15453979 eV
energy without entropy = -416.16604746 energy(sigma->0) = -416.15837568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14113
total energy-change (2. order) :-0.1448178E+00 (-0.7928081E-02)
number of electron 674.0000009 magnetization 1.4396340
augmentation part 200.0567390 magnetization 1.3926174
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.592264 electrons x Angstroem
Tr[quadrupol] -14416.228648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010262 eV
added-field ion interaction -52.851793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19088E+00 rms(broyden)= 0.18558E+00
rms(prec ) = 0.22671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
20.2881 3.1137 3.1137 2.1120 2.1120 1.5445 1.4799 1.4799 1.0560 1.0560
0.6253 0.6855 0.6855 0.6799 0.6799 0.6666 0.6666 0.5620 0.4983 0.4983
0.3782 0.3782 0.3613 0.3613 0.1280 0.3006 0.3006 0.2256 0.2461 0.2427
0.2379 0.2379 0.1908 0.1829 0.1829 0.1685 0.1685 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.79017047
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400485.37399017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35307482
PAW double counting = 61694.57817612 -60072.49183397
entropy T*S EENTRO = 0.00326945
eigenvalues EBANDS = -2239.63999567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29935758 eV
energy without entropy = -416.30262703 energy(sigma->0) = -416.30044740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12153
total energy-change (2. order) :-0.4887860E+00 (-0.1239478E-02)
number of electron 674.0000009 magnetization 0.9211879
augmentation part 200.0768965 magnetization 0.9503222
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.575747 electrons x Angstroem
Tr[quadrupol] -14416.062242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009698 eV
added-field ion interaction -49.660119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19222E+00 rms(broyden)= 0.19199E+00
rms(prec ) = 0.24014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
21.0608 3.0451 3.0451 2.2693 2.2693 1.5117 1.5117 1.4949 1.0526 1.0526
0.6257 0.7629 0.7629 0.6843 0.6843 0.6972 0.6972 0.5873 0.5021 0.5021
0.3783 0.3783 0.3731 0.3731 0.3031 0.3031 0.1280 0.2606 0.2427 0.2427
0.2351 0.2259 0.2058 0.1907 0.1828 0.1828 0.1685 0.1685 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.98240923
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400471.84762407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80379698
PAW double counting = 61697.82258823 -60075.79930606
entropy T*S EENTRO = 0.00205934
eigenvalues EBANDS = -2256.23383861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78814361 eV
energy without entropy = -416.79020294 energy(sigma->0) = -416.78883005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11478
total energy-change (2. order) :-0.1823418E-01 (-0.7586454E-03)
number of electron 674.0000009 magnetization 0.7540978
augmentation part 200.0917855 magnetization 0.8769745
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.575960 electrons x Angstroem
Tr[quadrupol] -14415.920263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009705 eV
added-field ion interaction -47.960037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17762E+00 rms(broyden)= 0.17760E+00
rms(prec ) = 0.22528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
21.4366 3.0372 3.0372 2.3919 2.3919 1.5231 1.5231 1.4345 1.0364 1.0364
0.6259 0.8859 0.8859 0.6844 0.6844 0.7305 0.7305 0.4999 0.4999 0.5386
0.4935 0.3783 0.3783 0.3853 0.3625 0.2988 0.2988 0.1280 0.2256 0.2501
0.2426 0.2426 0.2385 0.1908 0.1829 0.1829 0.1684 0.1684 0.1745 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.68248403
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400460.14365827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68723493
PAW double counting = 61704.95391279 -60083.02495030
entropy T*S EENTRO = 0.00291038
eigenvalues EBANDS = -2269.44608271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80637779 eV
energy without entropy = -416.80928817 energy(sigma->0) = -416.80734791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11819
total energy-change (2. order) :-0.3479431E-01 (-0.9624643E-03)
number of electron 674.0000009 magnetization 0.7712819
augmentation part 200.1142346 magnetization 0.9038559
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.557913 electrons x Angstroem
Tr[quadrupol] -14415.358941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009106 eV
added-field ion interaction -44.792605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14200E+00 rms(broyden)= 0.14200E+00
rms(prec ) = 0.17527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
21.5797 3.0388 3.0388 2.4816 2.4816 1.4305 1.4305 1.3546 1.1947 1.1947
0.9515 0.9515 0.6260 0.6849 0.6849 0.7480 0.7480 0.5654 0.5654 0.5063
0.5063 0.3783 0.3783 0.4056 0.3646 0.1280 0.3142 0.3007 0.3007 0.2256
0.2441 0.2441 0.2386 0.2386 0.1908 0.1829 0.1829 0.1684 0.1683 0.1718
0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.85051437
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400439.72579092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52376104
PAW double counting = 61715.76877382 -60093.94399869
entropy T*S EENTRO = 0.00231476
eigenvalues EBANDS = -2292.79851784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84117210 eV
energy without entropy = -416.84348686 energy(sigma->0) = -416.84194368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11765
total energy-change (2. order) :-0.7636804E-01 (-0.9049186E-03)
number of electron 674.0000009 magnetization 0.6271657
augmentation part 200.1309311 magnetization 0.7115316
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.539861 electrons x Angstroem
Tr[quadrupol] -14415.204674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008526 eV
added-field ion interaction -28.846653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10117E+00 rms(broyden)= 0.10116E+00
rms(prec ) = 0.11010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
21.7122 3.0271 3.0271 2.5129 2.5129 1.4284 1.3545 1.3545 1.2944 1.2944
0.9615 0.9615 0.6260 0.6851 0.6851 0.7253 0.7253 0.5602 0.5602 0.4916
0.4916 0.3783 0.3783 0.4400 0.3484 0.3388 0.3388 0.1280 0.3048 0.2832
0.2256 0.2458 0.2458 0.2399 0.2399 0.1908 0.1829 0.1829 0.1208 0.1682
0.1684 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.79704580
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400416.88720218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33402774
PAW double counting = 61725.18221310 -60103.41139481
entropy T*S EENTRO = 0.00187221
eigenvalues EBANDS = -2331.41587336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91754014 eV
energy without entropy = -416.91941235 energy(sigma->0) = -416.91816421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) :-0.1569927E+00 (-0.2786680E-03)
number of electron 674.0000009 magnetization 0.1745443
augmentation part 200.1371773 magnetization 0.2693087
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.518824 electrons x Angstroem
Tr[quadrupol] -14414.742307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007875 eV
added-field ion interaction -30.818527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10232E+00 rms(broyden)= 0.10232E+00
rms(prec ) = 0.10973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
21.8929 3.0186 3.0186 2.5749 2.5749 1.6838 1.4303 1.4303 1.2351 1.2351
1.0022 1.0022 0.6261 0.6853 0.6853 0.7027 0.7027 0.6605 0.6605 0.5174
0.5174 0.4917 0.4917 0.3783 0.3783 0.3672 0.3672 0.1280 0.2970 0.2970
0.2849 0.2256 0.2441 0.2441 0.2382 0.2382 0.1908 0.1829 0.1829 0.1684
0.1682 0.1711 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.82582378
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400408.24493372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13584799
PAW double counting = 61725.94527416 -60104.17460280
entropy T*S EENTRO = 0.00190938
eigenvalues EBANDS = -2338.04562298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07453283 eV
energy without entropy = -417.07644221 energy(sigma->0) = -417.07516929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11411
total energy-change (2. order) :-0.2876903E-01 (-0.1046312E-02)
number of electron 674.0000009 magnetization -0.0001198
augmentation part 200.1427137 magnetization 0.1531863
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.496489 electrons x Angstroem
Tr[quadrupol] -14414.266380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007211 eV
added-field ion interaction -30.973152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12912E+00 rms(broyden)= 0.12912E+00
rms(prec ) = 0.13512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
21.8766 3.0317 3.0317 2.5839 2.5839 1.7616 1.5329 1.5329 1.1954 1.1954
1.0744 1.0744 0.6262 0.6847 0.6847 0.7418 0.7418 0.7039 0.7039 0.5328
0.5328 0.5061 0.5061 0.3783 0.3783 0.3885 0.3628 0.1280 0.3147 0.3012
0.3012 0.2256 0.2467 0.2421 0.2421 0.2421 0.2421 0.1208 0.1908 0.1829
0.1829 0.1684 0.1682 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.67186188
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400397.75033771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03876590
PAW double counting = 61723.51289882 -60101.73682478
entropy T*S EENTRO = 0.00219629
eigenvalues EBANDS = -2348.32363361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10330186 eV
energy without entropy = -417.10549815 energy(sigma->0) = -417.10403396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11932
total energy-change (2. order) : 0.3173486E-01 (-0.1792086E-02)
number of electron 674.0000009 magnetization 0.0217847
augmentation part 200.1442446 magnetization 0.1792917
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.477436 electrons x Angstroem
Tr[quadrupol] -14414.151144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006669 eV
added-field ion interaction -21.237589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16846E+00 rms(broyden)= 0.16845E+00
rms(prec ) = 0.17135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
21.4075 3.0725 3.0725 2.8468 2.2765 1.5461 1.5461 0.6366 1.0123 1.0123
0.9328 0.9328 0.6684 0.6684 0.6045 0.6045 0.5927 0.4821 0.4821 0.3943
0.3943 0.3866 0.3866 0.1350 0.1350 0.3264 0.2980 0.2980 0.2489 0.2489
0.2507 0.2219 0.2384 0.2324 0.1929 0.1702 0.1702 0.1676 0.1843 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.40796821
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400386.42610806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99000508
PAW double counting = 61724.45085611 -60102.69664968
entropy T*S EENTRO = 0.00210255
eigenvalues EBANDS = -2369.28151257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07156700 eV
energy without entropy = -417.07366955 energy(sigma->0) = -417.07226785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13331
total energy-change (2. order) : 0.1045834E+00 (-0.4159419E-02)
number of electron 674.0000009 magnetization -0.1957383
augmentation part 200.1381813 magnetization -0.0666350
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.439865 electrons x Angstroem
Tr[quadrupol] -14413.302281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005660 eV
added-field ion interaction -20.878735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23163E+00 rms(broyden)= 0.23162E+00
rms(prec ) = 0.23432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
21.3959 3.0799 3.0799 2.8599 2.2761 1.5528 1.5528 0.5966 1.0127 1.0127
0.9315 0.9315 0.6668 0.6668 0.0999 0.6064 0.6064 0.6058 0.4752 0.4752
0.3701 0.3701 0.4121 0.3815 0.3297 0.2982 0.2982 0.2610 0.2610 0.1458
0.1458 0.2507 0.2380 0.2380 0.2237 0.1953 0.1691 0.1691 0.1689 0.1848
0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.76782997
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400370.08024591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96944792
PAW double counting = 61730.81072079 -60109.09715497
entropy T*S EENTRO = 0.00252370
eigenvalues EBANDS = -2385.82187649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96698363 eV
energy without entropy = -416.96950734 energy(sigma->0) = -416.96782487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11440
total energy-change (2. order) : 0.4704671E-01 (-0.1018409E-02)
number of electron 674.0000009 magnetization -0.0767708
augmentation part 200.0480059 magnetization 0.2865101
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.441171 electrons x Angstroem
Tr[quadrupol] -14413.190291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005694 eV
added-field ion interaction -22.257014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22644E+00 rms(broyden)= 0.22611E+00
rms(prec ) = 0.24477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
21.5823 3.0942 3.0942 2.9338 2.3323 0.6354 1.2308 1.2308 0.8460 0.8460
1.0426 1.0426 1.0697 1.0697 0.6820 0.6820 0.6090 0.5777 0.5777 0.5107
0.5107 0.4079 0.4079 0.4092 0.1190 0.1190 0.3788 0.3392 0.2975 0.2975
0.2838 0.2285 0.2398 0.2398 0.2495 0.2530 0.1706 0.1706 0.1685 0.1912
0.1834 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.38951702
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400368.67066139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97555544
PAW double counting = 61730.59033591 -60108.88777605
entropy T*S EENTRO = 0.00043774
eigenvalues EBANDS = -2385.79911694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91993693 eV
energy without entropy = -416.92037466 energy(sigma->0) = -416.92008284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12692
total energy-change (2. order) : 0.1264022E-01 (-0.7535964E-03)
number of electron 674.0000009 magnetization -0.2296958
augmentation part 200.1565574 magnetization -0.1352042
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.404821 electrons x Angstroem
Tr[quadrupol] -14412.593052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004794 eV
added-field ion interaction -20.423145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28593E+00 rms(broyden)= 0.28575E+00
rms(prec ) = 0.28748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
21.7787 3.1322 3.1322 2.9155 2.2108 1.8370 1.8370 1.8005 0.6496 0.9940
0.9940 0.9129 0.8474 0.8474 0.7801 0.7801 0.6019 0.5873 0.5873 0.5060
0.5060 0.4217 0.4217 0.4177 0.3765 0.1211 0.1211 0.3468 0.2973 0.2973
0.2889 0.2575 0.2519 0.2281 0.2382 0.2382 0.2366 0.1913 0.1707 0.1707
0.1686 0.1834 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.22428568
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400354.35094959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96771327
PAW double counting = 61727.20018528 -60105.47142514
entropy T*S EENTRO = 0.00164695
eigenvalues EBANDS = -2401.96052452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90729670 eV
energy without entropy = -416.90894365 energy(sigma->0) = -416.90784569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13840
total energy-change (2. order) : 0.1168786E+00 (-0.3558228E-02)
number of electron 674.0000009 magnetization -0.2042751
augmentation part 200.1768126 magnetization -0.1335518
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.354346 electrons x Angstroem
Tr[quadrupol] -14411.969917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003673 eV
added-field ion interaction -16.819448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35724E+00 rms(broyden)= 0.35723E+00
rms(prec ) = 0.35780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
21.7834 3.1307 3.1307 2.9275 2.2259 1.8081 1.8081 1.7782 0.6707 0.9891
0.9891 0.8470 0.8470 0.9185 0.7793 0.7793 0.0804 0.5160 0.5160 0.6004
0.5872 0.5872 0.4332 0.4332 0.1109 0.1109 0.4127 0.3758 0.3474 0.2973
0.2973 0.2905 0.2650 0.2523 0.2286 0.2397 0.2397 0.2421 0.1690 0.1690
0.1698 0.1909 0.1835 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.82910402
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400338.15996902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98777616
PAW double counting = 61723.65299831 -60101.90507430
entropy T*S EENTRO = 0.00133069
eigenvalues EBANDS = -2421.67835527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79041806 eV
energy without entropy = -416.79174875 energy(sigma->0) = -416.79086162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.5008444E-01 (-0.1364461E-03)
number of electron 674.0000009 magnetization -0.1195295
augmentation part 200.1715857 magnetization -0.0442963
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.366093 electrons x Angstroem
Tr[quadrupol] -14412.081904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003921 eV
added-field ion interaction -17.377029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34263E+00 rms(broyden)= 0.34263E+00
rms(prec ) = 0.34349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
15.5854 2.7258 2.7258 2.5054 1.4762 2.1228 1.6565 1.6565 1.4215 0.4217
0.9288 0.9288 0.7388 0.7388 0.7852 0.6625 0.6625 0.5789 0.5789 0.4646
0.4646 0.4070 0.0906 0.1135 0.3633 0.3422 0.2993 0.2950 0.2950 0.2833
0.2126 0.2655 0.2521 0.2440 0.2440 0.1897 0.1823 0.1793 0.1706 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.27127558
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400340.96419829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95047733
PAW double counting = 61723.79369071 -60102.04954231
entropy T*S EENTRO = 0.00145799
eigenvalues EBANDS = -2418.32543486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84050249 eV
energy without entropy = -416.84196048 energy(sigma->0) = -416.84098849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15083
total energy-change (2. order) :-0.1558914E+00 (-0.3105678E-02)
number of electron 674.0000009 magnetization -0.2094767
augmentation part 199.9141305 magnetization 0.4163975
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.433281 electrons x Angstroem
Tr[quadrupol] -14413.034254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005492 eV
added-field ion interaction -19.273457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27947E+00 rms(broyden)= 0.27794E+00
rms(prec ) = 0.32999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
15.9789 2.7383 2.6740 2.6740 2.5419 2.1860 1.7032 1.5652 1.5652 0.4881
0.9597 0.9597 0.7851 0.7130 0.7130 0.6221 0.6221 0.6006 0.6006 0.4769
0.4769 0.4511 0.0843 0.1046 0.3986 0.3634 0.3345 0.1679 0.1716 0.1752
0.1822 0.1912 0.2124 0.3010 0.2909 0.2822 0.2822 0.2610 0.2439 0.2468
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.37327658
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400363.19340425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87448440
PAW double counting = 61729.26960834 -60107.58000852
entropy T*S EENTRO = 0.00154373
eigenvalues EBANDS = -2394.22366551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99639387 eV
energy without entropy = -416.99793760 energy(sigma->0) = -416.99690844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15382
total energy-change (2. order) :-0.2854240E-03 (-0.6224925E-02)
number of electron 674.0000009 magnetization 0.2687595
augmentation part 199.8622083 magnetization 1.0421282
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.481623 electrons x Angstroem
Tr[quadrupol] -14413.371016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006786 eV
added-field ion interaction -21.423819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33499E+00 rms(broyden)= 0.33480E+00
rms(prec ) = 0.39758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
15.8485 3.1620 2.7254 2.7254 2.6175 2.1427 1.7196 1.5342 1.5342 0.5024
0.9461 0.9461 0.7970 0.6885 0.6885 0.6550 0.6550 0.6038 0.6038 0.5339
0.5339 0.4317 0.4317 0.0768 0.4080 0.1118 0.3605 0.3389 0.1693 0.1693
0.1781 0.1884 0.1821 0.2125 0.3051 0.2941 0.2888 0.2741 0.2444 0.2475
0.2475 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.22162061
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400370.81127689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94374455
PAW double counting = 61722.29422766 -60100.60087567
entropy T*S EENTRO = 0.00459653
eigenvalues EBANDS = -2384.53048744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99667929 eV
energy without entropy = -417.00127582 energy(sigma->0) = -416.99821147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13614
total energy-change (2. order) : 0.2131165E-01 (-0.2713087E-02)
number of electron 674.0000009 magnetization 0.3500900
augmentation part 200.1308663 magnetization 0.4162390
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.471012 electrons x Angstroem
Tr[quadrupol] -14413.137409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006490 eV
added-field ion interaction -22.357167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14171E+00 rms(broyden)= 0.13832E+00
rms(prec ) = 0.14546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
15.8521 3.5330 2.7537 2.7537 2.6991 2.1214 2.1214 1.4864 1.4864 0.4853
0.9346 0.9346 0.8332 0.8332 0.8082 0.6770 0.6770 0.6270 0.6270 0.5798
0.5409 0.4882 0.4882 0.0730 0.4046 0.1058 0.3614 0.3434 0.3184 0.1668
0.1706 0.1761 0.1914 0.1823 0.2115 0.2922 0.2707 0.2707 0.2743 0.2527
0.2527 0.2442 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.28856765
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400368.38925416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96470023
PAW double counting = 61725.68445412 -60103.98886180
entropy T*S EENTRO = 0.00216299
eigenvalues EBANDS = -2386.01890804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97536764 eV
energy without entropy = -416.97753064 energy(sigma->0) = -416.97608864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14423
total energy-change (2. order) :-0.3651328E+00 (-0.1767854E-02)
number of electron 674.0000009 magnetization 0.7726888
augmentation part 200.1150993 magnetization 0.8282690
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.491714 electrons x Angstroem
Tr[quadrupol] -14413.155666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007073 eV
added-field ion interaction -21.872711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10699E+00 rms(broyden)= 0.10685E+00
rms(prec ) = 0.11916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
15.6458 3.7836 3.1860 2.7547 2.7547 2.3460 2.0788 1.4410 1.4410 0.4948
0.9470 0.9470 0.9646 0.9646 0.7972 0.7027 0.7027 0.6278 0.6278 0.5920
0.5920 0.4825 0.4825 0.0739 0.4056 0.4056 0.1089 0.3624 0.3261 0.3146
0.2897 0.2897 0.2935 0.1670 0.2116 0.1705 0.1767 0.1822 0.1900 0.2723
0.2491 0.2491 0.2451 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.77244119
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400369.35365961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60679391
PAW double counting = 61726.01784815 -60104.30792275
entropy T*S EENTRO = 0.00209917
eigenvalues EBANDS = -2385.55987191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34050048 eV
energy without entropy = -417.34259966 energy(sigma->0) = -417.34120021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14611
total energy-change (2. order) :-0.1127942E+00 (-0.2354257E-02)
number of electron 674.0000009 magnetization 0.4783195
augmentation part 200.1118510 magnetization 0.4096956
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.497464 electrons x Angstroem
Tr[quadrupol] -14413.009178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007240 eV
added-field ion interaction -20.644233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84314E-01 rms(broyden)= 0.84237E-01
rms(prec ) = 0.97926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
12.4824 4.1596 3.7424 2.3952 2.3952 2.2074 1.4754 1.4754 0.4936 1.0234
1.0234 0.8535 0.8535 0.7107 0.7107 0.6299 0.6299 0.5977 0.4812 0.4812
0.5037 0.0764 0.1027 0.3990 0.3564 0.3463 0.1908 0.1666 0.1710 0.1759
0.1827 0.3194 0.3104 0.2870 0.2870 0.2694 0.2469 0.2469 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.00075299
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400367.90822685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50348105
PAW double counting = 61730.94461760 -60109.21058192
entropy T*S EENTRO = 0.00137926
eigenvalues EBANDS = -2388.26648821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45329472 eV
energy without entropy = -417.45467398 energy(sigma->0) = -417.45375447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14204
total energy-change (2. order) :-0.1122268E+00 (-0.9878274E-03)
number of electron 674.0000009 magnetization 0.2124653
augmentation part 200.0789698 magnetization 0.1627045
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.546765 electrons x Angstroem
Tr[quadrupol] -14411.910522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008746 eV
added-field ion interaction -45.528969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11525E+00 rms(broyden)= 0.11518E+00
rms(prec ) = 0.14121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
14.7525 4.2083 3.8428 2.4252 2.4252 2.2232 1.5558 1.5558 0.4786 1.0751
1.0751 0.8397 0.8397 0.7192 0.7192 0.6213 0.6213 0.5776 0.4981 0.4981
0.0755 0.0755 0.4776 0.4333 0.4333 0.3702 0.1887 0.1826 0.1713 0.1695
0.1671 0.3423 0.3120 0.3030 0.3030 0.2641 0.2641 0.2466 0.2466 0.2413
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.11451004
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400370.74336224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39632197
PAW double counting = 61733.87253866 -60112.15812507
entropy T*S EENTRO = 0.00270801
eigenvalues EBANDS = -2360.53188429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56552156 eV
energy without entropy = -417.56822957 energy(sigma->0) = -417.56642423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12863
total energy-change (2. order) :-0.1977110E-01 (-0.4234565E-03)
number of electron 674.0000009 magnetization 0.2433482
augmentation part 199.9899797 magnetization 0.0082178
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.557009 electrons x Angstroem
Tr[quadrupol] -14411.298756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009077 eV
added-field ion interaction -56.353420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21225E+00 rms(broyden)= 0.21188E+00
rms(prec ) = 0.25170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
14.7354 4.2632 3.8289 2.4671 2.4671 2.2473 1.5640 1.5640 0.5493 1.0611
1.0611 0.8174 0.8174 0.7293 0.7293 0.6170 0.6170 0.5531 0.5531 0.5407
0.5051 0.5051 0.0679 0.0679 0.4361 0.3664 0.3477 0.1671 0.1702 0.1702
0.1827 0.1883 0.2057 0.3120 0.2969 0.2969 0.2667 0.2667 0.2463 0.2463
0.2498 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.28972834
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400368.98531234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37962991
PAW double counting = 61734.53528785 -60112.81981765
entropy T*S EENTRO = -0.00013373
eigenvalues EBANDS = -2351.46644639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58529266 eV
energy without entropy = -417.58515893 energy(sigma->0) = -417.58524808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11837
total energy-change (2. order) :-0.3165770E-01 (-0.6715740E-03)
number of electron 674.0000009 magnetization 0.0612316
augmentation part 199.7500155 magnetization -0.7658395
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.573313 electrons x Angstroem
Tr[quadrupol] -14411.146752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009616 eV
added-field ion interaction -63.134555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50002E+00 rms(broyden)= 0.49908E+00
rms(prec ) = 0.57473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
14.4307 4.3021 3.8312 2.6084 2.6084 2.2451 1.5194 1.5194 1.1386 1.1386
0.4909 0.8036 0.8036 0.5880 0.5880 0.6686 0.6686 0.6348 0.6348 0.0255
0.5618 0.5050 0.5050 0.0792 0.4225 0.3531 0.3463 0.1851 0.1851 0.3173
0.3173 0.3126 0.1681 0.1681 0.1738 0.1894 0.1824 0.2778 0.2778 0.2499
0.2460 0.2460 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.50805504
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400372.85308978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41310604
PAW double counting = 61735.61617808 -60113.90479942
entropy T*S EENTRO = 0.00935973
eigenvalues EBANDS = -2340.88753140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61695036 eV
energy without entropy = -417.62631009 energy(sigma->0) = -417.62007027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12470
total energy-change (2. order) : 0.1426584E+00 (-0.7726473E-03)
number of electron 674.0000009 magnetization -0.0194278
augmentation part 199.9023151 magnetization -0.4287960
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.574216 electrons x Angstroem
Tr[quadrupol] -14410.879870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009646 eV
added-field ion interaction -66.660477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31790E+00 rms(broyden)= 0.31768E+00
rms(prec ) = 0.37159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
14.4502 3.9122 3.8211 2.6244 2.6244 2.2735 1.5813 1.5813 0.6577 1.1284
1.1284 0.8059 0.8059 0.6932 0.6932 0.6308 0.6308 0.6823 0.6823 0.0691
0.5663 0.4807 0.4807 0.4553 0.0833 0.3646 0.3646 0.3552 0.3424 0.1523
0.1573 0.1695 0.1695 0.1885 0.1825 0.3056 0.3056 0.3022 0.2183 0.2659
0.2479 0.2479 0.2400 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.98210253
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400370.26688760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48868385
PAW double counting = 61735.12275765 -60113.41559270
entropy T*S EENTRO = 0.00047182
eigenvalues EBANDS = -2339.86759889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47429198 eV
energy without entropy = -417.47476380 energy(sigma->0) = -417.47444925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12727
total energy-change (2. order) :-0.4125596E-01 (-0.7751289E-03)
number of electron 674.0000009 magnetization -0.3499341
augmentation part 200.0886324 magnetization -0.2957286
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.557178 electrons x Angstroem
Tr[quadrupol] -14410.710143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009082 eV
added-field ion interaction -64.682603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10557E+00 rms(broyden)= 0.10250E+00
rms(prec ) = 0.12519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
9.9026 4.0954 3.9722 2.3478 1.8380 1.5271 1.5271 1.3570 1.3570 0.5763
0.8716 0.8716 0.7138 0.7138 0.0850 0.5367 0.5367 0.6220 0.5942 0.5042
0.5042 0.0784 0.4799 0.4259 0.4259 0.1344 0.3315 0.3170 0.3170 0.1642
0.1719 0.1802 0.1863 0.3017 0.2186 0.2798 0.2673 0.2574 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.96054007
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400365.26105514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43125192
PAW double counting = 61734.95429800 -60113.24443234
entropy T*S EENTRO = 0.00255878
eigenvalues EBANDS = -2346.84048058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51554794 eV
energy without entropy = -417.51810671 energy(sigma->0) = -417.51640086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14127
total energy-change (2. order) :-0.1430141E+00 (-0.8656693E-03)
number of electron 674.0000009 magnetization -0.4336574
augmentation part 200.0984547 magnetization -0.2967201
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.543706 electrons x Angstroem
Tr[quadrupol] -14410.361679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008648 eV
added-field ion interaction -63.118589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99094E-01 rms(broyden)= 0.98847E-01
rms(prec ) = 0.11850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
9.9620 3.9400 4.2775 2.3807 1.7742 1.3893 1.3893 1.5318 1.5318 0.6370
0.8549 0.8549 0.6759 0.6759 0.5484 0.5484 0.0838 0.6457 0.6457 0.5524
0.4507 0.4507 0.4468 0.4468 0.0816 0.1198 0.3806 0.3450 0.3236 0.3236
0.1645 0.1719 0.1794 0.1854 0.2110 0.3008 0.2924 0.2429 0.2429 0.2561
0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.52498834
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400356.60108577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27930685
PAW double counting = 61733.54270736 -60111.83743353
entropy T*S EENTRO = 0.00235180
eigenvalues EBANDS = -2357.05116840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65856201 eV
energy without entropy = -417.66091381 energy(sigma->0) = -417.65934594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12304
total energy-change (2. order) :-0.2478811E-01 (-0.2814554E-03)
number of electron 674.0000009 magnetization -0.3016036
augmentation part 200.0927489 magnetization -0.1280458
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.532451 electrons x Angstroem
Tr[quadrupol] -14410.276871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008294 eV
added-field ion interaction -60.223399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10609E+00 rms(broyden)= 0.10605E+00
rms(prec ) = 0.12705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9876
9.7712 4.7015 3.9534 2.3344 1.7749 1.3898 1.3898 1.4229 1.4229 0.6016
0.8594 0.8594 0.6877 0.6877 0.6759 0.6759 0.7410 0.0961 0.6066 0.6066
0.4746 0.4746 0.4722 0.4722 0.0820 0.1090 0.4009 0.3268 0.3268 0.3344
0.1645 0.1725 0.1754 0.1818 0.2113 0.3042 0.2910 0.2282 0.2696 0.2592
0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.42053227
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400352.33279670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24842120
PAW double counting = 61733.71203992 -60112.00609822
entropy T*S EENTRO = 0.00192437
eigenvalues EBANDS = -2364.20914432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68335012 eV
energy without entropy = -417.68527449 energy(sigma->0) = -417.68399158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.5899757E-03 (-0.8091277E-04)
number of electron 674.0000009 magnetization -0.3067595
augmentation part 200.1025312 magnetization -0.1858729
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.521730 electrons x Angstroem
Tr[quadrupol] -14410.156224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007963 eV
added-field ion interaction -59.010758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99057E-01 rms(broyden)= 0.99052E-01
rms(prec ) = 0.11779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9966
9.9752 5.0860 3.8515 2.3980 1.6573 1.4108 1.4108 1.3514 1.3514 0.6317
0.9328 0.9328 0.9070 0.9070 0.6768 0.6768 0.7179 0.0905 0.5823 0.5823
0.4870 0.4870 0.5102 0.5102 0.0747 0.4463 0.4024 0.1217 0.3269 0.3269
0.3349 0.1644 0.1713 0.1838 0.1838 0.1800 0.2139 0.3026 0.2859 0.2692
0.2436 0.2436 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.63350428
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400349.57281030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24781648
PAW double counting = 61735.31489417 -60113.60684911
entropy T*S EENTRO = 0.00215517
eigenvalues EBANDS = -2368.18442213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68394010 eV
energy without entropy = -417.68609526 energy(sigma->0) = -417.68465848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13218
total energy-change (2. order) :-0.9320121E-02 (-0.4440102E-03)
number of electron 674.0000009 magnetization -0.4304650
augmentation part 200.1000623 magnetization -0.3077757
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.504020 electrons x Angstroem
Tr[quadrupol] -14410.029514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007432 eV
added-field ion interaction -55.503860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10887E+00 rms(broyden)= 0.10887E+00
rms(prec ) = 0.12650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0210
10.7535 5.2402 3.8189 2.4739 1.6787 1.6787 1.4484 1.4484 0.5975 1.1727
1.1727 1.1604 0.8770 0.8770 0.7064 0.7064 0.0930 0.6133 0.6133 0.6294
0.6294 0.4996 0.4996 0.0775 0.4771 0.4771 0.1216 0.4041 0.1629 0.1670
0.1715 0.1799 0.1863 0.3470 0.3247 0.3247 0.3190 0.2081 0.2981 0.2761
0.2425 0.2441 0.2589 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.14093310
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400344.24327657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22882910
PAW double counting = 61736.15498313 -60114.44362179
entropy T*S EENTRO = 0.00186905
eigenvalues EBANDS = -2377.01474760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69326022 eV
energy without entropy = -417.69512927 energy(sigma->0) = -417.69388323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12862
total energy-change (2. order) :-0.1167794E-01 (-0.4104123E-03)
number of electron 674.0000009 magnetization -0.4508888
augmentation part 200.0923184 magnetization -0.2928230
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.490564 electrons x Angstroem
Tr[quadrupol] -14409.867914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007040 eV
added-field ion interaction -54.022091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12323E+00 rms(broyden)= 0.12321E+00
rms(prec ) = 0.14081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
9.5705 6.0481 2.4081 1.5214 1.2628 1.5052 1.5052 1.1973 1.1973 0.9869
0.9869 1.0296 0.7289 0.7289 0.0809 0.7028 0.5812 0.5812 0.5430 0.5430
0.5429 0.0831 0.4322 0.3217 0.3217 0.3694 0.3502 0.1562 0.1562 0.1679
0.1700 0.2082 0.3151 0.2769 0.2769 0.2311 0.2436 0.2613 0.2820 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.62309388
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400339.69472533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20548060
PAW double counting = 61735.93333083 -60114.21846110
entropy T*S EENTRO = 0.00151035
eigenvalues EBANDS = -2383.03693873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70493816 eV
energy without entropy = -417.70644851 energy(sigma->0) = -417.70544161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12044
total energy-change (2. order) : 0.3547432E-02 (-0.2067811E-03)
number of electron 674.0000009 magnetization -0.3944752
augmentation part 200.0959159 magnetization -0.2481153
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.479042 electrons x Angstroem
Tr[quadrupol] -14409.766495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006714 eV
added-field ion interaction -52.753267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13219E+00 rms(broyden)= 0.13219E+00
rms(prec ) = 0.14730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9873
9.5849 6.4999 2.0325 2.3735 0.7702 1.6636 1.5637 1.2352 1.2352 1.1025
0.9604 0.9604 0.7372 0.7372 0.7690 0.0972 0.5956 0.5956 0.6206 0.5354
0.5354 0.4608 0.4158 0.0841 0.3084 0.3084 0.3412 0.3412 0.1571 0.1571
0.1675 0.1700 0.2052 0.3153 0.2252 0.2865 0.2865 0.2804 0.2435 0.2492
0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.89224469
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400336.64998440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20107592
PAW double counting = 61735.70251651 -60113.98722697
entropy T*S EENTRO = 0.00147523
eigenvalues EBANDS = -2387.34326308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70139073 eV
energy without entropy = -417.70286596 energy(sigma->0) = -417.70188247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.1419497E-01 (-0.1974313E-04)
number of electron 674.0000009 magnetization -0.3730582
augmentation part 200.0992981 magnetization -0.2532312
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.474264 electrons x Angstroem
Tr[quadrupol] -14409.712439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006580 eV
added-field ion interaction -52.227055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13437E+00 rms(broyden)= 0.13437E+00
rms(prec ) = 0.14755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
9.6894 7.3998 2.4932 2.3610 1.9185 1.5213 1.2834 1.2834 0.5628 1.1590
0.9742 0.9742 0.7618 0.7618 0.7717 0.0984 0.5905 0.5905 0.6447 0.5430
0.5062 0.5062 0.4568 0.0846 0.3207 0.3207 0.3596 0.3596 0.1570 0.1570
0.1700 0.1675 0.3149 0.2068 0.2269 0.2269 0.2849 0.2849 0.2782 0.2782
0.2463 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.41858996
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400335.75024999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18824144
PAW double counting = 61736.92794055 -60115.21285061
entropy T*S EENTRO = 0.00173399
eigenvalues EBANDS = -2388.77076240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71558570 eV
energy without entropy = -417.71731969 energy(sigma->0) = -417.71616370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11520
total energy-change (2. order) :-0.1368153E-02 (-0.1089315E-03)
number of electron 674.0000009 magnetization -0.4185231
augmentation part 200.0909054 magnetization -0.2914867
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.467402 electrons x Angstroem
Tr[quadrupol] -14409.686052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006391 eV
added-field ion interaction -50.076798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14299E+00 rms(broyden)= 0.14299E+00
rms(prec ) = 0.15761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
9.8716 7.6945 2.8534 2.4045 2.0500 1.6825 1.2808 1.2808 0.5057 1.1584
0.9957 0.9957 0.7553 0.7553 0.7773 0.7773 0.0883 0.5797 0.5797 0.5796
0.5796 0.5634 0.0807 0.4515 0.3311 0.3311 0.3763 0.3427 0.3427 0.1647
0.1647 0.1868 0.1675 0.1696 0.3145 0.2077 0.2212 0.2855 0.2855 0.2795
0.2642 0.2447 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.56903657
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400333.72550933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18150860
PAW double counting = 61737.51193737 -60115.79627636
entropy T*S EENTRO = 0.00127009
eigenvalues EBANDS = -2392.94069216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71695386 eV
energy without entropy = -417.71822395 energy(sigma->0) = -417.71737722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) :-0.3240504E-02 (-0.6984313E-04)
number of electron 674.0000009 magnetization -0.4879925
augmentation part 200.0728565 magnetization -0.3147503
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.465201 electrons x Angstroem
Tr[quadrupol] -14409.643320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006331 eV
added-field ion interaction -49.841004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15124E+00 rms(broyden)= 0.15122E+00
rms(prec ) = 0.17023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0380
9.9407 7.9516 2.6850 2.3745 2.3745 1.8519 0.7017 1.2420 1.2420 1.0161
1.0161 1.0507 1.0507 0.8657 0.7340 0.7340 0.0742 0.5900 0.5900 0.5726
0.5726 0.5718 0.4653 0.4428 0.4428 0.0810 0.3010 0.3010 0.3543 0.1443
0.1618 0.1719 0.1719 0.1675 0.2042 0.2247 0.3123 0.3155 0.2813 0.2813
0.2795 0.2707 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.80489049
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400332.78273888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17354455
PAW double counting = 61737.03114204 -60115.31464882
entropy T*S EENTRO = 0.00068133
eigenvalues EBANDS = -2394.11483643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72019436 eV
energy without entropy = -417.72087569 energy(sigma->0) = -417.72042147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) : 0.4436966E-02 (-0.1215900E-03)
number of electron 674.0000009 magnetization -0.5197889
augmentation part 200.0478440 magnetization -0.2791429
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.461459 electrons x Angstroem
Tr[quadrupol] -14409.606884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006230 eV
added-field ion interaction -49.440109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16559E+00 rms(broyden)= 0.16554E+00
rms(prec ) = 0.19057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
7.0810 2.6365 2.5825 2.5825 0.7998 1.7656 1.3834 1.2012 1.2012 0.9829
0.9829 1.0525 1.0525 0.8658 0.6204 0.6204 0.6712 0.6712 0.0433 0.5463
0.5463 0.4742 0.0692 0.3974 0.1121 0.3582 0.3190 0.3190 0.2916 0.2916
0.2769 0.2769 0.2544 0.2486 0.2390 0.2088 0.1720 0.1720 0.1669 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.20588665
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400331.66221314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17121200
PAW double counting = 61736.40430907 -60114.68865750
entropy T*S EENTRO = -0.00000020
eigenvalues EBANDS = -2395.62806563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71575739 eV
energy without entropy = -417.71575719 energy(sigma->0) = -417.71575733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9907
total energy-change (2. order) : 0.1013236E-01 (-0.7060458E-04)
number of electron 674.0000009 magnetization -0.5593102
augmentation part 200.0460423 magnetization -0.3098911
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.455919 electrons x Angstroem
Tr[quadrupol] -14409.582555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006081 eV
added-field ion interaction -48.846614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17105E+00 rms(broyden)= 0.17105E+00
rms(prec ) = 0.19572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
7.4056 3.0389 2.5391 1.6838 1.6838 1.8203 1.3368 1.3368 1.2753 0.9955
0.9955 1.0235 1.0235 0.8660 0.7094 0.7094 0.6269 0.6269 0.0299 0.6337
0.5070 0.5070 0.0737 0.1163 0.3879 0.3879 0.1703 0.1703 0.1701 0.1668
0.3596 0.2097 0.3177 0.3177 0.2383 0.2495 0.2495 0.2750 0.2750 0.2923
0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.79953056
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400330.57337227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17529084
PAW double counting = 61736.36521775 -60114.65132934
entropy T*S EENTRO = -0.00004572
eigenvalues EBANDS = -2397.30268821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70562504 eV
energy without entropy = -417.70557932 energy(sigma->0) = -417.70560980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.1148053E-01 (-0.7724034E-04)
number of electron 674.0000009 magnetization -0.6042098
augmentation part 200.0422543 magnetization -0.3408995
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.450376 electrons x Angstroem
Tr[quadrupol] -14409.529380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005934 eV
added-field ion interaction -48.252743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17772E+00 rms(broyden)= 0.17772E+00
rms(prec ) = 0.20287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
7.4709 3.1134 2.0638 2.0638 2.5644 1.8216 1.4628 1.4628 1.3174 1.0848
1.0848 0.9220 0.9220 0.8975 0.7887 0.7887 0.6459 0.6459 0.0194 0.6482
0.0604 0.4951 0.4951 0.4272 0.4272 0.1741 0.1741 0.1656 0.1656 0.1722
0.1931 0.3577 0.3277 0.3277 0.2353 0.2488 0.2488 0.2599 0.3021 0.2801
0.2801 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.39354839
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400328.92720698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17884704
PAW double counting = 61736.15734823 -60114.44347295
entropy T*S EENTRO = -0.00016338
eigenvalues EBANDS = -2399.53481621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69414451 eV
energy without entropy = -417.69398113 energy(sigma->0) = -417.69409005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9889
total energy-change (2. order) : 0.1703456E-01 (-0.9881612E-04)
number of electron 674.0000009 magnetization -0.6451076
augmentation part 200.0444066 magnetization -0.3805678
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.442879 electrons x Angstroem
Tr[quadrupol] -14409.475884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005738 eV
added-field ion interaction -47.449461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18374E+00 rms(broyden)= 0.18374E+00
rms(prec ) = 0.20745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
7.5557 3.4571 3.4414 2.5409 2.0526 0.8162 1.5147 1.5147 1.3074 1.0247
1.0247 1.0696 1.0696 0.9144 0.8136 0.8136 0.6749 0.6749 0.6484 0.0257
0.4939 0.4939 0.5256 0.4575 0.0676 0.3845 0.3597 0.3246 0.3246 0.1630
0.1703 0.1672 0.1909 0.1909 0.2107 0.2860 0.2860 0.2830 0.2830 0.2320
0.2483 0.2483 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.19702650
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400327.00106289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18566442
PAW double counting = 61736.09166983 -60114.37775486
entropy T*S EENTRO = -0.00014081
eigenvalues EBANDS = -2402.25428350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67710995 eV
energy without entropy = -417.67696914 energy(sigma->0) = -417.67706302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9889
total energy-change (2. order) : 0.1938611E-01 (-0.1169921E-03)
number of electron 674.0000009 magnetization -0.6629131
augmentation part 200.0325086 magnetization -0.3657897
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.436157 electrons x Angstroem
Tr[quadrupol] -14409.426793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005565 eV
added-field ion interaction -46.729319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19395E+00 rms(broyden)= 0.19394E+00
rms(prec ) = 0.22003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
7.5703 5.0709 3.5234 2.5417 2.1281 1.5151 1.5151 0.5371 1.3097 1.1002
1.1002 1.0091 1.0091 0.9169 0.8131 0.8131 0.6980 0.6980 0.6475 0.0180
0.5570 0.5030 0.5030 0.0683 0.4545 0.3873 0.2583 0.2583 0.3602 0.3284
0.3284 0.1700 0.1700 0.1661 0.1669 0.2027 0.2947 0.2326 0.2762 0.2762
0.2661 0.2493 0.2493 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.91734112
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400325.27727545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19438966
PAW double counting = 61736.02576544 -60114.31149921
entropy T*S EENTRO = -0.00034808
eigenvalues EBANDS = -2404.68786868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65772384 eV
energy without entropy = -417.65737576 energy(sigma->0) = -417.65760781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7934
total energy-change (2. order) : 0.8515810E-02 (-0.2417389E-04)
number of electron 674.0000009 magnetization -0.6147584
augmentation part 200.0282107 magnetization -0.3054600
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.433140 electrons x Angstroem
Tr[quadrupol] -14409.405258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005489 eV
added-field ion interaction -46.406097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19815E+00 rms(broyden)= 0.19815E+00
rms(prec ) = 0.22505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
6.7792 6.8766 3.4075 2.3424 2.0673 1.5966 1.5966 1.4326 1.2767 0.9978
0.9089 0.7021 0.7021 0.7531 0.5034 0.5034 0.0379 0.6331 0.5523 0.5523
0.0642 0.0642 0.5435 0.4328 0.1607 0.1664 0.1688 0.1713 0.1935 0.3657
0.3377 0.3377 0.3027 0.3027 0.2879 0.2652 0.2652 0.2442 0.2576 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.24063940
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400324.49830382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19780569
PAW double counting = 61735.99729891 -60114.28278496
entropy T*S EENTRO = -0.00039735
eigenvalues EBANDS = -2405.78523725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64920803 eV
energy without entropy = -417.64881068 energy(sigma->0) = -417.64907558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9268
total energy-change (2. order) :-0.2259437E-01 (-0.1265131E-03)
number of electron 674.0000009 magnetization -0.5926527
augmentation part 200.0268367 magnetization -0.2865860
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.442111 electrons x Angstroem
Tr[quadrupol] -14409.465134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005718 eV
added-field ion interaction -47.367202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19126E+00 rms(broyden)= 0.19126E+00
rms(prec ) = 0.21952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
7.6153 6.9882 3.4488 2.3261 2.0976 1.6005 1.6005 1.4640 1.2594 0.9637
0.9637 0.7520 0.7520 0.7228 0.7228 0.0761 0.5084 0.5084 0.5498 0.5498
0.5373 0.0568 0.0568 0.4325 0.3658 0.3377 0.3377 0.1672 0.1672 0.1729
0.1712 0.1999 0.2083 0.3029 0.3029 0.2829 0.2829 0.2503 0.2503 0.2573
0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.27930506
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400326.70218311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18801893
PAW double counting = 61736.04599321 -60114.33248516
entropy T*S EENTRO = -0.00038453
eigenvalues EBANDS = -2402.63183814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67180239 eV
energy without entropy = -417.67141787 energy(sigma->0) = -417.67167422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7992
total energy-change (2. order) :-0.1036481E-01 (-0.3487041E-04)
number of electron 674.0000009 magnetization -0.4781997
augmentation part 200.0379880 magnetization -0.2013535
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.445427 electrons x Angstroem
Tr[quadrupol] -14409.490640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005804 eV
added-field ion interaction -47.722442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18416E+00 rms(broyden)= 0.18416E+00
rms(prec ) = 0.20972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
9.3408 7.2263 3.5883 2.2805 2.0643 1.5792 1.5792 1.5339 1.2288 0.9695
0.9695 0.8063 0.8063 0.1565 0.7252 0.7252 0.5550 0.5550 0.5616 0.5441
0.5441 0.0756 0.0756 0.4339 0.3729 0.3496 0.1498 0.1736 0.1702 0.1681
0.1673 0.2097 0.2136 0.3161 0.3161 0.3069 0.2970 0.2812 0.2474 0.2598
0.2549 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.92397937
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400327.64543142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18362557
PAW double counting = 61736.10182859 -60114.38845987
entropy T*S EENTRO = -0.00022567
eigenvalues EBANDS = -2401.33925514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68216720 eV
energy without entropy = -417.68194153 energy(sigma->0) = -417.68209198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13075
total energy-change (2. order) :-0.5212255E-01 (-0.8751133E-03)
number of electron 674.0000009 magnetization -0.2987591
augmentation part 200.0648754 magnetization -0.1011462
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.466247 electrons x Angstroem
Tr[quadrupol] -14409.714725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006360 eV
added-field ion interaction -48.561975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15687E+00 rms(broyden)= 0.15681E+00
rms(prec ) = 0.17715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
7.2107 4.4519 4.4519 3.5876 2.1373 2.1373 1.4486 1.4486 1.5781 1.2333
1.0567 1.0567 0.7631 0.7631 0.7256 0.7256 0.6544 0.5873 0.5873 0.0571
0.0571 0.4973 0.4561 0.4561 0.0738 0.3725 0.3443 0.3443 0.3332 0.3071
0.3028 0.2901 0.2619 0.2619 0.2492 0.2492 0.2548 0.2024 0.1799 0.1727
0.1670 0.1670 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.08389082
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400333.29562735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16021238
PAW double counting = 61736.26909902 -60114.55810736
entropy T*S EENTRO = 0.00043494
eigenvalues EBANDS = -2394.87596357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73428975 eV
energy without entropy = -417.73472470 energy(sigma->0) = -417.73443473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14767
total energy-change (2. order) :-0.6100449E-01 (-0.1885084E-02)
number of electron 674.0000009 magnetization -0.2105039
augmentation part 200.0959709 magnetization -0.1121864
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.497719 electrons x Angstroem
Tr[quadrupol] -14410.029503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007247 eV
added-field ion interaction -50.354908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11905E+00 rms(broyden)= 0.11892E+00
rms(prec ) = 0.13405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9798
7.2713 4.4072 4.4072 3.5513 2.1847 2.1847 1.7451 1.2990 1.2990 1.2177
1.0962 1.0962 0.7816 0.7816 0.1133 0.1133 0.7365 0.7365 0.6525 0.5995
0.5995 0.0558 0.4887 0.4509 0.4509 0.3842 0.1385 0.3429 0.3429 0.1779
0.1779 0.1667 0.1667 0.1689 0.3311 0.2150 0.3085 0.3013 0.2873 0.2483
0.2537 0.2537 0.2620 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.29007052
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400341.81768711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13313196
PAW double counting = 61736.58575331 -60114.87846104
entropy T*S EENTRO = 0.00171090
eigenvalues EBANDS = -2384.59158414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79529424 eV
energy without entropy = -417.79700514 energy(sigma->0) = -417.79586454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12509
total energy-change (2. order) :-0.2494675E-01 (-0.4738080E-03)
number of electron 674.0000009 magnetization -0.2049741
augmentation part 200.1037580 magnetization -0.1397420
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.513121 electrons x Angstroem
Tr[quadrupol] -14410.237341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007703 eV
added-field ion interaction -50.382219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10289E+00 rms(broyden)= 0.10285E+00
rms(prec ) = 0.11739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
7.1107 6.3682 3.3944 1.1617 1.1617 1.8780 1.8780 1.5137 1.3130 1.3130
1.0813 1.0813 0.9630 0.6829 0.6829 0.6792 0.0306 0.5607 0.5607 0.5045
0.5045 0.0463 0.0815 0.4460 0.3600 0.1608 0.1702 0.1702 0.1824 0.3247
0.3247 0.2065 0.2992 0.2850 0.2688 0.2688 0.2687 0.2410 0.2453 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.26230348
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400346.18340555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12191613
PAW double counting = 61736.55328749 -60114.84784113
entropy T*S EENTRO = 0.00207584
eigenvalues EBANDS = -2380.21034861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82024099 eV
energy without entropy = -417.82231682 energy(sigma->0) = -417.82093293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7594
total energy-change (2. order) :-0.1015318E-02 (-0.6057396E-05)
number of electron 674.0000009 magnetization -0.1948446
augmentation part 200.0992214 magnetization -0.1209969
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.514790 electrons x Angstroem
Tr[quadrupol] -14410.247378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007753 eV
added-field ion interaction -50.546145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10452E+00 rms(broyden)= 0.10452E+00
rms(prec ) = 0.12034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9659
6.5977 7.1890 3.4502 1.1339 1.1339 1.8862 1.8862 1.5126 1.3015 1.3015
1.0739 1.0739 0.9787 0.6893 0.6893 0.6904 0.0388 0.5446 0.5446 0.5383
0.4815 0.4815 0.0564 0.0789 0.1373 0.3604 0.1650 0.1715 0.1703 0.2033
0.2033 0.3358 0.3290 0.3044 0.2888 0.2888 0.2446 0.2446 0.2748 0.2657
0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.09832766
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400346.56480847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12122541
PAW double counting = 61736.52323507 -60114.81767998
entropy T*S EENTRO = 0.00195833
eigenvalues EBANDS = -2379.66528568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82125631 eV
energy without entropy = -417.82321464 energy(sigma->0) = -417.82190908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7179
total energy-change (2. order) :-0.2794559E-02 (-0.8341002E-05)
number of electron 674.0000009 magnetization -0.2174607
augmentation part 200.0995991 magnetization -0.1466766
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.517053 electrons x Angstroem
Tr[quadrupol] -14410.265167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007821 eV
added-field ion interaction -50.768323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10299E+00 rms(broyden)= 0.10299E+00
rms(prec ) = 0.11888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9402
7.1768 3.9853 3.9853 3.4823 1.9267 1.9267 1.5987 1.1745 1.1745 0.4831
1.0684 1.0684 0.9619 0.7179 0.7179 0.7548 0.1040 0.6586 0.5350 0.5350
0.0191 0.5029 0.0772 0.0772 0.4054 0.3645 0.3645 0.3682 0.1641 0.1664
0.1713 0.1713 0.2061 0.2061 0.3066 0.2938 0.2490 0.2490 0.2866 0.2713
0.2713 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.87608114
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400347.15300733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11976634
PAW double counting = 61736.50897770 -60114.80352530
entropy T*S EENTRO = 0.00199019
eigenvalues EBANDS = -2378.85610496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82405087 eV
energy without entropy = -417.82604105 energy(sigma->0) = -417.82471426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7882
total energy-change (2. order) : 0.5539054E-02 (-0.3703961E-04)
number of electron 674.0000009 magnetization -0.2194877
augmentation part 200.0991037 magnetization -0.1432695
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.511897 electrons x Angstroem
Tr[quadrupol] -14410.219986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007666 eV
added-field ion interaction -50.262046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10652E+00 rms(broyden)= 0.10652E+00
rms(prec ) = 0.12217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9905
7.3607 4.2878 4.2878 3.8963 2.2657 1.8181 1.8181 0.8432 1.1701 1.1701
1.2482 1.0574 1.0204 0.9379 0.7130 0.7130 0.7286 0.0132 0.0132 0.5512
0.5512 0.5328 0.0548 0.4480 0.4480 0.3934 0.3790 0.3458 0.1645 0.1710
0.1710 0.1689 0.2009 0.2009 0.3029 0.2791 0.2791 0.2921 0.2767 0.2655
0.2526 0.2526 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.38251302
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400345.72728985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12220113
PAW double counting = 61736.61743605 -60114.91277086
entropy T*S EENTRO = 0.00192382
eigenvalues EBANDS = -2380.78429648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81851181 eV
energy without entropy = -417.82043563 energy(sigma->0) = -417.81915309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7468
total energy-change (2. order) : 0.1612667E-02 (-0.1108393E-04)
number of electron 674.0000009 magnetization -0.2245380
augmentation part 200.0959431 magnetization -0.1417486
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.510684 electrons x Angstroem
Tr[quadrupol] -14410.199045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007630 eV
added-field ion interaction -50.142940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10963E+00 rms(broyden)= 0.10963E+00
rms(prec ) = 0.12599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9876
7.6754 3.9511 3.9511 3.9460 2.3299 1.2809 1.7988 1.7988 1.2543 1.2543
1.2935 1.0149 1.0149 1.0174 0.7019 0.7019 0.7873 0.6339 0.5521 0.5521
0.0127 0.0127 0.5223 0.0479 0.4309 0.3795 0.3599 0.3599 0.1854 0.1647
0.1683 0.1706 0.1706 0.2052 0.3107 0.2958 0.2958 0.2951 0.2738 0.2738
0.2520 0.2520 0.2566 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.50165607
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400345.25020666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12315236
PAW double counting = 61736.87896012 -60115.17598475
entropy T*S EENTRO = 0.00181703
eigenvalues EBANDS = -2381.37806468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81689915 eV
energy without entropy = -417.81871617 energy(sigma->0) = -417.81750482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6299
total energy-change (2. order) : 0.1557141E-02 (-0.3030830E-05)
number of electron 674.0000009 magnetization -0.2149788
augmentation part 200.0950429 magnetization -0.1292898
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.509534 electrons x Angstroem
Tr[quadrupol] -14410.189467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007595 eV
added-field ion interaction -50.030078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11094E+00 rms(broyden)= 0.11094E+00
rms(prec ) = 0.12743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0156
7.5252 5.9788 3.6728 1.8014 1.8014 2.2325 1.4891 1.4891 1.5243 1.5243
1.1391 0.8762 0.7623 0.7623 0.6257 0.6257 0.6424 0.6424 0.0138 0.0388
0.0388 0.4956 0.4781 0.4781 0.3511 0.3433 0.2929 0.2929 0.2856 0.2856
0.2510 0.2510 0.2672 0.2627 0.2096 0.1867 0.1774 0.1660 0.1683 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.61455153
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400344.94065393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12385348
PAW double counting = 61736.90007569 -60115.19724747
entropy T*S EENTRO = 0.00177080
eigenvalues EBANDS = -2381.79946347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81534200 eV
energy without entropy = -417.81711281 energy(sigma->0) = -417.81593227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6741
total energy-change (2. order) :-0.2526068E-02 (-0.6931569E-05)
number of electron 674.0000009 magnetization -0.2214105
augmentation part 200.0973329 magnetization -0.1426941
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.511107 electrons x Angstroem
Tr[quadrupol] -14410.202227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007642 eV
added-field ion interaction -50.184461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10850E+00 rms(broyden)= 0.10850E+00
rms(prec ) = 0.12456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
7.5181 4.8315 3.9903 2.0132 2.0132 2.3993 1.6318 1.4821 1.4821 1.4571
1.1448 0.8773 0.7649 0.7649 0.6337 0.6337 0.6298 0.6298 0.0106 0.0396
0.0396 0.4914 0.4504 0.4504 0.4580 0.1661 0.1675 0.1772 0.1738 0.1835
0.2108 0.3281 0.3370 0.2861 0.2861 0.2959 0.2846 0.2492 0.2492 0.2626
0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.46012255
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400345.33179295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12208456
PAW double counting = 61736.90393905 -60115.20040263
entropy T*S EENTRO = 0.00186682
eigenvalues EBANDS = -2381.25545683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81786807 eV
energy without entropy = -417.81973489 energy(sigma->0) = -417.81849035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5837
total energy-change (2. order) : 0.1812315E-02 (-0.3028660E-05)
number of electron 674.0000009 magnetization -0.2194500
augmentation part 200.0970070 magnetization -0.1387860
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.509589 electrons x Angstroem
Tr[quadrupol] -14410.190264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007597 eV
added-field ion interaction -50.035401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10971E+00 rms(broyden)= 0.10971E+00
rms(prec ) = 0.12571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
7.5445 4.1458 3.9996 2.1808 2.1808 2.5144 1.5288 1.5288 1.6605 1.4320
1.1449 0.8740 0.7393 0.7393 0.6677 0.6677 0.7142 0.0185 0.0185 0.5102
0.5102 0.5663 0.5663 0.0603 0.4789 0.1656 0.1678 0.1730 0.1730 0.1825
0.2115 0.3413 0.3413 0.2439 0.2439 0.3133 0.2863 0.2863 0.2566 0.2688
0.2831 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.60922782
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400344.91890163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12276205
PAW double counting = 61736.91963481 -60115.21606959
entropy T*S EENTRO = 0.00184051
eigenvalues EBANDS = -2381.81632109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81605576 eV
energy without entropy = -417.81789627 energy(sigma->0) = -417.81666926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3457
total energy-change (2. order) :-0.5519160E-03 (-0.2236107E-06)
number of electron 674.0000009 magnetization -0.1987002
augmentation part 200.0973796 magnetization -0.1193137
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.510169 electrons x Angstroem
Tr[quadrupol] -14410.194272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007614 eV
added-field ion interaction -50.092339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10923E+00 rms(broyden)= 0.10923E+00
rms(prec ) = 0.12520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
7.7201 4.1653 3.9943 2.1840 2.1840 2.6220 1.6930 1.5311 1.5311 1.4109
1.1169 1.1169 0.8409 0.7818 0.7818 0.0314 0.0314 0.5875 0.5875 0.6231
0.6231 0.5378 0.5378 0.0740 0.4728 0.3489 0.3357 0.3357 0.2026 0.1656
0.1675 0.1735 0.1735 0.1730 0.2448 0.2448 0.3114 0.2533 0.2823 0.2823
0.2699 0.2870 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.55227188
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400345.09754258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12306519
PAW double counting = 61736.90654098 -60115.20348180
entropy T*S EENTRO = 0.00185343
eigenvalues EBANDS = -2381.58108613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81660767 eV
energy without entropy = -417.81846110 energy(sigma->0) = -417.81722548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7603
total energy-change (2. order) :-0.5342213E-02 (-0.2545414E-04)
number of electron 674.0000009 magnetization -0.1723453
augmentation part 200.0994323 magnetization -0.1014752
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.514262 electrons x Angstroem
Tr[quadrupol] -14410.226132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007737 eV
added-field ion interaction -50.494226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10561E+00 rms(broyden)= 0.10561E+00
rms(prec ) = 0.12146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
7.7207 4.3380 4.3380 4.0028 2.6831 1.5538 1.5538 1.7038 0.7664 1.4542
1.2166 1.1136 0.7845 0.7845 0.7948 0.6066 0.6066 0.6084 0.6084 0.5885
0.5885 0.0322 0.0247 0.4224 0.4224 0.0773 0.3642 0.3395 0.3345 0.3187
0.2011 0.2448 0.2448 0.2856 0.2856 0.2762 0.2762 0.2511 0.2511 0.1653
0.1663 0.1723 0.1723 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.15026207
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400346.24499252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12153046
PAW double counting = 61736.88179909 -60115.17999071
entropy T*S EENTRO = 0.00194938
eigenvalues EBANDS = -2380.03427902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82194989 eV
energy without entropy = -417.82389927 energy(sigma->0) = -417.82259968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8129
total energy-change (2. order) :-0.5924814E-02 (-0.3785619E-04)
number of electron 674.0000009 magnetization -0.1872797
augmentation part 200.1018565 magnetization -0.1268584
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.518459 electrons x Angstroem
Tr[quadrupol] -14410.259750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007864 eV
added-field ion interaction -50.906349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10138E+00 rms(broyden)= 0.10138E+00
rms(prec ) = 0.11699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
7.0377 3.7064 3.0175 3.0175 1.6624 2.2504 1.6134 1.4671 1.4671 1.0205
1.0205 0.8894 0.8894 0.7485 0.5954 0.5954 0.0383 0.0383 0.4924 0.4924
0.4970 0.4185 0.0840 0.3651 0.3371 0.3041 0.3041 0.2950 0.2714 0.2714
0.2465 0.2465 0.2590 0.2665 0.2052 0.1669 0.1739 0.1739 0.1713 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.73801246
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400347.32829668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11806275
PAW double counting = 61736.89999770 -60115.19801857
entropy T*S EENTRO = 0.00205183
eigenvalues EBANDS = -2378.54145554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82787470 eV
energy without entropy = -417.82992653 energy(sigma->0) = -417.82855864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7662
total energy-change (2. order) : 0.5219226E-02 (-0.2280439E-04)
number of electron 674.0000009 magnetization -0.1638751
augmentation part 200.1018940 magnetization -0.0996839
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.514371 electrons x Angstroem
Tr[quadrupol] -14410.218974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007740 eV
added-field ion interaction -50.504998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10394E+00 rms(broyden)= 0.10394E+00
rms(prec ) = 0.11931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
7.0372 3.7051 3.1102 3.1102 1.5433 2.2335 1.6135 1.3525 1.3525 1.1872
1.1872 0.9022 0.9022 0.7339 0.6632 0.5134 0.5134 0.5573 0.5573 0.0374
0.0374 0.4211 0.0845 0.3711 0.3436 0.3250 0.3059 0.3059 0.2950 0.2694
0.2694 0.2479 0.2479 0.2587 0.2691 0.2035 0.1739 0.1739 0.1669 0.1719
0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.13948733
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400346.01076783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11954161
PAW double counting = 61736.95101715 -60115.24821035
entropy T*S EENTRO = 0.00201474
eigenvalues EBANDS = -2380.25750948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82265547 eV
energy without entropy = -417.82467021 energy(sigma->0) = -417.82332705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7601
total energy-change (2. order) :-0.5557053E-02 (-0.3060636E-04)
number of electron 674.0000009 magnetization -0.1674984
augmentation part 200.1040437 magnetization -0.1124958
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.518492 electrons x Angstroem
Tr[quadrupol] -14410.249949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007865 eV
added-field ion interaction -50.909624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99880E-01 rms(broyden)= 0.99879E-01
rms(prec ) = 0.11512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
7.0695 3.3355 3.3355 3.6822 2.4515 1.4404 1.6651 1.4834 1.4834 1.0057
1.0057 0.9675 0.9675 0.9396 0.7484 0.5826 0.5826 0.0425 0.0425 0.5049
0.4684 0.4684 0.1520 0.1520 0.3884 0.1664 0.1761 0.1713 0.1732 0.1884
0.3429 0.3429 0.2261 0.2625 0.2625 0.3085 0.3085 0.2986 0.2605 0.2605
0.2582 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.73473687
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400347.06667639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11680670
PAW double counting = 61736.94723917 -60115.24472811
entropy T*S EENTRO = 0.00209405
eigenvalues EBANDS = -2378.79945618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82821253 eV
energy without entropy = -417.83030658 energy(sigma->0) = -417.82891055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5780
total energy-change (2. order) : 0.6563578E-03 (-0.8224234E-06)
number of electron 674.0000009 magnetization -0.1732762
augmentation part 200.1035041 magnetization -0.1165119
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.518019 electrons x Angstroem
Tr[quadrupol] -14410.245909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007850 eV
added-field ion interaction -50.863156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10060E+00 rms(broyden)= 0.10060E+00
rms(prec ) = 0.11593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
7.0871 3.4907 3.4907 3.6837 2.7706 1.5985 1.6653 1.5514 1.5514 1.0415
1.0415 1.0419 0.6519 0.6519 0.7583 0.7583 0.7631 0.5253 0.4904 0.4904
0.0271 0.0633 0.4078 0.2374 0.2374 0.3440 0.3440 0.3456 0.1653 0.1724
0.1724 0.1717 0.1908 0.2497 0.2497 0.2274 0.2893 0.2893 0.2979 0.2566
0.2566 0.2699 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.78121888
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400346.94863456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11721561
PAW double counting = 61736.95401736 -60115.25155433
entropy T*S EENTRO = 0.00207751
eigenvalues EBANDS = -2378.96366799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82755617 eV
energy without entropy = -417.82963368 energy(sigma->0) = -417.82824867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5380
total energy-change (2. order) : 0.1252893E-02 (-0.2143006E-05)
number of electron 674.0000009 magnetization -0.1489814
augmentation part 200.1025994 magnetization -0.0892321
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.517071 electrons x Angstroem
Tr[quadrupol] -14410.239158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007822 eV
added-field ion interaction -50.770091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10180E+00 rms(broyden)= 0.10180E+00
rms(prec ) = 0.11726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
7.0808 3.7112 3.1695 3.1695 2.7413 2.6702 1.6642 1.6001 1.6001 1.0513
1.0513 1.0622 1.0622 1.0220 0.7659 0.5639 0.5639 0.6070 0.6070 0.5586
0.0014 0.2611 0.2611 0.0730 0.4009 0.4009 0.3430 0.3430 0.3217 0.3005
0.3005 0.2970 0.2664 0.2664 0.2065 0.2769 0.2557 0.2557 0.2594 0.1813
0.1657 0.1712 0.1718 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.87431241
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400346.72075214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11784367
PAW double counting = 61736.99579590 -60115.29332121
entropy T*S EENTRO = 0.00205034
eigenvalues EBANDS = -2379.28400361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82630328 eV
energy without entropy = -417.82835362 energy(sigma->0) = -417.82698672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7820
total energy-change (2. order) :-0.5397150E-02 (-0.3817634E-04)
number of electron 674.0000009 magnetization -0.0332060
augmentation part 200.1063009 magnetization 0.0141237
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.521260 electrons x Angstroem
Tr[quadrupol] -14410.272102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007949 eV
added-field ion interaction -51.181368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96660E-01 rms(broyden)= 0.96657E-01
rms(prec ) = 0.11160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9546
5.5652 5.3309 5.3309 2.4564 1.5610 1.5610 1.5901 1.5901 1.4740 0.9798
0.9798 0.7127 0.7127 0.7250 0.6929 0.0900 0.0900 0.5880 0.5143 0.5143
0.0818 0.4011 0.3822 0.3418 0.3418 0.3273 0.3097 0.2919 0.2919 0.2576
0.2576 0.2773 0.2609 0.2522 0.1964 0.1650 0.1774 0.1702 0.1702 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.46290813
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400347.81631053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11568013
PAW double counting = 61736.81044445 -60115.10862247
entropy T*S EENTRO = 0.00214038
eigenvalues EBANDS = -2377.77971187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83170043 eV
energy without entropy = -417.83384080 energy(sigma->0) = -417.83241389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13091
total energy-change (2. order) :-0.1838339E-01 (-0.8548352E-03)
number of electron 674.0000009 magnetization -0.0236633
augmentation part 200.1096515 magnetization -0.0078903
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.539395 electrons x Angstroem
Tr[quadrupol] -14410.433007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008512 eV
added-field ion interaction -52.961988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83384E-01 rms(broyden)= 0.83359E-01
rms(prec ) = 0.98831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9625
5.5656 5.2492 5.2492 2.7750 1.8005 1.8005 1.4462 1.4462 1.4740 1.1211
1.1211 0.8706 0.8706 0.7687 0.7172 0.6196 0.0572 0.0572 0.4884 0.4884
0.0955 0.4038 0.3806 0.3806 0.3712 0.3324 0.3272 0.1575 0.1893 0.1747
0.1699 0.1699 0.1692 0.2561 0.2561 0.2872 0.2872 0.2521 0.2803 0.2746
0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.68172526
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400352.85210272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10904932
PAW double counting = 61736.12444547 -60114.42526335
entropy T*S EENTRO = 0.00167166
eigenvalues EBANDS = -2370.97138082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85008382 eV
energy without entropy = -417.85175547 energy(sigma->0) = -417.85064104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8134
total energy-change (2. order) :-0.1840822E-02 (-0.2242969E-04)
number of electron 674.0000009 magnetization -0.0162082
augmentation part 200.1099231 magnetization -0.0031599
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.540667 electrons x Angstroem
Tr[quadrupol] -14410.448246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008552 eV
added-field ion interaction -53.086947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82348E-01 rms(broyden)= 0.82345E-01
rms(prec ) = 0.97837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
5.7366 5.2838 5.2838 3.0147 2.1503 2.1503 1.6507 1.3510 1.3510 1.1612
1.0121 1.0121 0.9119 0.9119 0.7284 0.6045 0.5412 0.0087 0.4082 0.4082
0.0400 0.4367 0.1418 0.1418 0.4003 0.3709 0.1771 0.1771 0.1691 0.1706
0.1706 0.2378 0.2378 0.3322 0.3254 0.3254 0.2851 0.2851 0.2757 0.2757
0.2528 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.55672651
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400353.35792946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10873707
PAW double counting = 61736.07753565 -60114.37908184
entropy T*S EENTRO = 0.00150341
eigenvalues EBANDS = -2370.34118733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85192464 eV
energy without entropy = -417.85342805 energy(sigma->0) = -417.85242577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7402
total energy-change (2. order) :-0.6493530E-03 (-0.1300137E-04)
number of electron 674.0000009 magnetization -0.0164324
augmentation part 200.1103027 magnetization -0.0054021
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.541446 electrons x Angstroem
Tr[quadrupol] -14410.457067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008577 eV
added-field ion interaction -53.163437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81352E-01 rms(broyden)= 0.81351E-01
rms(prec ) = 0.96837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
5.7394 5.1665 5.1665 3.1460 2.8551 2.8551 1.6836 1.3046 1.3046 1.2637
1.0181 1.0181 0.9054 0.9054 0.7141 0.5837 0.5837 0.4967 0.4967 0.0034
0.4673 0.0662 0.3934 0.3934 0.1652 0.1652 0.3454 0.3454 0.1690 0.1703
0.1703 0.1793 0.1759 0.2347 0.2347 0.3255 0.3059 0.2841 0.2841 0.2829
0.2735 0.2598 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.48021153
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400353.61099459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10880111
PAW double counting = 61735.96648248 -60114.26822120
entropy T*S EENTRO = 0.00137742
eigenvalues EBANDS = -2370.01200211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85257399 eV
energy without entropy = -417.85395141 energy(sigma->0) = -417.85303313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5850
total energy-change (2. order) : 0.3259916E-04 (-0.4547951E-06)
number of electron 674.0000009 magnetization -0.0144798
augmentation part 200.1102847 magnetization -0.0033490
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.541440 electrons x Angstroem
Tr[quadrupol] -14410.456982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008576 eV
added-field ion interaction -53.162822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81386E-01 rms(broyden)= 0.81386E-01
rms(prec ) = 0.96873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
5.7164 4.7753 4.7753 2.7964 2.7964 3.0985 1.6573 1.2541 1.2541 1.2744
1.0013 1.0013 0.8451 0.8451 0.8181 0.5973 0.5259 0.5259 0.5364 0.0060
0.1601 0.1601 0.4371 0.1034 0.1034 0.3831 0.3831 0.3556 0.3556 0.1693
0.1700 0.1700 0.1781 0.1764 0.3288 0.2364 0.2364 0.2882 0.2837 0.2837
0.2729 0.2729 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.48082715
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400353.60885384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10880537
PAW double counting = 61735.96619103 -60114.26792027
entropy T*S EENTRO = 0.00137996
eigenvalues EBANDS = -2370.01474215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85254139 eV
energy without entropy = -417.85392135 energy(sigma->0) = -417.85300138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4478
total energy-change (2. order) :-0.1501333E-03 (-0.3816354E-06)
number of electron 674.0000009 magnetization 0.2485811
augmentation part 200.1103343 magnetization 0.2591537
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.541523 electrons x Angstroem
Tr[quadrupol] -14410.458087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008579 eV
added-field ion interaction -53.170930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81257E-01 rms(broyden)= 0.81257E-01
rms(prec ) = 0.96737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7577
3.4457 2.9622 2.3660 2.0269 1.5925 1.5925 1.6628 1.5708 1.1721 0.5539
0.5539 0.9739 0.9739 0.7871 0.6786 0.0354 0.6065 0.5154 0.5154 0.5206
0.0730 0.3941 0.3941 0.3523 0.3523 0.3376 0.2977 0.2977 0.3056 0.2880
0.2520 0.2520 0.2647 0.2501 0.2269 0.1781 0.1781 0.1686 0.1686 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.47271613
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400353.64633634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10884812
PAW double counting = 61735.95662017 -60114.25857761
entropy T*S EENTRO = 0.00136277
eigenvalues EBANDS = -2369.96909614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85269152 eV
energy without entropy = -417.85405430 energy(sigma->0) = -417.85314578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15837
total energy-change (2. order) :-0.9340840E-01 (-0.4466062E-02)
number of electron 674.0000009 magnetization 0.8633230
augmentation part 199.7519305 magnetization -0.0023167
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.586020 electrons x Angstroem
Tr[quadrupol] -14410.807196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010047 eV
added-field ion interaction -57.540006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50204E+00 rms(broyden)= 0.50019E+00
rms(prec ) = 0.57381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8879
4.8229 4.3284 3.3573 2.2971 2.2971 2.3364 1.5816 1.1730 1.1730 1.1725
1.1725 1.0365 1.0365 0.7357 0.6295 0.5725 0.5206 0.5206 0.0070 0.0070
0.0652 0.3998 0.3998 0.4163 0.1683 0.1683 0.1784 0.1739 0.1739 0.3524
0.3604 0.3233 0.2961 0.2961 0.2335 0.2593 0.2593 0.2778 0.2778 0.2882
0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.10217307
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400365.46669208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10259935
PAW double counting = 61735.87412915 -60114.17906372
entropy T*S EENTRO = 0.00984708
eigenvalues EBANDS = -2353.87086414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.94609993 eV
energy without entropy = -417.95594701 energy(sigma->0) = -417.94938229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17574
total energy-change (2. order) :-0.4581096E+00 (-0.3067387E-01)
number of electron 674.0000009 magnetization 0.8875608
augmentation part 199.7301825 magnetization -0.0252609
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.699109 electrons x Angstroem
Tr[quadrupol] -14411.697738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014299 eV
added-field ion interaction -68.643950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45430E+00 rms(broyden)= 0.45414E+00
rms(prec ) = 0.54295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
4.6736 2.9897 3.1853 2.2791 2.2791 2.3817 1.4403 1.4403 1.5794 1.2044
1.2044 1.0224 1.0224 0.7164 0.6502 0.6052 0.5250 0.5250 0.0335 0.0335
0.0008 0.0739 0.4216 0.3858 0.3858 0.1687 0.1687 0.1791 0.1735 0.1735
0.3559 0.3559 0.3315 0.3005 0.3005 0.2341 0.2681 0.2681 0.2554 0.2785
0.2785 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.99397725
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400395.54473448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16687436
PAW double counting = 61734.72047906 -60113.02440706
entropy T*S EENTRO = 0.00898541
eigenvalues EBANDS = -2313.20715546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.40420956 eV
energy without entropy = -418.41319498 energy(sigma->0) = -418.40720470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12892
total energy-change (2. order) : 0.4895775E-02 (-0.2501410E-03)
number of electron 674.0000009 magnetization 0.8876954
augmentation part 199.7299787 magnetization -0.0252027
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.701287 electrons x Angstroem
Tr[quadrupol] -14411.716631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014388 eV
added-field ion interaction -68.857795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45349E+00 rms(broyden)= 0.45349E+00
rms(prec ) = 0.54238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8338
4.9205 3.0464 3.0211 2.3730 2.3730 2.3680 1.3858 1.3858 1.5566 1.2552
1.2552 1.1785 0.9222 0.7195 0.6557 0.0465 0.0465 0.5972 0.5211 0.5211
0.0003 0.0675 0.0675 0.4324 0.3792 0.3792 0.1800 0.1735 0.1735 0.1689
0.1696 0.3494 0.3494 0.3009 0.3009 0.3318 0.2350 0.2715 0.2715 0.2553
0.2789 0.2789 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.78004244
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400396.18157374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17755318
PAW double counting = 61734.77554341 -60113.07937717
entropy T*S EENTRO = 0.00897691
eigenvalues EBANDS = -2312.36225019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.39931379 eV
energy without entropy = -418.40829070 energy(sigma->0) = -418.40230609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7483
total energy-change (2. order) : 0.1070066E-02 (-0.1066967E-04)
number of electron 674.0000009 magnetization 0.8960702
augmentation part 199.7298194 magnetization -0.0166982
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.701763 electrons x Angstroem
Tr[quadrupol] -14411.720978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014407 eV
added-field ion interaction -68.904555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45351E+00 rms(broyden)= 0.45351E+00
rms(prec ) = 0.54246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
4.8482 3.0322 3.0299 2.5584 2.5584 2.3699 1.3188 1.3188 1.5807 1.2674
1.2674 1.1481 0.9446 0.7269 0.6550 0.0907 0.5718 0.5718 0.0110 0.0110
0.4907 0.0399 0.1341 0.1341 0.4351 0.3749 0.3749 0.2971 0.2971 0.3437
0.3402 0.3402 0.2721 0.2721 0.2907 0.2907 0.2739 0.2367 0.2556 0.1758
0.1758 0.1744 0.1681 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.73326356
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400396.34584807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17923719
PAW double counting = 61734.74173761 -60113.04566366
entropy T*S EENTRO = 0.00897955
eigenvalues EBANDS = -2312.15172126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.39824372 eV
energy without entropy = -418.40722327 energy(sigma->0) = -418.40123691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7443
total energy-change (2. order) :-0.4825388E-02 (-0.1442212E-04)
number of electron 674.0000009 magnetization 0.8508969
augmentation part 199.7296458 magnetization -0.0618808
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.703843 electrons x Angstroem
Tr[quadrupol] -14411.738774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014493 eV
added-field ion interaction -69.108806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45343E+00 rms(broyden)= 0.45343E+00
rms(prec ) = 0.54245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
3.9206 3.2850 3.2850 2.3372 2.7344 1.1326 1.1326 1.2360 1.2360 1.0465
1.0465 0.7072 0.7072 0.4611 0.4611 0.5673 0.5673 0.0887 0.0887 0.0013
0.0195 0.4529 0.4322 0.1249 0.3348 0.3348 0.3641 0.3589 0.3327 0.3327
0.1725 0.1725 0.1790 0.1790 0.2727 0.2727 0.2441 0.2713 0.2623 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.52892675
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400396.91947852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18112212
PAW double counting = 61734.59205758 -60112.89593151
entropy T*S EENTRO = 0.00898553
eigenvalues EBANDS = -2311.38052241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.40306911 eV
energy without entropy = -418.41205464 energy(sigma->0) = -418.40606429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) : 0.2384155E-01 (-0.3290826E-03)
number of electron 674.0000009 magnetization 0.9403101
augmentation part 199.7300570 magnetization 0.0264175
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.694346 electrons x Angstroem
Tr[quadrupol] -14411.642053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014104 eV
added-field ion interaction -68.176307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45493E+00 rms(broyden)= 0.45493E+00
rms(prec ) = 0.54357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
3.9180 3.3039 3.3039 2.5765 2.8818 1.1703 1.1703 1.2385 1.2385 1.0229
1.0229 0.7084 0.7084 0.4490 0.4490 0.6080 0.5564 0.0986 0.0986 0.0087
0.0046 0.1075 0.4512 0.4324 0.3466 0.3466 0.3752 0.3657 0.3247 0.3247
0.2700 0.2700 0.2818 0.2818 0.2439 0.2733 0.2586 0.1847 0.1772 0.1732
0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.46181357
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400393.98398754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17144373
PAW double counting = 61735.40548112 -60113.70763115
entropy T*S EENTRO = 0.00894878
eigenvalues EBANDS = -2315.21706744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.37922756 eV
energy without entropy = -418.38817634 energy(sigma->0) = -418.38221049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12480
total energy-change (2. order) :-0.4502013E-01 (-0.8096546E-03)
number of electron 674.0000009 magnetization 1.0105473
augmentation part 199.7286597 magnetization 0.0952365
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.713188 electrons x Angstroem
Tr[quadrupol] -14411.786730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014880 eV
added-field ion interaction -70.026363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45302E+00 rms(broyden)= 0.45302E+00
rms(prec ) = 0.54273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
3.6487 3.8697 3.2506 3.2506 2.8779 1.2884 1.2884 1.2960 1.2960 0.9903
0.9903 0.7538 0.7538 0.6750 0.6750 0.6151 0.1185 0.1185 0.5259 0.4408
0.4408 0.0008 0.0310 0.4735 0.0857 0.4135 0.3784 0.3371 0.3371 0.3141
0.3141 0.2744 0.2744 0.2448 0.2734 0.2676 0.2587 0.1898 0.1680 0.1738
0.1738 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.61098214
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400399.01188180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18841517
PAW double counting = 61735.50257968 -60113.80524416
entropy T*S EENTRO = 0.00899721
eigenvalues EBANDS = -2308.39986729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.42424768 eV
energy without entropy = -418.43324489 energy(sigma->0) = -418.42724675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12838
total energy-change (2. order) :-0.2245946E-01 (-0.6624044E-03)
number of electron 674.0000009 magnetization 1.0289179
augmentation part 199.7280464 magnetization 0.1139513
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.726149 electrons x Angstroem
Tr[quadrupol] -14411.903060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015426 eV
added-field ion interaction -71.299001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45363E+00 rms(broyden)= 0.45363E+00
rms(prec ) = 0.54378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8316
3.7476 4.0244 3.0492 3.0492 2.8875 1.5656 1.5656 1.6736 1.1956 1.0819
1.0819 0.8553 0.8553 0.6747 0.6747 0.1542 0.1542 0.6154 0.0018 0.0067
0.4458 0.4458 0.5177 0.4682 0.0971 0.4062 0.3762 0.1693 0.1757 0.1766
0.1852 0.1852 0.3377 0.3377 0.3401 0.3069 0.3069 0.2661 0.2661 0.2384
0.2722 0.2656 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.33779875
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400402.72108293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20552799
PAW double counting = 61733.78470876 -60112.08863909
entropy T*S EENTRO = 0.00901122
eigenvalues EBANDS = -2303.45580320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.44670714 eV
energy without entropy = -418.45571836 energy(sigma->0) = -418.44971088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10067
total energy-change (2. order) :-0.4428035E-02 (-0.1022874E-03)
number of electron 674.0000009 magnetization 1.0258055
augmentation part 199.7280196 magnetization 0.1126932
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.730764 electrons x Angstroem
Tr[quadrupol] -14411.952445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015623 eV
added-field ion interaction -71.752083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45428E+00 rms(broyden)= 0.45428E+00
rms(prec ) = 0.54444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
3.6396 4.0280 2.8750 2.8750 3.0087 1.5864 1.5864 1.8947 1.2206 1.1781
1.1781 0.9205 0.9205 0.6716 0.6716 0.6152 0.4744 0.4744 0.5045 0.4750
0.0006 0.0069 0.2612 0.2612 0.1474 0.1474 0.4069 0.3745 0.3376 0.3376
0.3226 0.3226 0.1699 0.1699 0.1746 0.1760 0.1927 0.2286 0.2711 0.2711
0.2737 0.2606 0.2606 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.88451952
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400404.10444478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21229024
PAW double counting = 61732.29583861 -60110.59938756
entropy T*S EENTRO = 0.00901511
eigenvalues EBANDS = -2301.63073768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.45113518 eV
energy without entropy = -418.46015029 energy(sigma->0) = -418.45414021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6942
total energy-change (2. order) : 0.4050073E-03 (-0.2077268E-05)
number of electron 674.0000009 magnetization 0.9263256
augmentation part 199.7280934 magnetization 0.0137214
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.730843 electrons x Angstroem
Tr[quadrupol] -14411.956696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015626 eV
added-field ion interaction -71.759895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45434E+00 rms(broyden)= 0.45434E+00
rms(prec ) = 0.54448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
4.0171 3.6996 2.5907 2.2999 2.2999 1.9292 1.9292 1.3124 1.3124 1.1032
1.1032 0.7968 0.5807 0.5807 0.6215 0.1785 0.1785 0.5693 0.0047 0.0047
0.4533 0.4533 0.3960 0.3960 0.1392 0.3637 0.3637 0.1680 0.1755 0.1825
0.1940 0.2209 0.3383 0.3179 0.3179 0.2848 0.2848 0.2636 0.2636 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.87670400
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400404.17775271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21214362
PAW double counting = 61731.59943104 -60109.90244229
entropy T*S EENTRO = 0.00902166
eigenvalues EBANDS = -2301.54960685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.45073017 eV
energy without entropy = -418.45975182 energy(sigma->0) = -418.45373739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12863
total energy-change (2. order) : 0.3268286E-01 (-0.9817455E-03)
number of electron 674.0000009 magnetization 0.9453837
augmentation part 199.7293569 magnetization 0.0358031
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.712103 electrons x Angstroem
Tr[quadrupol] -14411.828041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014835 eV
added-field ion interaction -69.919847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45352E+00 rms(broyden)= 0.45352E+00
rms(prec ) = 0.54317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8160
4.0330 3.7871 2.5173 2.3326 2.3326 1.8998 1.8998 1.3022 1.3022 1.1339
1.1339 0.8467 0.6537 0.6537 0.1801 0.1801 0.6004 0.5809 0.0035 0.0035
0.4473 0.4240 0.4240 0.3583 0.3583 0.3774 0.1376 0.3523 0.3368 0.3126
0.2824 0.2824 0.2764 0.2764 0.2542 0.2542 0.1665 0.1750 0.1827 0.2006
0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.71754317
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400399.42763108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19185632
PAW double counting = 61729.80245053 -60108.10306444
entropy T*S EENTRO = 0.00896616
eigenvalues EBANDS = -2308.08993932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.41804731 eV
energy without entropy = -418.42701346 energy(sigma->0) = -418.42103603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8074
total energy-change (2. order) :-0.1467228E-01 (-0.3769175E-04)
number of electron 674.0000009 magnetization 0.9429324
augmentation part 199.7285378 magnetization 0.0327018
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.718308 electrons x Angstroem
Tr[quadrupol] -14411.869813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015095 eV
added-field ion interaction -70.529055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45381E+00 rms(broyden)= 0.45381E+00
rms(prec ) = 0.54381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
4.0310 4.0713 2.8262 2.1622 2.1622 1.8683 1.8683 1.4465 1.4465 1.3225
1.2194 0.8064 0.6779 0.6779 0.5319 0.5319 0.1671 0.1671 0.5789 0.0041
0.0041 0.5518 0.4507 0.4187 0.4187 0.1448 0.3653 0.3388 0.3388 0.3115
0.3115 0.3119 0.2794 0.2794 0.2569 0.2569 0.2550 0.2053 0.1659 0.1748
0.1860 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.10807567
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400400.98520016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19461906
PAW double counting = 61729.66767161 -60107.96701656
entropy T*S EENTRO = 0.00897997
eigenvalues EBANDS = -2305.94162053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.43271959 eV
energy without entropy = -418.44169956 energy(sigma->0) = -418.43571291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6416
total energy-change (2. order) : 0.1596712E-02 (-0.1688648E-05)
number of electron 674.0000009 magnetization 0.9790346
augmentation part 199.7286255 magnetization 0.0686484
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.717534 electrons x Angstroem
Tr[quadrupol] -14411.863842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015062 eV
added-field ion interaction -70.453093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45378E+00 rms(broyden)= 0.45378E+00
rms(prec ) = 0.54375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
4.9595 4.3230 3.3469 2.6033 2.6033 1.3643 1.3643 1.6395 1.6395 1.3612
1.3612 0.7701 0.7701 0.7477 0.6104 0.6104 0.1855 0.1855 0.0051 0.0051
0.5756 0.5440 0.4458 0.4458 0.1471 0.3784 0.3784 0.1638 0.1742 0.1823
0.1907 0.2045 0.3095 0.3095 0.3484 0.3282 0.3282 0.3001 0.2574 0.2574
0.2654 0.2654 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.18406975
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400400.80424773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19359813
PAW double counting = 61729.62689753 -60107.92612087
entropy T*S EENTRO = 0.00898645
eigenvalues EBANDS = -2306.19607749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.43112288 eV
energy without entropy = -418.44010933 energy(sigma->0) = -418.43411836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8627
total energy-change (2. order) :-0.5394686E-02 (-0.7903487E-04)
number of electron 674.0000009 magnetization 0.9842496
augmentation part 199.7288190 magnetization 0.0729165
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.721754 electrons x Angstroem
Tr[quadrupol] -14411.901386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015240 eV
added-field ion interaction -70.867476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45364E+00 rms(broyden)= 0.45364E+00
rms(prec ) = 0.54370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
5.0272 4.4382 3.8501 2.5332 2.5332 1.4027 1.4027 1.6857 1.6857 1.4170
1.4170 0.8292 0.8292 0.7600 0.6667 0.5601 0.5601 0.5748 0.5238 0.0054
0.0054 0.2068 0.2068 0.4453 0.3441 0.3441 0.3881 0.1350 0.3185 0.3185
0.1646 0.1741 0.1956 0.1833 0.1888 0.3332 0.3332 0.3080 0.2922 0.2922
0.2598 0.2598 0.2620 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.76950909
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400402.07441508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20036437
PAW double counting = 61729.40463337 -60107.70483542
entropy T*S EENTRO = 0.00897522
eigenvalues EBANDS = -2304.52252047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.43651757 eV
energy without entropy = -418.44549278 energy(sigma->0) = -418.43950930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6028
total energy-change (2. order) :-0.2284800E-02 (-0.9506939E-06)
number of electron 674.0000009 magnetization 0.8910299
augmentation part 199.7286616 magnetization -0.0207581
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.722594 electrons x Angstroem
Tr[quadrupol] -14411.908093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015275 eV
added-field ion interaction -70.949922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45374E+00 rms(broyden)= 0.45374E+00
rms(prec ) = 0.54385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
3.4667 4.3094 2.7808 2.6336 2.6336 1.5235 1.5235 1.3822 1.3822 0.9062
0.9062 0.8291 0.7434 0.7434 0.4647 0.4647 0.0005 0.0188 0.5399 0.4875
0.4875 0.2060 0.2060 0.4576 0.1292 0.1713 0.1782 0.1933 0.2066 0.2066
0.3564 0.3564 0.2805 0.2805 0.2506 0.2625 0.3387 0.3089 0.3149 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.68702791
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400402.31019290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20057262
PAW double counting = 61729.40199488 -60107.70201629
entropy T*S EENTRO = 0.00898482
eigenvalues EBANDS = -2304.20694476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.43880237 eV
energy without entropy = -418.44778718 energy(sigma->0) = -418.44179730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12360
total energy-change (2. order) : 0.3679871E-01 (-0.7164337E-03)
number of electron 674.0000009 magnetization 0.9305844
augmentation part 199.7303041 magnetization 0.0214532
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.707787 electrons x Angstroem
Tr[quadrupol] -14411.780400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014656 eV
added-field ion interaction -69.496071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45304E+00 rms(broyden)= 0.45304E+00
rms(prec ) = 0.54239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
3.9569 4.3338 3.3602 3.3602 2.5164 1.2738 1.2738 1.3716 1.3716 0.9237
0.9237 0.8119 0.7397 0.7397 0.5410 0.5410 0.5529 0.0001 0.0167 0.3651
0.3651 0.1923 0.1923 0.4562 0.4125 0.1228 0.3625 0.3625 0.1705 0.1787
0.1857 0.1990 0.2062 0.3207 0.3113 0.2987 0.2987 0.2830 0.2830 0.2505
0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.14149891
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400398.16564258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18640142
PAW double counting = 61728.11130451 -60106.41484316
entropy T*S EENTRO = 0.00897467
eigenvalues EBANDS = -2309.75146878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.40200366 eV
energy without entropy = -418.41097833 energy(sigma->0) = -418.40499521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9621
total energy-change (2. order) :-0.2992812E-01 (-0.1114265E-03)
number of electron 674.0000009 magnetization 0.9308700
augmentation part 199.7287508 magnetization 0.0182420
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.718216 electrons x Angstroem
Tr[quadrupol] -14411.844387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015091 eV
added-field ion interaction -70.520108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45380E+00 rms(broyden)= 0.45380E+00
rms(prec ) = 0.54363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
3.9941 4.1888 4.1888 4.3023 1.3714 1.3714 1.8087 1.5611 1.3972 1.3972
0.9181 0.9181 0.6662 0.6662 0.6943 0.6943 0.4996 0.4996 0.5087 0.5087
0.0009 0.0231 0.1925 0.1925 0.4264 0.1237 0.3743 0.3743 0.1804 0.1725
0.1725 0.1979 0.1979 0.2070 0.2856 0.2856 0.3224 0.3224 0.3034 0.3034
0.2547 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.11702682
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400400.59243562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18846040
PAW double counting = 61728.97026328 -60107.27294709
entropy T*S EENTRO = 0.00898155
eigenvalues EBANDS = -2306.33305247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.43193178 eV
energy without entropy = -418.44091333 energy(sigma->0) = -418.43492563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6961
total energy-change (2. order) :-0.5578923E-02 (-0.2297062E-05)
number of electron 674.0000009 magnetization 0.9452183
augmentation part 199.7283499 magnetization 0.0323647
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.720382 electrons x Angstroem
Tr[quadrupol] -14411.855434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015182 eV
added-field ion interaction -70.732700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45409E+00 rms(broyden)= 0.45409E+00
rms(prec ) = 0.54398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
4.2602 4.2602 2.8520 3.2265 2.7748 2.7748 1.4665 1.4665 1.4192 1.4192
0.8965 0.8965 0.7846 0.7846 0.8029 0.5230 0.5230 0.4620 0.4620 0.5590
0.0004 0.0356 0.1895 0.1895 0.4526 0.1289 0.4132 0.1716 0.1737 0.1806
0.1981 0.1981 0.2067 0.2954 0.2954 0.3327 0.3327 0.2516 0.2516 0.2677
0.3240 0.3240 0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.90434379
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400401.05341422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18838304
PAW double counting = 61728.92128629 -60107.22411192
entropy T*S EENTRO = 0.00898364
eigenvalues EBANDS = -2305.66475268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.43751070 eV
energy without entropy = -418.44649434 energy(sigma->0) = -418.44050525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7411
total energy-change (2. order) : 0.1042837E-03 (-0.1536004E-04)
number of electron 674.0000009 magnetization 0.9576136
augmentation part 199.7284586 magnetization 0.0449052
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.720744 electrons x Angstroem
Tr[quadrupol] -14411.867003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015197 eV
added-field ion interaction -70.768286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45383E+00 rms(broyden)= 0.45383E+00
rms(prec ) = 0.54377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9062
4.4542 3.9188 3.9188 2.7775 3.7117 2.6151 1.4089 1.4089 1.4360 1.4360
0.8955 0.8955 0.8603 0.7872 0.7872 0.4976 0.4976 0.5566 0.5566 0.4646
0.4646 0.0000 0.0352 0.1944 0.1944 0.4322 0.4164 0.1295 0.3374 0.3374
0.1794 0.1718 0.1739 0.1963 0.2028 0.2028 0.3281 0.3230 0.3021 0.3021
0.2517 0.2517 0.2809 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.86874178
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400401.30349163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19118333
PAW double counting = 61728.95032567 -60107.25236045
entropy T*S EENTRO = 0.00898686
eigenvalues EBANDS = -2305.38256334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.43740642 eV
energy without entropy = -418.44639328 energy(sigma->0) = -418.44040204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7134
total energy-change (2. order) :-0.1109104E-02 (-0.1023485E-04)
number of electron 674.0000009 magnetization 0.2060762
augmentation part 199.7284273 magnetization -0.7066890
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.721566 electrons x Angstroem
Tr[quadrupol] -14411.877052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015232 eV
added-field ion interaction -70.848988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45370E+00 rms(broyden)= 0.45370E+00
rms(prec ) = 0.54373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
5.7640 2.9309 3.8903 3.8903 1.8297 1.3497 1.3497 1.1829 1.1829 1.0436
0.4056 0.4056 0.7669 0.6652 0.6652 0.5201 0.5201 0.5794 0.5794 0.0004
0.0486 0.0486 0.2937 0.2937 0.4423 0.4272 0.4272 0.1723 0.1723 0.1866
0.1961 0.3505 0.2408 0.2408 0.2680 0.2680 0.2875 0.3110 0.3110 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.78800559
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400401.57385189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19327523
PAW double counting = 61729.00905671 -60107.31012221
entropy T*S EENTRO = 0.00898353
eigenvalues EBANDS = -2305.03563384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.43851552 eV
energy without entropy = -418.44749905 energy(sigma->0) = -418.44151003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17671
total energy-change (2. order) : 0.5852768E+00 (-0.4371344E-01)
number of electron 674.0000009 magnetization 0.1443459
augmentation part 199.8032679 magnetization -0.6091558
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.578649 electrons x Angstroem
Tr[quadrupol] -14410.601066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009796 eV
added-field ion interaction -60.269216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44205E+00 rms(broyden)= 0.44196E+00
rms(prec ) = 0.50714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8723
6.5449 3.9997 3.9997 2.4296 1.8859 1.2796 1.2796 1.3161 1.3161 1.0840
0.4748 0.4748 0.6640 0.6640 0.6927 0.6927 0.4693 0.4693 0.0106 0.5274
0.0426 0.0426 0.4500 0.4196 0.4196 0.2780 0.2780 0.3483 0.3318 0.3318
0.1959 0.1959 0.1708 0.1789 0.1873 0.3101 0.2363 0.2429 0.2714 0.2714
0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.37321355
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400363.86684825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13902041
PAW double counting = 61730.01853825 -60108.32789827
entropy T*S EENTRO = 0.00615910
eigenvalues EBANDS = -2352.67719488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85323872 eV
energy without entropy = -417.85939783 energy(sigma->0) = -417.85529176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14215
total energy-change (2. order) : 0.1786207E-02 (-0.5781682E-03)
number of electron 674.0000009 magnetization -0.0369526
augmentation part 199.8797106 magnetization -0.5737248
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.582137 electrons x Angstroem
Tr[quadrupol] -14410.669790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009914 eV
added-field ion interaction -58.895625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34825E+00 rms(broyden)= 0.34805E+00
rms(prec ) = 0.40165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8808
6.5812 4.2162 4.2162 3.0980 1.8694 1.2913 1.2913 1.3215 1.3215 1.0198
0.5891 0.5891 0.6540 0.6540 0.6050 0.6050 0.4838 0.4838 0.0601 0.1368
0.1368 0.0607 0.0607 0.5023 0.4294 0.4017 0.4017 0.3407 0.3407 0.1732
0.1732 0.1872 0.3302 0.3267 0.2045 0.2290 0.2290 0.3040 0.2485 0.2671
0.2789 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.74668678
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400364.00545448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12805539
PAW double counting = 61730.83662695 -60109.14160355
entropy T*S EENTRO = 0.00117400
eigenvalues EBANDS = -2353.89870895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85145252 eV
energy without entropy = -417.85262652 energy(sigma->0) = -417.85184385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14942
total energy-change (2. order) : 0.2477188E-01 (-0.1602339E-02)
number of electron 674.0000009 magnetization -0.0734736
augmentation part 200.1052657 magnetization -0.0626579
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.550518 electrons x Angstroem
Tr[quadrupol] -14410.440052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008866 eV
added-field ion interaction -55.696718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89526E-01 rms(broyden)= 0.84345E-01
rms(prec ) = 0.10099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
6.6144 3.9723 4.2692 4.2692 1.7814 1.2900 1.2900 1.4148 1.4148 1.0254
1.0254 0.5567 0.5567 0.5222 0.5222 0.6362 0.6362 0.6147 0.4814 0.4814
0.4997 0.0014 0.2437 0.2437 0.0448 0.0448 0.4325 0.3775 0.3775 0.3440
0.1723 0.1723 0.1832 0.3222 0.2268 0.2268 0.2177 0.3065 0.2570 0.2570
0.2940 0.2855 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.94664128
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400356.00860293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12869014
PAW double counting = 61731.96362665 -60110.26208947
entropy T*S EENTRO = 0.00147581
eigenvalues EBANDS = -2365.07819347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82668063 eV
energy without entropy = -417.82815644 energy(sigma->0) = -417.82717257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13595
total energy-change (2. order) :-0.2046895E-01 (-0.3407351E-03)
number of electron 674.0000009 magnetization -0.1258420
augmentation part 200.1137061 magnetization -0.1091194
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.534896 electrons x Angstroem
Tr[quadrupol] -14410.342468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008370 eV
added-field ion interaction -54.116220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79012E-01 rms(broyden)= 0.78720E-01
rms(prec ) = 0.93064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9239
6.6629 4.5810 4.5810 3.0939 1.6005 1.6005 1.7008 1.5953 1.5953 1.0862
1.0862 0.6406 0.6406 0.5606 0.5606 0.6299 0.6299 0.6337 0.6337 0.0012
0.0520 0.0520 0.2129 0.2129 0.5054 0.4734 0.3925 0.3925 0.3668 0.3668
0.3513 0.1727 0.1727 0.1829 0.2235 0.2235 0.2162 0.3210 0.2528 0.2528
0.2731 0.2951 0.2917 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.52763544
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400352.34692622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11183582
PAW double counting = 61731.77721855 -60110.07517239
entropy T*S EENTRO = 0.00132659
eigenvalues EBANDS = -2370.32483872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84714958 eV
energy without entropy = -417.84847617 energy(sigma->0) = -417.84759177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12124
total energy-change (2. order) : 0.7394885E-02 (-0.3307867E-03)
number of electron 674.0000009 magnetization -0.1032180
augmentation part 200.1161770 magnetization -0.0790874
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.523005 electrons x Angstroem
Tr[quadrupol] -14410.329932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008002 eV
added-field ion interaction -51.352696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84132E-01 rms(broyden)= 0.84107E-01
rms(prec ) = 0.97075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
6.1022 5.0160 3.1189 2.6843 1.4684 1.4684 1.5162 1.5162 1.0816 0.9715
0.9715 0.6800 0.6299 0.6299 0.2638 0.2638 0.4779 0.4779 0.5072 0.5072
0.0193 0.0090 0.4365 0.3605 0.3605 0.3683 0.3683 0.1398 0.1398 0.1760
0.1862 0.1862 0.3143 0.3043 0.2873 0.2873 0.2517 0.2517 0.2244 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.29152673
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400349.25022906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11251973
PAW double counting = 61731.94944874 -60110.24506940
entropy T*S EENTRO = 0.00167973
eigenvalues EBANDS = -2376.18140252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83975469 eV
energy without entropy = -417.84143442 energy(sigma->0) = -417.84031460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8097
total energy-change (2. order) :-0.5476577E-02 (-0.2504255E-04)
number of electron 674.0000009 magnetization -0.1057290
augmentation part 200.1147693 magnetization -0.0850883
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.527526 electrons x Angstroem
Tr[quadrupol] -14410.357490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008141 eV
added-field ion interaction -51.796637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82769E-01 rms(broyden)= 0.82768E-01
rms(prec ) = 0.96428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
6.2577 5.0235 2.8612 2.1196 1.4973 1.4973 1.4871 1.4871 1.1231 1.0870
1.0870 0.3365 0.3365 0.5307 0.5307 0.6379 0.6379 0.6340 0.0304 0.0094
0.5187 0.5001 0.4381 0.3607 0.3607 0.1365 0.1365 0.3729 0.3729 0.1759
0.1875 0.1875 0.2117 0.3098 0.3098 0.2564 0.2564 0.2916 0.2723 0.2814
0.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.84744743
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400350.33490828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11025335
PAW double counting = 61731.97371268 -60110.27198994
entropy T*S EENTRO = 0.00164008
eigenvalues EBANDS = -2374.65315795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84523127 eV
energy without entropy = -417.84687135 energy(sigma->0) = -417.84577796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7480
total energy-change (2. order) : 0.1363085E-02 (-0.1275530E-04)
number of electron 674.0000009 magnetization -0.0985714
augmentation part 200.1140214 magnetization -0.0768298
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.526488 electrons x Angstroem
Tr[quadrupol] -14410.349659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008109 eV
added-field ion interaction -51.694752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84980E-01 rms(broyden)= 0.84980E-01
rms(prec ) = 0.98697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8345
6.2583 4.9941 2.9017 1.4653 1.4653 0.7045 0.7045 1.2979 1.2979 1.3690
1.3255 0.5168 0.9729 0.5162 0.5162 0.6804 0.6804 0.6835 0.0666 0.5176
0.5176 0.0027 0.4868 0.3962 0.3962 0.3802 0.3802 0.3052 0.3052 0.3085
0.2985 0.2892 0.2892 0.1521 0.1521 0.2678 0.1786 0.1786 0.1893 0.1893
0.2216 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.94936459
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400350.20549861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11150180
PAW double counting = 61732.13367706 -60110.43460829
entropy T*S EENTRO = 0.00182577
eigenvalues EBANDS = -2374.88190186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84386818 eV
energy without entropy = -417.84569396 energy(sigma->0) = -417.84447678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7014
total energy-change (2. order) :-0.1580926E-02 (-0.2660931E-05)
number of electron 674.0000009 magnetization -0.1050860
augmentation part 200.1139518 magnetization -0.0851288
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.527237 electrons x Angstroem
Tr[quadrupol] -14410.348096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008132 eV
added-field ion interaction -51.768227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84488E-01 rms(broyden)= 0.84488E-01
rms(prec ) = 0.98329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8365
6.2584 4.9844 2.9506 0.7964 1.5031 1.3012 1.3012 1.0965 1.0965 1.3430
1.3430 1.0364 1.0364 0.9169 0.3120 0.3120 0.0987 0.6339 0.6339 0.0022
0.5366 0.5366 0.4779 0.4033 0.4033 0.3803 0.3803 0.1560 0.1560 0.3429
0.3429 0.1749 0.1749 0.1934 0.1934 0.2263 0.2263 0.2595 0.2903 0.2903
0.2871 0.2911 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.87586620
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400350.35980166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11073424
PAW double counting = 61732.40304579 -60110.70627618
entropy T*S EENTRO = 0.00177145
eigenvalues EBANDS = -2374.65256032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84544911 eV
energy without entropy = -417.84722056 energy(sigma->0) = -417.84603959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7163
total energy-change (2. order) : 0.7567936E-03 (-0.2023203E-05)
number of electron 674.0000009 magnetization -0.1233575
augmentation part 200.1153208 magnetization -0.1040371
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.525248 electrons x Angstroem
Tr[quadrupol] -14410.321341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008071 eV
added-field ion interaction -51.572915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83695E-01 rms(broyden)= 0.83694E-01
rms(prec ) = 0.97234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
6.3278 5.0297 3.0285 1.6975 1.6975 1.7102 1.7102 1.4980 0.4820 1.1602
1.1602 1.0021 0.9058 0.9058 0.1840 0.7696 0.2297 0.2297 0.0023 0.6177
0.5699 0.5699 0.4132 0.4132 0.4955 0.3937 0.3937 0.4115 0.1652 0.1652
0.1675 0.1675 0.3380 0.1945 0.1945 0.2082 0.2204 0.3037 0.3037 0.2824
0.2824 0.2897 0.2875 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.07123896
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400349.70353095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11109729
PAW double counting = 61732.76282676 -60111.06785942
entropy T*S EENTRO = 0.00169592
eigenvalues EBANDS = -2375.50193223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84469232 eV
energy without entropy = -417.84638824 energy(sigma->0) = -417.84525762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8495
total energy-change (2. order) : 0.4025167E-02 (-0.2014317E-04)
number of electron 674.0000009 magnetization -0.1517800
augmentation part 200.1179350 magnetization -0.1319439
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.519448 electrons x Angstroem
Tr[quadrupol] -14410.267539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007894 eV
added-field ion interaction -51.003493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83970E-01 rms(broyden)= 0.83970E-01
rms(prec ) = 0.96656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
6.3173 4.4945 2.4377 1.8193 1.8193 1.8732 1.8732 1.2244 1.0468 0.4473
0.4473 0.9581 0.8726 0.8726 0.6071 0.6071 0.4975 0.4975 0.0014 0.1155
0.1155 0.1369 0.1369 0.4081 0.4081 0.4292 0.3536 0.3536 0.3615 0.3615
0.3148 0.2971 0.1708 0.1826 0.2017 0.2017 0.2016 0.2424 0.2424 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.64083836
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400348.11239846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11308877
PAW double counting = 61733.51786011 -60111.82455680
entropy T*S EENTRO = 0.00158347
eigenvalues EBANDS = -2377.65885396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84066715 eV
energy without entropy = -417.84225062 energy(sigma->0) = -417.84119497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9214
total energy-change (2. order) : 0.5445948E-02 (-0.2521604E-04)
number of electron 674.0000009 magnetization -0.1661543
augmentation part 200.1206688 magnetization -0.1449361
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.513565 electrons x Angstroem
Tr[quadrupol] -14410.202632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007716 eV
added-field ion interaction -50.425781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84966E-01 rms(broyden)= 0.84966E-01
rms(prec ) = 0.96759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
6.3983 4.6088 2.3836 1.8740 1.8740 1.9393 1.9393 1.2577 1.0098 1.0098
1.0095 0.4547 0.4547 0.7740 0.5781 0.5781 0.5959 0.5959 0.1307 0.1307
0.0017 0.4071 0.4071 0.1390 0.1390 0.3941 0.3941 0.3570 0.3570 0.3658
0.1717 0.1815 0.1968 0.2089 0.2212 0.2212 0.3288 0.2586 0.2757 0.2965
0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.21872808
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400346.34929654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11712395
PAW double counting = 61734.36217691 -60112.67341117
entropy T*S EENTRO = 0.00148451
eigenvalues EBANDS = -2379.99379831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83522120 eV
energy without entropy = -417.83670572 energy(sigma->0) = -417.83571604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8038
total energy-change (2. order) : 0.4142705E-02 (-0.1663028E-04)
number of electron 674.0000009 magnetization -0.1606492
augmentation part 200.1229956 magnetization -0.1393301
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.507679 electrons x Angstroem
Tr[quadrupol] -14410.157256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007540 eV
added-field ion interaction -49.847885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86072E-01 rms(broyden)= 0.86072E-01
rms(prec ) = 0.96951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
6.1809 5.3966 2.3616 1.9523 1.9523 1.8754 1.8754 0.9681 1.3190 1.0571
1.0571 0.9795 0.7801 0.1130 0.5861 0.5861 0.6154 0.6154 0.0022 0.4261
0.4261 0.0302 0.1832 0.1832 0.4010 0.4010 0.1255 0.3548 0.3548 0.3696
0.3286 0.3286 0.1744 0.1899 0.1947 0.1947 0.2140 0.2140 0.2386 0.2621
0.2967 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.79679984
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400344.82938924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11929334
PAW double counting = 61734.99085022 -60113.30209138
entropy T*S EENTRO = 0.00138056
eigenvalues EBANDS = -2382.08969320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83107850 eV
energy without entropy = -417.83245906 energy(sigma->0) = -417.83153868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6671
total energy-change (2. order) :-0.6382015E-03 (-0.4726350E-05)
number of electron 674.0000009 magnetization -0.1691611
augmentation part 200.1244055 magnetization -0.1494348
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.506370 electrons x Angstroem
Tr[quadrupol] -14410.148628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007501 eV
added-field ion interaction -49.719340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83803E-01 rms(broyden)= 0.83803E-01
rms(prec ) = 0.94477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
6.2936 5.4729 2.3957 2.3957 1.9450 1.9450 1.6902 1.6902 1.2356 1.2356
0.9848 0.5320 0.5320 0.7811 0.6413 0.6413 0.6444 0.6444 0.4647 0.4647
0.0065 0.0679 0.0679 0.1573 0.1573 0.3655 0.3655 0.3794 0.3794 0.3764
0.3764 0.3754 0.1757 0.1906 0.1906 0.2100 0.2100 0.2154 0.2594 0.2594
0.2581 0.3040 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.92538378
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400344.54535684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11956559
PAW double counting = 61735.17242580 -60113.48489832
entropy T*S EENTRO = 0.00126924
eigenvalues EBANDS = -2382.50187730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83171670 eV
energy without entropy = -417.83298594 energy(sigma->0) = -417.83213978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7020
total energy-change (2. order) : 0.3832425E-03 (-0.9620076E-05)
number of electron 674.0000009 magnetization -0.1702194
augmentation part 200.1220714 magnetization -0.1473127
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.508684 electrons x Angstroem
Tr[quadrupol] -14410.168385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007570 eV
added-field ion interaction -49.946600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87184E-01 rms(broyden)= 0.87184E-01
rms(prec ) = 0.98212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
6.4265 5.4748 3.7834 3.7834 2.0616 2.0616 1.8575 1.8575 1.1567 1.1567
1.0008 0.7291 0.7291 0.7428 0.6278 0.6278 0.4268 0.4268 0.5882 0.5882
0.0785 0.0785 0.0006 0.4100 0.4100 0.1570 0.1570 0.3585 0.3585 0.3866
0.3866 0.3824 0.1676 0.1846 0.1971 0.1971 0.2168 0.2168 0.3173 0.3173
0.2701 0.2701 0.2593 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.69805502
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400345.10754774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11863200
PAW double counting = 61734.80654708 -60113.11625526
entropy T*S EENTRO = 0.00146712
eigenvalues EBANDS = -2381.71400303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83133346 eV
energy without entropy = -417.83280058 energy(sigma->0) = -417.83182250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5505
total energy-change (2. order) :-0.6717253E-03 (-0.6211822E-06)
number of electron 674.0000009 magnetization -0.2164913
augmentation part 200.1209717 magnetization -0.1923421
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.510303 electrons x Angstroem
Tr[quadrupol] -14410.182495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007618 eV
added-field ion interaction -50.105573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87944E-01 rms(broyden)= 0.87943E-01
rms(prec ) = 0.99219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
6.5344 4.1748 4.1748 3.6029 1.8824 1.8824 1.4072 1.4072 1.1835 1.1835
0.7812 0.7812 0.7352 0.7352 0.3453 0.3453 0.5192 0.5192 0.0829 0.0829
0.0014 0.4331 0.4331 0.3761 0.3761 0.3765 0.1522 0.1895 0.1895 0.1686
0.1837 0.1924 0.2116 0.2183 0.2606 0.2677 0.3291 0.2925 0.3030 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.53903429
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400345.53888341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11805669
PAW double counting = 61734.60530857 -60112.91420310
entropy T*S EENTRO = 0.00156443
eigenvalues EBANDS = -2381.12465401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83200518 eV
energy without entropy = -417.83356961 energy(sigma->0) = -417.83252666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9987
total energy-change (2. order) : 0.1305515E-01 (-0.1388093E-03)
number of electron 674.0000009 magnetization -0.1990016
augmentation part 200.1232138 magnetization -0.1713968
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.500231 electrons x Angstroem
Tr[quadrupol] -14410.096397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007321 eV
added-field ion interaction -49.116627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96527E-01 rms(broyden)= 0.96527E-01
rms(prec ) = 0.10645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9248
6.3544 3.9495 3.9495 3.6292 2.0957 2.0957 1.4558 1.4558 1.3827 1.3827
0.7894 0.7077 0.5840 0.5840 0.3352 0.3352 0.0923 0.0923 0.0044 0.5033
0.5033 0.4916 0.4916 0.3779 0.3779 0.1266 0.3686 0.3222 0.3134 0.3134
0.1866 0.1866 0.1709 0.1817 0.1922 0.2203 0.2203 0.2961 0.2571 0.2750
0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.52827808
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400342.76596341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12436163
PAW double counting = 61735.08135892 -60113.38912312
entropy T*S EENTRO = 0.00165950
eigenvalues EBANDS = -2384.88129299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81895003 eV
energy without entropy = -417.82060953 energy(sigma->0) = -417.81950320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8060
total energy-change (2. order) :-0.4598912E-02 (-0.4324162E-04)
number of electron 674.0000009 magnetization -0.1869874
augmentation part 200.1268608 magnetization -0.1638378
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.497907 electrons x Angstroem
Tr[quadrupol] -14410.084152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007253 eV
added-field ion interaction -48.888393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89457E-01 rms(broyden)= 0.89455E-01
rms(prec ) = 0.98955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
8.2031 4.2139 4.2139 3.7069 1.8823 1.8823 1.8575 1.4079 1.4079 1.1945
0.7972 0.7972 0.5830 0.5830 0.3849 0.3849 0.0970 0.0970 0.0032 0.6065
0.5375 0.5375 0.1155 0.3854 0.3854 0.3430 0.3430 0.3599 0.3599 0.1685
0.1880 0.1880 0.1817 0.1914 0.2138 0.3147 0.2911 0.2911 0.2895 0.2553
0.2579 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.75658015
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400342.31089430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12308124
PAW double counting = 61735.32145710 -60113.63175482
entropy T*S EENTRO = 0.00126813
eigenvalues EBANDS = -2385.56505780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82354894 eV
energy without entropy = -417.82481707 energy(sigma->0) = -417.82397165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7462
total energy-change (2. order) :-0.1349579E-02 (-0.1500037E-04)
number of electron 674.0000009 magnetization -0.1848610
augmentation part 200.1291260 magnetization -0.1644146
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.495927 electrons x Angstroem
Tr[quadrupol] -14410.071225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007195 eV
added-field ion interaction -48.694002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85530E-01 rms(broyden)= 0.85529E-01
rms(prec ) = 0.94775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
8.4633 4.5007 4.5007 3.9724 2.3533 1.7209 1.7209 1.5190 1.2682 1.2682
0.9688 0.6248 0.6248 0.7331 0.4180 0.4180 0.6183 0.5364 0.5364 0.0012
0.0706 0.0706 0.0970 0.4013 0.4013 0.3718 0.3718 0.3827 0.3670 0.1676
0.1785 0.1785 0.1829 0.1924 0.2120 0.3155 0.3071 0.3071 0.2406 0.2967
0.2615 0.2700 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.95102861
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400341.85753915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12322361
PAW double counting = 61735.48860851 -60113.80051407
entropy T*S EENTRO = 0.00115684
eigenvalues EBANDS = -2386.21263423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82489852 eV
energy without entropy = -417.82605536 energy(sigma->0) = -417.82528413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5799
total energy-change (2. order) : 0.3701299E-03 (-0.7812588E-06)
number of electron 674.0000009 magnetization -0.1806230
augmentation part 200.1297154 magnetization -0.1608304
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.495202 electrons x Angstroem
Tr[quadrupol] -14410.065234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007174 eV
added-field ion interaction -48.622798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84816E-01 rms(broyden)= 0.84815E-01
rms(prec ) = 0.93970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
8.5504 4.9717 4.9717 4.0487 2.2846 1.6013 1.6013 1.6694 1.3326 1.3326
0.9552 0.7771 0.7771 0.4063 0.4063 0.6828 0.5981 0.5981 0.5317 0.5317
0.0036 0.0201 0.4963 0.1106 0.1106 0.3653 0.3653 0.3819 0.3704 0.1677
0.1677 0.1834 0.1834 0.1783 0.1942 0.2120 0.2557 0.3109 0.3109 0.2675
0.3121 0.2863 0.2863 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.02225373
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400341.66334499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12373298
PAW double counting = 61735.56815943 -60113.88042128
entropy T*S EENTRO = 0.00113909
eigenvalues EBANDS = -2386.47781871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82452839 eV
energy without entropy = -417.82566748 energy(sigma->0) = -417.82490809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6231
total energy-change (2. order) :-0.2936502E-04 (-0.2300006E-05)
number of electron 674.0000009 magnetization -0.2099594
augmentation part 200.1310063 magnetization -0.1914972
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.493453 electrons x Angstroem
Tr[quadrupol] -14410.050322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007124 eV
added-field ion interaction -48.451120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83246E-01 rms(broyden)= 0.83246E-01
rms(prec ) = 0.92209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
5.2160 2.8136 2.4654 0.7658 1.6534 1.4237 1.2869 1.2869 1.1854 1.1854
1.0224 0.6298 0.6298 0.1377 0.7396 0.5468 0.5468 0.4977 0.4977 0.5588
0.0014 0.4677 0.1967 0.1967 0.3711 0.3416 0.3416 0.3377 0.3142 0.1598
0.2901 0.2779 0.2692 0.2408 0.2408 0.1977 0.1977 0.1794 0.1865 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.19398143
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400341.17918762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12383148
PAW double counting = 61735.75530867 -60114.06815097
entropy T*S EENTRO = 0.00111238
eigenvalues EBANDS = -2387.13322448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82455776 eV
energy without entropy = -417.82567013 energy(sigma->0) = -417.82492855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11253
total energy-change (2. order) : 0.4900107E-02 (-0.1803220E-03)
number of electron 674.0000009 magnetization -0.1846055
augmentation part 200.1208608 magnetization -0.1530576
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.502791 electrons x Angstroem
Tr[quadrupol] -14410.209098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007396 eV
added-field ion interaction -47.867831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97944E-01 rms(broyden)= 0.97936E-01
rms(prec ) = 0.10845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7708
4.3938 4.3938 2.6869 0.8957 1.5275 1.4748 1.2314 1.2314 1.2909 1.2909
1.0079 0.6405 0.6405 0.7467 0.0830 0.0014 0.5868 0.5402 0.5402 0.4636
0.4636 0.4582 0.4305 0.4305 0.3537 0.3350 0.3350 0.1399 0.3118 0.2516
0.2516 0.2902 0.2837 0.2681 0.2311 0.1764 0.1764 0.1920 0.1920 0.1801
0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.77699835
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400343.29874351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12016490
PAW double counting = 61734.09019813 -60112.38914767
entropy T*S EENTRO = 0.00191256
eigenvalues EBANDS = -2385.60281177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81965765 eV
energy without entropy = -417.82157021 energy(sigma->0) = -417.82029517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9648
total energy-change (2. order) :-0.3032454E-02 (-0.8071203E-04)
number of electron 674.0000009 magnetization -0.1781595
augmentation part 200.1294632 magnetization -0.1575408
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.493664 electrons x Angstroem
Tr[quadrupol] -14410.135940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007130 eV
added-field ion interaction -46.998883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88000E-01 rms(broyden)= 0.87996E-01
rms(prec ) = 0.97047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
9.2698 5.8015 2.6588 1.5578 1.2113 1.2113 1.3927 1.3927 1.2512 1.2512
0.3149 0.8611 0.7566 0.4843 0.4843 0.6287 0.6287 0.4758 0.4758 0.0016
0.4595 0.4595 0.1025 0.1025 0.4228 0.3622 0.3622 0.3444 0.1704 0.1704
0.1780 0.1810 0.1919 0.1919 0.2359 0.2359 0.2682 0.2682 0.3015 0.2889
0.2889 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.64621267
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400340.89923841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11861781
PAW double counting = 61734.78933942 -60113.09287930
entropy T*S EENTRO = 0.00118839
eigenvalues EBANDS = -2388.86770205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82269010 eV
energy without entropy = -417.82387849 energy(sigma->0) = -417.82308623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7268
total energy-change (2. order) :-0.2306731E-03 (-0.6505894E-05)
number of electron 674.0000009 magnetization -0.1592332
augmentation part 200.1312132 magnetization -0.1402611
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.491644 electrons x Angstroem
Tr[quadrupol] -14410.119756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007071 eV
added-field ion interaction -46.806537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85558E-01 rms(broyden)= 0.85557E-01
rms(prec ) = 0.94368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
12.5286 5.4268 2.6403 1.3402 1.3402 1.4618 1.4051 1.4051 1.2524 1.2524
0.8482 0.7587 0.6637 0.6637 0.2739 0.2739 0.6051 0.6051 0.0009 0.4837
0.3393 0.3393 0.4269 0.0715 0.0846 0.3854 0.3854 0.3448 0.3197 0.3197
0.2483 0.2483 0.1727 0.1727 0.1772 0.1802 0.1938 0.1938 0.2751 0.2751
0.2948 0.2757 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.83861681
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400340.35854339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11893617
PAW double counting = 61734.96221426 -60113.26674533
entropy T*S EENTRO = 0.00112959
eigenvalues EBANDS = -2389.60030025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82292078 eV
energy without entropy = -417.82405037 energy(sigma->0) = -417.82329731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8743
total energy-change (2. order) :-0.9010241E-03 (-0.3982070E-04)
number of electron 674.0000009 magnetization -0.1427164
augmentation part 200.1355397 magnetization -0.1274549
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.485979 electrons x Angstroem
Tr[quadrupol] -14410.073849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006909 eV
added-field ion interaction -46.267193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78683E-01 rms(broyden)= 0.78681E-01
rms(prec ) = 0.86982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
20.1189 5.2889 2.3970 1.8233 1.8233 1.4641 1.3388 1.3388 1.1244 1.1244
0.5808 0.5808 0.8511 0.7166 0.7166 0.7555 0.0426 0.5475 0.5475 0.0002
0.4082 0.4082 0.0888 0.4611 0.4532 0.4137 0.4137 0.3461 0.3301 0.3301
0.2638 0.2638 0.1715 0.1715 0.2109 0.1765 0.1765 0.1915 0.1830 0.2968
0.2968 0.2845 0.2655 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.37812298
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400338.83326966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11940489
PAW double counting = 61735.60583982 -60113.91322919
entropy T*S EENTRO = 0.00107166
eigenvalues EBANDS = -2391.66353366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82382180 eV
energy without entropy = -417.82489347 energy(sigma->0) = -417.82417902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9367
total energy-change (2. order) :-0.3269817E-03 (-0.4880288E-04)
number of electron 674.0000009 magnetization -0.0991722
augmentation part 200.1398965 magnetization -0.0861558
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.478773 electrons x Angstroem
Tr[quadrupol] -14410.010889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006706 eV
added-field ion interaction -45.581231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71139E-01 rms(broyden)= 0.71136E-01
rms(prec ) = 0.79050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
22.9833 4.0358 2.7282 1.4612 1.3244 1.3244 1.0787 1.0787 1.1158 1.0007
0.8373 0.6765 0.6765 0.6532 0.6532 0.5342 0.5342 0.0402 0.0402 0.4366
0.4366 0.1170 0.2925 0.2925 0.3848 0.3848 0.1722 0.1849 0.1849 0.1825
0.1825 0.1920 0.3326 0.3203 0.2400 0.2991 0.2676 0.2794 0.2794 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.06428844
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400336.80303611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12018870
PAW double counting = 61736.43023614 -60114.74075619
entropy T*S EENTRO = 0.00106148
eigenvalues EBANDS = -2394.37790261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82414878 eV
energy without entropy = -417.82521026 energy(sigma->0) = -417.82450261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12682
total energy-change (2. order) : 0.4143774E-02 (-0.2247609E-03)
number of electron 674.0000009 magnetization -0.1065077
augmentation part 200.1497872 magnetization -0.0960828
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.455605 electrons x Angstroem
Tr[quadrupol] -14409.742113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006073 eV
added-field ion interaction -44.734875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54445E-01 rms(broyden)= 0.54437E-01
rms(prec ) = 0.61648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
23.0317 4.1926 2.8335 1.6053 1.3633 1.1555 1.1555 1.2039 0.8768 0.8768
0.9981 0.8367 0.7128 0.5845 0.5845 0.5559 0.5559 0.5719 0.0231 0.0531
0.4176 0.4176 0.3150 0.3150 0.1366 0.1713 0.1829 0.1829 0.1934 0.1827
0.1827 0.3400 0.3400 0.2493 0.2493 0.3077 0.3077 0.2670 0.2802 0.2779
0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.91127820
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400330.36102349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12444095
PAW double counting = 61739.65200803 -60117.96775786
entropy T*S EENTRO = 0.00106728
eigenvalues EBANDS = -2401.66178947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82000501 eV
energy without entropy = -417.82107229 energy(sigma->0) = -417.82036077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7685
total energy-change (2. order) : 0.4470164E-04 (-0.9021718E-05)
number of electron 674.0000009 magnetization -0.0892914
augmentation part 200.1495378 magnetization -0.0798174
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.456041 electrons x Angstroem
Tr[quadrupol] -14409.738852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006084 eV
added-field ion interaction -44.777712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56949E-01 rms(broyden)= 0.56949E-01
rms(prec ) = 0.63902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
24.6183 4.1898 2.9032 1.9281 1.1092 1.1092 1.3566 1.1825 1.1825 1.2044
1.0110 0.8934 0.6414 0.6414 0.5764 0.5764 0.5575 0.5575 0.0266 0.0484
0.3402 0.3402 0.4182 0.4182 0.1363 0.1707 0.1707 0.1813 0.1813 0.1938
0.2061 0.2061 0.3415 0.3415 0.2838 0.2838 0.3274 0.2975 0.2837 0.2801
0.2711 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.86842959
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400330.35828151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12373453
PAW double counting = 61739.67438211 -60117.98947700
entropy T*S EENTRO = 0.00106803
eigenvalues EBANDS = -2401.62158740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81996031 eV
energy without entropy = -417.82102833 energy(sigma->0) = -417.82031632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10062
total energy-change (2. order) : 0.1974502E-02 (-0.4722644E-04)
number of electron 674.0000009 magnetization -0.0911009
augmentation part 200.1542682 magnetization -0.0825716
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.442690 electrons x Angstroem
Tr[quadrupol] -14409.625652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005733 eV
added-field ion interaction -43.466735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49451E-01 rms(broyden)= 0.49450E-01
rms(prec ) = 0.55988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
24.3451 4.1613 2.9698 2.4671 1.2063 1.2063 1.4109 1.2938 1.1470 1.1256
1.1256 0.8109 0.8109 0.5620 0.5620 0.5987 0.5987 0.5219 0.5219 0.0277
0.0516 0.3463 0.3463 0.4372 0.1382 0.3797 0.1708 0.1708 0.1807 0.1807
0.1936 0.2070 0.2070 0.3347 0.3347 0.2571 0.2571 0.2877 0.2877 0.3037
0.3037 0.2921 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.17975734
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400326.65368816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12598541
PAW double counting = 61740.88605971 -60119.20395211
entropy T*S EENTRO = 0.00108506
eigenvalues EBANDS = -2406.63500441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81798581 eV
energy without entropy = -417.81907086 energy(sigma->0) = -417.81834749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7427
total energy-change (2. order) : 0.1409956E-02 (-0.3874395E-05)
number of electron 674.0000009 magnetization -0.0770649
augmentation part 200.1556421 magnetization -0.0692845
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.437076 electrons x Angstroem
Tr[quadrupol] -14409.581003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005589 eV
added-field ion interaction -42.915570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49147E-01 rms(broyden)= 0.49146E-01
rms(prec ) = 0.55331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
22.7882 4.5360 3.1088 2.7263 1.6632 1.1786 1.1786 1.3592 1.1159 1.0363
1.0363 0.8454 0.8454 0.8164 0.8164 0.5171 0.5171 0.0435 0.0435 0.5126
0.5126 0.4361 0.4361 0.1464 0.3155 0.3155 0.2909 0.2909 0.3753 0.1739
0.1739 0.1788 0.1788 0.1910 0.1966 0.2187 0.3393 0.3393 0.3136 0.2615
0.2841 0.2841 0.2765 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.73106711
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400325.20635790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12708167
PAW double counting = 61741.16847849 -60119.48598173
entropy T*S EENTRO = 0.00108035
eigenvalues EBANDS = -2408.63371519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81657585 eV
energy without entropy = -417.81765619 energy(sigma->0) = -417.81693596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9379
total energy-change (2. order) : 0.1616672E-02 (-0.2660229E-04)
number of electron 674.0000009 magnetization -0.0675046
augmentation part 200.1590628 magnetization -0.0608756
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.425685 electrons x Angstroem
Tr[quadrupol] -14409.486898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005301 eV
added-field ion interaction -41.797128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43779E-01 rms(broyden)= 0.43778E-01
rms(prec ) = 0.49654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
15.7880 4.6259 2.7227 2.4011 1.6667 1.1647 1.1647 0.9748 0.9748 0.7740
0.7740 0.8072 0.8072 0.5178 0.5178 0.5577 0.5577 0.5629 0.0191 0.0433
0.4722 0.3884 0.3884 0.1438 0.3500 0.1778 0.1778 0.1741 0.1855 0.2701
0.2701 0.2185 0.2375 0.3309 0.3210 0.3059 0.2845 0.2845 0.2679 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.84979576
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400322.18095816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12954087
PAW double counting = 61741.89176865 -60120.21069968
entropy T*S EENTRO = 0.00108099
eigenvalues EBANDS = -2412.77725896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81495918 eV
energy without entropy = -417.81604017 energy(sigma->0) = -417.81531951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8384
total energy-change (2. order) : 0.1272277E-02 (-0.1598933E-04)
number of electron 674.0000009 magnetization -0.0700738
augmentation part 200.1612995 magnetization -0.0631899
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.417695 electrons x Angstroem
Tr[quadrupol] -14409.423628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005104 eV
added-field ion interaction -41.012529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39956E-01 rms(broyden)= 0.39955E-01
rms(prec ) = 0.45713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
16.7820 4.6933 2.8803 2.3743 1.6557 1.1247 1.1247 1.0920 0.8501 0.8501
0.8936 0.7830 0.6650 0.6650 0.5192 0.5192 0.5619 0.5619 0.0230 0.0403
0.4686 0.3836 0.3836 0.1431 0.3698 0.1719 0.1789 0.1789 0.1850 0.2110
0.2110 0.2709 0.2709 0.3316 0.3316 0.2433 0.3063 0.3063 0.2653 0.2783
0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.63459272
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400320.13239491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13141990
PAW double counting = 61742.51631006 -60120.83665446
entropy T*S EENTRO = 0.00109057
eigenvalues EBANDS = -2415.60982213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81368690 eV
energy without entropy = -417.81477747 energy(sigma->0) = -417.81405042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6790
total energy-change (2. order) : 0.5022330E-03 (-0.4151147E-05)
number of electron 674.0000009 magnetization -0.0714625
augmentation part 200.1615431 magnetization -0.0659592
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.415845 electrons x Angstroem
Tr[quadrupol] -14409.407248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005059 eV
added-field ion interaction -40.830870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41270E-01 rms(broyden)= 0.41270E-01
rms(prec ) = 0.46780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0940
16.9716 4.7619 3.1513 2.4132 1.6557 1.2549 1.1005 1.1005 0.8930 0.8930
0.9257 0.9257 0.6490 0.6490 0.5274 0.5274 0.6665 0.5579 0.5579 0.0453
0.0453 0.3922 0.3922 0.3758 0.3476 0.3476 0.1489 0.1723 0.1767 0.1767
0.1858 0.1894 0.2683 0.2683 0.3254 0.3063 0.3063 0.2452 0.2206 0.2723
0.2758 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.81629670
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400319.67051052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13126487
PAW double counting = 61742.60574614 -60120.92579339
entropy T*S EENTRO = 0.00108432
eigenvalues EBANDS = -2416.25304413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81318467 eV
energy without entropy = -417.81426898 energy(sigma->0) = -417.81354611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6968
total energy-change (2. order) : 0.8463533E-03 (-0.4399897E-05)
number of electron 674.0000009 magnetization -0.0669180
augmentation part 200.1620747 magnetization -0.0627420
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.412015 electrons x Angstroem
Tr[quadrupol] -14409.379134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004966 eV
added-field ion interaction -40.454848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42360E-01 rms(broyden)= 0.42360E-01
rms(prec ) = 0.47542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
16.4657 4.9353 3.1747 2.5272 1.6299 1.5582 1.2085 1.0827 1.0827 0.8369
0.8369 0.8996 0.8373 0.5615 0.5615 0.6048 0.6048 0.5831 0.5831 0.0568
0.0568 0.4127 0.4127 0.1477 0.3558 0.3558 0.1758 0.1758 0.1766 0.1766
0.1905 0.2627 0.2627 0.3405 0.3275 0.3120 0.3120 0.2211 0.2957 0.2642
0.2642 0.2604 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.19241103
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400318.82291034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13179648
PAW double counting = 61742.71717612 -60121.03755523
entropy T*S EENTRO = 0.00108386
eigenvalues EBANDS = -2417.47611161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81233831 eV
energy without entropy = -417.81342218 energy(sigma->0) = -417.81269960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6744
total energy-change (2. order) : 0.5453621E-03 (-0.1542639E-05)
number of electron 674.0000009 magnetization -0.0597855
augmentation part 200.1629411 magnetization -0.0564973
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.407564 electrons x Angstroem
Tr[quadrupol] -14409.345075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004860 eV
added-field ion interaction -40.017802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41537E-01 rms(broyden)= 0.41537E-01
rms(prec ) = 0.46582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
15.7581 4.9268 3.2035 2.3516 2.3516 1.6634 1.1729 1.1144 0.9899 0.9899
0.8240 0.8240 0.8994 0.7196 0.6468 0.6468 0.5130 0.5130 0.0598 0.0598
0.5512 0.5512 0.3900 0.3900 0.1484 0.3829 0.1696 0.1696 0.1800 0.1821
0.1932 0.2143 0.3379 0.3379 0.2848 0.2848 0.3215 0.3100 0.3100 0.2401
0.2708 0.2708 0.2744 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.62956357
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400317.79759046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13270297
PAW double counting = 61742.90143392 -60121.22284669
entropy T*S EENTRO = 0.00108360
eigenvalues EBANDS = -2418.93791122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81179295 eV
energy without entropy = -417.81287655 energy(sigma->0) = -417.81215415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7186
total energy-change (2. order) :-0.9995916E-04 (-0.6771308E-05)
number of electron 674.0000009 magnetization -0.0588449
augmentation part 200.1637168 magnetization -0.0550784
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.404447 electrons x Angstroem
Tr[quadrupol] -14409.318969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004785 eV
added-field ion interaction -39.711728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38947E-01 rms(broyden)= 0.38947E-01
rms(prec ) = 0.44074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
16.5999 4.0143 2.4051 2.2923 2.2923 1.4160 1.4160 1.3325 1.0797 1.0369
0.8766 0.7227 0.7227 0.7274 0.4890 0.4890 0.4112 0.4112 0.4824 0.0373
0.3770 0.3770 0.0879 0.0879 0.3493 0.3493 0.2572 0.2572 0.1594 0.1710
0.1787 0.1868 0.2065 0.2386 0.3290 0.2580 0.3026 0.2781 0.2875 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.93571182
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400317.00928805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13311569
PAW double counting = 61743.26096582 -60121.58433461
entropy T*S EENTRO = 0.00108502
eigenvalues EBANDS = -2420.03091996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81189291 eV
energy without entropy = -417.81297793 energy(sigma->0) = -417.81225458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7435
total energy-change (2. order) : 0.7721800E-03 (-0.3059687E-05)
number of electron 674.0000009 magnetization -0.0559887
augmentation part 200.1647486 magnetization -0.0518614
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.399157 electrons x Angstroem
Tr[quadrupol] -14409.279436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004661 eV
added-field ion interaction -39.192362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37792E-01 rms(broyden)= 0.37792E-01
rms(prec ) = 0.42732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
16.6012 4.1779 2.3983 2.3983 2.3450 1.4135 1.4135 1.3188 1.0785 1.0398
0.8751 0.7412 0.7412 0.7038 0.4858 0.4858 0.3857 0.3857 0.0460 0.4684
0.0882 0.0882 0.4011 0.4011 0.3948 0.1601 0.1729 0.1827 0.1827 0.2002
0.3488 0.3365 0.2786 0.2786 0.2446 0.2446 0.3063 0.3063 0.2740 0.2740
0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.45520272
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400315.75266487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13439833
PAW double counting = 61743.50656326 -60121.83084060
entropy T*S EENTRO = 0.00109705
eigenvalues EBANDS = -2421.80664799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81112073 eV
energy without entropy = -417.81221778 energy(sigma->0) = -417.81148641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6677
total energy-change (2. order) : 0.7532507E-03 (-0.1692256E-05)
number of electron 674.0000009 magnetization -0.0558410
augmentation part 200.1656527 magnetization -0.0526598
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.395019 electrons x Angstroem
Tr[quadrupol] -14409.187108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004565 eV
added-field ion interaction -39.964640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37307E-01 rms(broyden)= 0.37307E-01
rms(prec ) = 0.42068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
17.6160 4.3821 2.6261 2.6261 2.3477 1.4050 1.4050 1.3345 1.0931 1.0931
0.8474 0.8474 0.8653 0.6602 0.6602 0.3734 0.3734 0.5341 0.4845 0.4845
0.0693 0.0693 0.0934 0.3984 0.3984 0.1658 0.1658 0.1721 0.1793 0.2002
0.3478 0.3478 0.2782 0.2782 0.2443 0.2443 0.3219 0.2982 0.2982 0.2757
0.2757 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.68302011
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400314.71716066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13503248
PAW double counting = 61743.68453038 -60122.00875906
entropy T*S EENTRO = 0.00109160
eigenvalues EBANDS = -2422.06989370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81036748 eV
energy without entropy = -417.81145908 energy(sigma->0) = -417.81073135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6397
total energy-change (2. order) : 0.6797530E-03 (-0.1429089E-05)
number of electron 674.0000009 magnetization -0.0530773
augmentation part 200.1661838 magnetization -0.0504583
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.391895 electrons x Angstroem
Tr[quadrupol] -14409.163999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004493 eV
added-field ion interaction -39.648559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37442E-01 rms(broyden)= 0.37442E-01
rms(prec ) = 0.42055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
16.8692 4.5698 3.0881 2.4282 2.4282 1.4570 1.4570 1.3378 1.1963 1.1963
0.8801 0.8801 0.8348 0.6805 0.6805 0.3515 0.3515 0.5090 0.5090 0.5442
0.0634 0.0798 0.1048 0.3977 0.3977 0.1520 0.1719 0.1688 0.1811 0.3692
0.3235 0.3235 0.3339 0.3339 0.2002 0.2419 0.2419 0.2680 0.2680 0.3047
0.2955 0.2772 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.99917321
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400313.97851589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13551443
PAW double counting = 61743.75167431 -60122.07562143
entropy T*S EENTRO = 0.00108680
eigenvalues EBANDS = -2423.12477052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80968773 eV
energy without entropy = -417.81077452 energy(sigma->0) = -417.81004999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6263
total energy-change (2. order) : 0.3607826E-03 (-0.1322242E-05)
number of electron 674.0000009 magnetization -0.0526910
augmentation part 200.1668403 magnetization -0.0501613
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.388954 electrons x Angstroem
Tr[quadrupol] -14409.140783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004426 eV
added-field ion interaction -39.351045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36387E-01 rms(broyden)= 0.36387E-01
rms(prec ) = 0.40948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
16.9056 4.4566 3.5190 2.3347 2.3347 1.3940 1.3940 1.4389 1.2208 1.2208
0.9564 0.9564 0.7488 0.6669 0.6669 0.6665 0.4257 0.4257 0.5514 0.5514
0.5131 0.0638 0.0887 0.0887 0.3786 0.3786 0.1648 0.1648 0.1705 0.1782
0.2003 0.3382 0.3382 0.3133 0.3133 0.2417 0.2417 0.2636 0.2636 0.3100
0.2979 0.2806 0.2806 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.29675472
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400313.23524435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13608843
PAW double counting = 61743.91723904 -60122.24171194
entropy T*S EENTRO = 0.00109157
eigenvalues EBANDS = -2424.16531577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80932694 eV
energy without entropy = -417.81041852 energy(sigma->0) = -417.80969080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5738
total energy-change (2. order) : 0.3233559E-03 (-0.6846550E-06)
number of electron 674.0000009 magnetization -0.0478364
augmentation part 200.1673368 magnetization -0.0454844
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.386601 electrons x Angstroem
Tr[quadrupol] -14409.121732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004372 eV
added-field ion interaction -39.113003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35974E-01 rms(broyden)= 0.35974E-01
rms(prec ) = 0.40451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
16.6138 3.0847 3.0847 2.5023 1.6448 1.6448 1.2917 1.2917 1.3461 1.0388
0.7960 0.7960 0.7233 0.6936 0.0877 0.0877 0.5174 0.5174 0.4266 0.4266
0.1205 0.4376 0.3726 0.3726 0.1713 0.1713 0.1853 0.1853 0.3559 0.3559
0.2000 0.2261 0.2500 0.2500 0.3138 0.3119 0.2624 0.2833 0.2833 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.53484956
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400312.63097965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13652663
PAW double counting = 61744.05168363 -60122.37639540
entropy T*S EENTRO = 0.00109029
eigenvalues EBANDS = -2425.00755001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80900359 eV
energy without entropy = -417.81009388 energy(sigma->0) = -417.80936702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6894
total energy-change (2. order) :-0.1102786E-03 (-0.4112972E-05)
number of electron 674.0000009 magnetization -0.0513610
augmentation part 200.1682160 magnetization -0.0490669
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.383465 electrons x Angstroem
Tr[quadrupol] -14409.093087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004302 eV
added-field ion interaction -38.795673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33972E-01 rms(broyden)= 0.33972E-01
rms(prec ) = 0.38459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
16.6574 3.4477 2.8161 2.4825 2.4825 1.7071 1.3025 1.3025 1.3461 1.0484
0.7884 0.7884 0.7640 0.7640 0.0888 0.0888 0.5090 0.5090 0.5262 0.4275
0.4275 0.1206 0.3625 0.3625 0.1701 0.1701 0.1830 0.1830 0.3578 0.3578
0.1995 0.3338 0.3279 0.2242 0.3152 0.2490 0.2490 0.2845 0.2845 0.2628
0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.85225031
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400311.75641309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13701261
PAW double counting = 61744.33665549 -60122.66293806
entropy T*S EENTRO = 0.00109585
eigenvalues EBANDS = -2426.19854834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80911387 eV
energy without entropy = -417.81020972 energy(sigma->0) = -417.80947915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5979
total energy-change (2. order) : 0.1912417E-03 (-0.9239496E-06)
number of electron 674.0000009 magnetization -0.0493076
augmentation part 200.1685522 magnetization -0.0473349
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.381851 electrons x Angstroem
Tr[quadrupol] -14409.077118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004266 eV
added-field ion interaction -38.632411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34358E-01 rms(broyden)= 0.34358E-01
rms(prec ) = 0.38717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
16.6569 3.5704 2.8621 2.6442 2.6442 1.8313 1.3288 1.3288 1.3354 1.0449
1.0449 0.7876 0.7876 0.7416 0.0941 0.0941 0.4477 0.4477 0.4958 0.4958
0.4728 0.4728 0.1235 0.3565 0.3565 0.3886 0.1615 0.1770 0.1853 0.1853
0.1948 0.3491 0.3491 0.2332 0.2332 0.2519 0.2519 0.3190 0.2828 0.2828
0.2937 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.01554843
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400311.28392805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13722430
PAW double counting = 61744.38254108 -60122.70856322
entropy T*S EENTRO = 0.00109631
eigenvalues EBANDS = -2426.83461284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80892263 eV
energy without entropy = -417.81001893 energy(sigma->0) = -417.80928806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7012
total energy-change (2. order) : 0.2123880E-03 (-0.4586224E-05)
number of electron 674.0000009 magnetization -0.0477601
augmentation part 200.1695918 magnetization -0.0452706
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.378276 electrons x Angstroem
Tr[quadrupol] -14409.102823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004186 eV
added-field ion interaction -37.142108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32135E-01 rms(broyden)= 0.32135E-01
rms(prec ) = 0.36488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
16.6713 3.4065 3.2815 3.2815 2.8623 1.7520 1.4041 1.4041 1.2972 1.1664
1.0511 0.8178 0.8178 0.7267 0.6694 0.5644 0.5107 0.5107 0.4434 0.4434
0.0819 0.0819 0.3753 0.3753 0.1465 0.1465 0.1783 0.1783 0.1754 0.3665
0.3665 0.2031 0.3433 0.2182 0.2520 0.2520 0.2442 0.2874 0.2874 0.3141
0.3058 0.2775 0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.50593101
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400310.25715050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13816505
PAW double counting = 61744.68098092 -60123.00789083
entropy T*S EENTRO = 0.00109402
eigenvalues EBANDS = -2429.35161127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80871024 eV
energy without entropy = -417.80980426 energy(sigma->0) = -417.80907491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6761
total energy-change (2. order) : 0.3718890E-03 (-0.3104359E-05)
number of electron 674.0000009 magnetization -0.0494867
augmentation part 200.1705246 magnetization -0.0466639
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.374949 electrons x Angstroem
Tr[quadrupol] -14409.130983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004113 eV
added-field ion interaction -35.696677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30496E-01 rms(broyden)= 0.30496E-01
rms(prec ) = 0.34777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
17.4292 3.7216 3.7531 3.7531 2.7911 1.7592 1.4381 1.4381 1.3039 1.1572
1.0501 0.8333 0.8333 0.7582 0.6909 0.5199 0.5199 0.5531 0.4552 0.4552
0.0846 0.0846 0.1333 0.1333 0.4283 0.3743 0.3743 0.1770 0.1770 0.1748
0.1813 0.3528 0.3528 0.3423 0.2179 0.2179 0.3213 0.2496 0.2496 0.2846
0.2846 0.2736 0.2894 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.95143547
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400309.33765711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13918318
PAW double counting = 61744.93406989 -60123.26184332
entropy T*S EENTRO = 0.00110255
eigenvalues EBANDS = -2431.71640038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80833835 eV
energy without entropy = -417.80944090 energy(sigma->0) = -417.80870587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5169
total energy-change (2. order) : 0.3289939E-03 (-0.4444871E-06)
number of electron 674.0000009 magnetization 0.0293536
augmentation part 200.1708560 magnetization 0.0321404
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.373392 electrons x Angstroem
Tr[quadrupol] -14409.174050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004079 eV
added-field ion interaction -34.434445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30406E-01 rms(broyden)= 0.30406E-01
rms(prec ) = 0.34590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8091
5.6779 2.9361 2.6565 1.7889 1.7889 1.6080 1.2617 1.2617 1.1593 0.9624
0.8557 0.8557 0.7231 0.7231 0.6633 0.4159 0.4159 0.4961 0.4961 0.3630
0.3630 0.4211 0.1325 0.3513 0.3345 0.3345 0.1711 0.1778 0.1843 0.1843
0.2012 0.2012 0.2160 0.3197 0.2556 0.2877 0.2877 0.2819 0.2837 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.21370154
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400308.92215988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13963685
PAW double counting = 61745.02481508 -60123.35262177
entropy T*S EENTRO = 0.00110089
eigenvalues EBANDS = -2433.39425342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80800935 eV
energy without entropy = -417.80911025 energy(sigma->0) = -417.80837632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13929
total energy-change (2. order) : 0.5653859E-02 (-0.7114777E-03)
number of electron 674.0000009 magnetization 0.0289703
augmentation part 200.1787282 magnetization 0.0378436
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.347675 electrons x Angstroem
Tr[quadrupol] -14408.910801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003536 eV
added-field ion interaction -33.100122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30164E-01 rms(broyden)= 0.30160E-01
rms(prec ) = 0.32801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8517
6.2736 3.8774 2.8710 1.9353 1.6370 1.6370 1.4082 1.2722 1.1795 0.9764
0.8866 0.8866 0.7945 0.7945 0.6995 0.0219 0.5447 0.5447 0.4982 0.3400
0.3400 0.4160 0.4160 0.4219 0.1704 0.1760 0.1760 0.1855 0.2014 0.2072
0.2072 0.3522 0.3296 0.3058 0.3058 0.3139 0.2391 0.2620 0.2511 0.2792
0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.54856744
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400302.00265020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14847202
PAW double counting = 61747.15565225 -60125.49317822
entropy T*S EENTRO = 0.00112393
eigenvalues EBANDS = -2441.64211408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80235550 eV
energy without entropy = -417.80347943 energy(sigma->0) = -417.80273014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7359
total energy-change (2. order) :-0.3381380E-03 (-0.3499623E-05)
number of electron 674.0000009 magnetization 0.0288848
augmentation part 200.1783663 magnetization 0.0382473
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.349574 electrons x Angstroem
Tr[quadrupol] -14408.874076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003575 eV
added-field ion interaction -34.323930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30636E-01 rms(broyden)= 0.30636E-01
rms(prec ) = 0.33315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8550
6.6087 4.1092 2.8368 1.9615 1.6484 1.6484 1.4137 1.3164 1.1627 1.0800
0.8962 0.8962 0.8063 0.8063 0.6962 0.0363 0.0363 0.5429 0.5429 0.4482
0.4482 0.4953 0.4225 0.4069 0.4069 0.3519 0.1754 0.1754 0.1687 0.1851
0.1945 0.2112 0.2112 0.3295 0.3136 0.3136 0.2951 0.2834 0.2387 0.2694
0.2580 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.32472053
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400302.49115067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14801691
PAW double counting = 61747.08969171 -60125.42729413
entropy T*S EENTRO = 0.00112130
eigenvalues EBANDS = -2439.92957064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80269363 eV
energy without entropy = -417.80381493 energy(sigma->0) = -417.80306740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5706
total energy-change (2. order) :-0.5285229E-04 (-0.3246224E-06)
number of electron 674.0000009 magnetization 0.0277936
augmentation part 200.1783675 magnetization 0.0371943
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.349605 electrons x Angstroem
Tr[quadrupol] -14408.874224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003576 eV
added-field ion interaction -34.326933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30628E-01 rms(broyden)= 0.30628E-01
rms(prec ) = 0.33309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
6.5663 4.1612 2.8806 2.0312 1.6448 1.6448 1.3713 1.3187 1.1553 1.1553
0.8789 0.8789 0.7910 0.7910 0.0270 0.1518 0.1518 0.5825 0.5825 0.5853
0.4399 0.4399 0.4941 0.4228 0.4119 0.4119 0.3528 0.1687 0.1757 0.1757
0.1855 0.2063 0.2063 0.2044 0.3323 0.3142 0.3142 0.2963 0.2394 0.2834
0.2727 0.2560 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.32171660
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400302.49600616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14796398
PAW double counting = 61747.09252330 -60125.43011290
entropy T*S EENTRO = 0.00112177
eigenvalues EBANDS = -2439.92172443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80274649 eV
energy without entropy = -417.80386826 energy(sigma->0) = -417.80312041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4067
total energy-change (2. order) :-0.9586933E-05 (-0.1308030E-06)
number of electron 674.0000009 magnetization 0.0277936
augmentation part 200.1783675 magnetization 0.0371943
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.349555 electrons x Angstroem
Tr[quadrupol] -14408.872956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003575 eV
added-field ion interaction -34.322031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.32661957
Ewald energy TEWEN = 350327.53113805
-Hartree energ DENC = -400302.45279705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14793519
PAW double counting = 61747.08500351 -60125.42255520
entropy T*S EENTRO = 0.00112083
eigenvalues EBANDS = -2439.96985428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80275607 eV
energy without entropy = -417.80387691 energy(sigma->0) = -417.80312968
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.6888 2 -73.6839 3 -73.6969 4 -73.6774 5 -73.6940
6 -73.6684 7 -73.6867 8 -73.6900 9 -73.6679 10 -73.6825
11 -73.6798 12 -73.6847 13 -73.6705 14 -73.6742 15 -73.6848
16 -73.6747 17 -74.2014 18 -74.2002 19 -74.2095 20 -74.1972
21 -74.1966 22 -74.2019 23 -74.1984 24 -74.1826 25 -74.2046
26 -74.2115 27 -74.1924 28 -74.1825 29 -74.2149 30 -74.2037
31 -74.1742 32 -74.2111 33 -74.2128 34 -74.1798 35 -74.2223
36 -74.1994 37 -74.1836 38 -74.1970 39 -74.1954 40 -74.1907
41 -74.1995 42 -74.2126 43 -74.2104 44 -74.1935 45 -74.1926
46 -74.2010 47 -74.2002 48 -74.1875 49 -73.8382 50 -73.6519
51 -73.8551 52 -73.6643 53 -73.6897 54 -73.7038 55 -73.6918
56 -73.7104 57 -73.6639 58 -73.6841 59 -73.6959 60 -73.6931
61 -73.7187 62 -73.6751 63 -73.7189 64 -73.7104 65 -40.8557
66 -40.8629 67 -39.8588 68 -40.1555 69 -77.5014 70 -76.7549
71 -76.9265 72 -77.0036 73 -95.2342
E-fermi : -0.0380 XC(G=0): -5.1279 alpha+bet : -5.4347
Fermi energy: -0.0379844373
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8258 1.00000
2 -22.0285 1.00000
3 -21.3781 1.00000
4 -21.1476 1.00000
5 -10.8536 1.00000
6 -9.7682 1.00000
7 -9.6250 1.00000
8 -9.0129 1.00000
9 -8.2716 1.00000
10 -7.7965 1.00000
11 -7.7889 1.00000
12 -7.7856 1.00000
13 -7.7831 1.00000
14 -7.7801 1.00000
15 -7.7756 1.00000
16 -7.5194 1.00000
17 -7.1638 1.00000
18 -7.1058 1.00000
19 -6.9954 1.00000
20 -6.9847 1.00000
21 -6.8589 1.00000
22 -6.8580 1.00000
23 -6.8527 1.00000
24 -6.7218 1.00000
25 -6.7187 1.00000
26 -6.7139 1.00000
27 -6.7106 1.00000
28 -6.7086 1.00000
29 -6.7023 1.00000
30 -6.6949 1.00000
31 -6.6927 1.00000
32 -6.6912 1.00000
33 -6.5299 1.00000
34 -6.2536 1.00000
35 -6.2487 1.00000
36 -6.2446 1.00000
37 -5.9665 1.00000
38 -5.9590 1.00000
39 -5.9538 1.00000
40 -5.9518 1.00000
41 -5.9496 1.00000
42 -5.9457 1.00000
43 -5.9452 1.00000
44 -5.9443 1.00000
45 -5.9404 1.00000
46 -5.9368 1.00000
47 -5.9359 1.00000
48 -5.9341 1.00000
49 -5.9326 1.00000
50 -5.9299 1.00000
51 -5.9291 1.00000
52 -5.8553 1.00000
53 -5.8507 1.00000
54 -5.8498 1.00000
55 -5.7935 1.00000
56 -5.7888 1.00000
57 -5.7809 1.00000
58 -5.7744 1.00000
59 -5.7739 1.00000
60 -5.7694 1.00000
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spin component 2
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334 -0.1459 1.00463
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340 -0.0111 0.10977
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k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
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3 -21.3610 1.00000
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315 -0.3751 1.00000
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331 -0.2136 1.00000
332 -0.2077 1.00001
333 -0.2050 1.00001
334 -0.2023 1.00002
335 -0.1998 1.00002
336 -0.1971 1.00003
337 -0.1923 1.00006
338 -0.1866 1.00011
339 -0.1770 1.00030
340 -0.1704 1.00058
341 -0.1622 1.00124
342 -0.1511 1.00314
343 -0.0654 0.89566
344 0.0723 -0.00390
345 0.0743 -0.00334
346 0.0821 -0.00178
347 0.0855 -0.00133
348 0.0890 -0.00097
349 0.1061 -0.00018
350 0.1293 -0.00001
351 0.1346 -0.00001
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376 1.7468 0.00000
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379 2.7072 0.00000
380 2.7510 0.00000
381 2.8282 0.00000
382 2.8724 0.00000
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384 3.2664 0.00000
385 3.2711 0.00000
386 3.2735 0.00000
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399 4.6073 0.00000
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405 4.9135 0.00000
406 4.9218 0.00000
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448 7.9638 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.623 -0.000 -0.001 -0.012 0.000 -6.722 -0.000 -0.001
-0.000 -6.506 -0.000 0.001 -0.011 -0.000 -6.608 -0.000
-0.001 -0.000 -6.498 -0.000 0.001 -0.001 -0.000 -6.600
-0.012 0.001 -0.000 -6.507 0.000 -0.011 0.001 -0.000
0.000 -0.011 0.001 0.000 -6.624 0.000 -0.011 0.001
-6.722 -0.000 -0.001 -0.011 0.000 -6.805 -0.000 -0.001
-0.000 -6.608 -0.000 0.001 -0.011 -0.000 -6.694 -0.000
-0.001 -0.000 -6.600 -0.000 0.001 -0.001 -0.000 -6.686
-0.011 0.001 -0.000 -6.609 0.000 -0.011 0.001 -0.000
0.000 -0.011 0.001 0.000 -6.722 0.000 -0.011 0.001
-0.000 0.000 -0.036 0.000 0.000 -0.000 0.000 -0.036
-0.000 0.000 -0.054 0.000 0.001 -0.000 0.000 -0.053
-0.000 -0.002 -0.000 0.000 0.001 -0.000 -0.001 -0.000
0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000
0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.624 -0.000 -0.001 -0.012 0.000 -6.722 -0.000 -0.001
-0.000 -6.506 -0.000 0.001 -0.011 -0.000 -6.608 -0.000
-0.001 -0.000 -6.498 -0.000 0.001 -0.001 -0.000 -6.600
-0.012 0.001 -0.000 -6.508 0.000 -0.011 0.001 -0.000
0.000 -0.011 0.001 0.000 -6.624 0.000 -0.011 0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.62553
E6 (eV) : -19.8886
E8 (eV) : -17.7369
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 386037.11387385243.80597************ -288.28703 117.89840 161.14476
Hartree396215.10930395573.11901************ -150.68511 101.40795 170.56249
E(xc) -2990.05319 -2990.61145 -3010.03286 -0.53201 0.06215 -0.14509
Local ************************800320.29084 416.24973 -214.32025 -332.52880
n-local 306.04890 306.64975 239.78586 -0.80076 -0.66298 -0.43297
augment 3335.52571 3335.77954 3452.12300 0.88304 -0.62710 -0.10831
Kinetic 9846.03868 9850.45530 10183.82571 23.09588 -4.49144 1.50122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60165 -39.53484 -26.58794 0.00873 -0.01127 -0.03670
-------------------------------------------------------------------------------------
Total -67.68299 -67.20020 -4.74573 -0.06754 -0.74455 -0.04342
in kB -35.06365 -34.81353 -2.45856 -0.03499 -0.38572 -0.02249
external pressure = -24.11 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.437E+02 0.940E+01 -.308E+03 0.514E+02 -.103E+02 0.309E+03 -.773E+01 0.772E+00 -.540E+00 -.195E-01 -.272E-02 -.874E-01
0.328E+02 -.884E+02 -.313E+03 -.344E+02 0.958E+02 0.313E+03 0.156E+01 -.774E+01 -.222E+00 -.152E-01 0.285E-02 -.609E-01
-.892E+00 0.335E+02 -.175E+04 -.381E+02 -.356E+02 0.176E+04 0.390E+02 0.129E+01 -.924E+01 -.303E-01 0.104E-01 -.826E+00
0.155E+03 0.424E+02 -.187E+04 -.183E+03 -.752E+02 0.188E+04 0.288E+02 0.331E+02 -.398E+01 -.987E-01 -.866E-02 -.392E+00
-.309E+03 0.351E+02 -.145E+04 0.357E+03 -.361E+02 0.144E+04 -.487E+02 0.106E+01 0.101E+02 0.582E+00 -.728E-03 -.272E+00
0.154E+03 -.247E+03 -.147E+04 -.182E+03 0.290E+03 0.147E+04 0.274E+02 -.428E+02 0.607E+00 -.323E+00 0.517E+00 -.140E+00
0.795E+02 0.210E+03 -.153E+04 -.831E+02 -.217E+03 0.153E+04 0.410E+01 0.616E+01 -.260E+01 -.816E-01 -.119E+00 -.101E+00
-----------------------------------------------------------------------------------------------
-.354E+02 0.783E+01 0.175E+02 0.256E-12 0.313E-12 0.348E-10 0.354E+02 -.823E+01 -.420E+01 -.564E-02 0.391E+00 -.133E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04622 6.38561 29.04921 0.002680 0.000306 0.006567
9.66183 8.78369 29.04541 0.002781 -0.000737 0.009105
8.27798 6.38652 29.05058 -0.000592 -0.002439 -0.005573
6.89037 8.78606 29.04243 0.000392 0.003488 0.002904
12.43424 3.98327 0.00414 0.000603 0.001808 0.013707
11.04771 1.58522 29.04880 0.004056 0.000190 0.000845
9.66300 3.98349 29.04538 0.000916 -0.001290 0.004357
2.73370 1.58617 0.00534 -0.000654 -0.003080 0.017196
15.20429 8.78721 29.04384 -0.001980 -0.002910 -0.001544
13.81732 6.38463 29.05148 0.003767 0.000188 0.007258
12.43341 8.78471 29.04498 -0.000011 -0.000033 0.006879
5.50447 6.38609 29.04989 -0.004884 -0.002469 -0.004956
8.27793 1.58243 29.04767 -0.004192 -0.001720 0.002554
6.89040 3.98314 29.04838 -0.001412 -0.002348 0.000547
5.50273 1.58244 0.00248 0.005301 0.000257 0.012004
4.11650 3.98300 0.00247 0.002026 0.000154 0.018642
12.43317 7.18050 2.29232 0.007056 0.003764 -0.007886
11.05005 4.78245 2.29320 0.007536 0.000452 -0.006094
9.66396 7.18223 2.29823 0.000193 -0.000585 -0.016372
13.82436 4.77891 2.30883 -0.000377 0.007725 -0.009568
11.04700 9.58216 2.29287 0.005543 0.002472 -0.004936
4.12131 2.38733 2.31540 0.001008 -0.002201 -0.010256
8.28051 9.58462 2.28975 -0.001160 0.006906 -0.004974
12.44752 2.38791 2.30815 0.004582 0.005851 -0.001525
8.27838 4.78087 2.28692 -0.004987 0.003222 -0.013986
6.89269 7.18414 2.28788 -0.003586 0.002301 -0.019170
5.50363 4.78045 2.29433 0.007215 0.006509 -0.010651
15.20451 7.17974 2.28720 0.005328 0.002729 -0.013897
9.66621 2.38273 2.29350 0.000947 0.002994 -0.010681
13.81978 9.58565 2.29163 0.000241 -0.001571 -0.009090
6.88530 2.38304 2.29293 0.001081 0.007583 -0.006056
16.59501 9.58963 2.28577 0.001546 -0.002577 -0.009162
5.49606 3.18391 4.56760 0.004377 0.002011 0.008514
4.12210 5.57982 4.55992 -0.002708 0.013241 0.019241
2.75194 3.18879 4.60219 -0.001917 0.001441 0.013038
12.43167 5.57795 4.55532 0.007203 0.004933 0.019405
6.89186 0.78172 4.55303 0.004672 0.001979 0.004653
11.05182 7.97962 4.55165 0.002029 0.004816 0.012662
4.11792 0.77399 4.55838 0.005208 0.014251 0.020752
13.82415 7.98533 4.54190 0.000293 0.007539 0.009638
9.66455 5.57291 4.55473 0.003059 0.011490 -0.005451
8.28191 3.17079 4.53745 0.000403 0.012403 0.002213
6.89899 5.58746 4.53541 -0.001758 0.006189 -0.002551
11.05775 3.17479 4.55176 0.000809 0.005746 0.007737
8.27566 7.98440 4.54831 0.003692 0.001784 -0.000736
1.35279 0.78526 4.55302 -0.002696 0.006831 0.010054
5.50333 7.99444 4.53100 0.009171 -0.002943 0.008178
9.66745 0.78177 4.55363 -0.001394 0.007538 0.005142
6.89910 3.97223 6.78163 -0.021354 0.022596 -0.020669
5.50389 1.55696 6.85412 0.008355 0.019874 -0.014362
4.09774 3.99392 6.92301 -0.006105 -0.014615 -0.065684
8.28220 1.56569 6.86292 -0.009367 0.029956 -0.022788
5.51744 6.41117 6.81185 -0.000652 -0.006468 -0.007102
15.20803 8.78301 6.85409 0.000095 0.010041 -0.030378
13.80541 6.39889 6.83836 0.008415 0.005817 -0.004577
12.43423 8.77544 6.85479 0.004473 0.019927 -0.020273
2.73115 1.56320 6.86820 -0.011802 -0.001358 -0.004126
12.41837 3.97720 6.86547 -0.016381 0.014840 -0.004654
11.05058 1.57333 6.85932 -0.005283 0.011663 -0.013482
9.67531 3.97383 6.85330 -0.014383 0.012433 -0.032518
9.66421 8.77286 6.85765 -0.000017 0.007521 -0.017002
8.29298 6.38592 6.85822 -0.010588 0.005359 -0.052075
6.89625 8.77979 6.85133 -0.002364 0.007719 -0.030643
11.04757 6.37673 6.85946 -0.008820 0.013183 -0.018373
7.71285 3.51774 9.28815 -0.114517 0.255468 -0.168236
7.60542 5.07829 9.14365 0.324107 0.352222 -0.170145
5.32381 4.38984 9.31683 -0.037927 -0.085311 0.020455
4.16829 5.43401 9.27454 -0.060699 -0.412381 -0.084711
7.08465 4.27766 9.34558 -0.100175 -0.800569 0.367990
4.33668 4.45950 9.24918 -0.053367 0.264362 -0.000855
8.73796 4.29085 11.68819 -0.155623 0.038370 0.238037
6.58243 5.51420 11.96721 -0.182036 0.451490 0.159566
7.31702 4.27710 11.99286 0.394610 -0.356327 -0.072074
-----------------------------------------------------------------------------------
total drift: -0.008150 -0.012539 0.008132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4282850083 eV
energy without entropy= -455.4294058409 energy(sigma->0) = -455.42865862
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.201 7.790
2 0.375 0.214 7.202 7.790
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.790
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.202 7.790
8 0.375 0.214 7.201 7.790
9 0.374 0.213 7.204 7.791
10 0.375 0.213 7.202 7.790
11 0.375 0.213 7.202 7.790
12 0.375 0.214 7.202 7.790
13 0.375 0.213 7.203 7.791
14 0.375 0.213 7.202 7.790
15 0.375 0.214 7.201 7.790
16 0.376 0.213 7.201 7.790
17 0.365 0.273 7.196 7.834
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.196 7.834
20 0.365 0.272 7.197 7.834
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.835
23 0.365 0.273 7.196 7.834
24 0.365 0.272 7.199 7.835
25 0.365 0.273 7.196 7.835
26 0.366 0.274 7.196 7.835
27 0.365 0.273 7.197 7.835
28 0.365 0.272 7.199 7.835
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.195 7.832
31 0.364 0.272 7.199 7.835
32 0.365 0.273 7.195 7.833
33 0.366 0.275 7.193 7.834
34 0.365 0.272 7.199 7.835
35 0.365 0.274 7.190 7.829
36 0.365 0.272 7.198 7.835
37 0.365 0.271 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.272 7.198 7.836
41 0.365 0.271 7.198 7.834
42 0.367 0.274 7.195 7.836
43 0.367 0.275 7.197 7.838
44 0.365 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.365 0.273 7.198 7.836
47 0.366 0.273 7.198 7.838
48 0.365 0.272 7.198 7.836
49 0.368 0.227 7.205 7.800
50 0.374 0.212 7.210 7.796
51 0.352 0.223 7.185 7.760
52 0.375 0.215 7.206 7.796
53 0.377 0.217 7.215 7.809
54 0.376 0.216 7.200 7.792
55 0.378 0.217 7.208 7.803
56 0.376 0.216 7.199 7.792
57 0.374 0.212 7.206 7.792
58 0.375 0.214 7.205 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.206 7.799
61 0.377 0.217 7.199 7.792
62 0.378 0.217 7.209 7.804
63 0.377 0.217 7.199 7.792
64 0.377 0.216 7.200 7.793
65 1.146 0.615 0.344 2.106
66 1.161 0.642 0.355 2.159
67 1.152 0.683 0.344 2.179
68 1.157 0.610 0.341 2.108
69 0.147 0.642 0.000 0.789
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.780
72 0.155 0.626 0.000 0.781
73 0.522 0.701 0.113 1.336
--------------------------------------------------
tot 29.42 21.39 462.28 513.09
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.001 -0.001
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.001 -0.001
13 -0.000 0.000 -0.001 -0.001
14 0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.001 -0.001
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.001 -0.001
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 0.000 0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.001 -0.001
23 -0.000 0.000 -0.001 -0.001
24 0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.001 -0.001
26 0.000 0.000 -0.001 -0.001
27 -0.000 0.000 -0.001 -0.001
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.001 -0.001
32 0.000 0.000 0.000 0.000
33 0.000 0.000 -0.001 -0.001
34 0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 0.000 0.000 0.000 0.000
37 -0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.001 -0.001
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.001 -0.001
43 0.000 0.000 -0.001 -0.001
44 0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.001 -0.001
46 0.000 0.000 0.001 0.001
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.004 -0.005
50 -0.000 0.000 -0.001 -0.001
51 0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.001 -0.001
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 0.000 0.000
58 0.000 0.000 -0.000 -0.000
59 -0.000 -0.000 -0.000 -0.000
60 -0.000 0.000 -0.001 -0.001
61 0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.001 -0.001
63 0.000 0.000 0.000 0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 -0.000
66 0.000 -0.000 -0.000 -0.000
67 0.000 0.000 -0.000 0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 -0.000 0.000
73 0.000 0.000 0.000 0.001
--------------------------------------------------
tot 0.00 0.00 -0.03 -0.03
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 15031.063
User time (sec): 12067.516
System time (sec): 2963.548
Elapsed time (sec): 15058.941
Maximum memory used (kb): 218876.
Average memory used (kb): N/A
Minor page faults: 438165
Major page faults: 9
Voluntary context switches: 5897