./iterations/neb0_image01_iter53_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 2024.09.22 11:11:01
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 11 2.77 4 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 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 2 2.77 12 2.77 6 2.77 3 2.77 8 2.77 9 2.77 32 2.80 26 2.80
23 2.80
5 0.914 0.415 0.000- 16 2.77 8 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 5 2.77 13 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 2.79 29 2.80
18 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 12 2.77 4 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 5 2.77 1 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 2 2.77 15 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 10 2.77 3 2.77 14 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- 15 2.77 13 2.77 7 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 2.79 20 2.80
22 2.81
17 0.747 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 19 2.77 25 2.77 24 2.77 44 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 2.77 17 2.77 21 2.77 18 2.77 41 2.77 26 2.77 23 2.77
25 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.080- 24 2.76 34 2.76 36 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 19 2.77 38 2.77 31 2.77 37 2.77 30 2.77 17 2.77 39 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 31 2.76 27 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- 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 26 2.77 39 2.77 46 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.080- 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 27 2.77 41 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.78 25 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 2.79 14 2.80 12 2.80
28 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 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 48 2.77 18 2.77 25 2.77 44 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 21 2.77 29 2.77 31 2.77 48 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 2.79 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 26 2.78 24 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.73 35 2.74 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
31 2.79 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 53 2.77 27 2.77 40 2.78 36 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.85
35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79
57 2.79 20 2.79 51 2.80 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 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 31 2.77 30 2.77 40 2.77 21 2.77 39 2.77 38 2.77 48 2.78
33 2.78 50 2.80 52 2.81 56 2.81
38 0.581 0.831 0.157- 19 2.77 17 2.77 36 2.77 21 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 2.76 38 2.77 23 2.77 37 2.77 21 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 2.77 17 2.77 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 18 2.77 36 2.77 19 2.77 42 2.77 44 2.77 25 2.78 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 2.79 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 2.79 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 0.330 0.832 0.157- 39 2.76 19 2.76 43 2.76 23 2.77 46 2.77 26 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78
35 2.78 63 2.80 59 2.81 57 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78
43 2.78 34 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 2.81
49 0.415 0.414 0.233- 65 2.64 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 50 2.79
62 2.79 53 2.80 51 2.81
50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.82
51 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.79 35 2.80 49 2.81 53 2.81
50 2.82 34 2.85 33 2.86
52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.81 37 2.81
42 2.83
53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.78 62 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 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 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 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.79 35 2.79 58 2.79 46 2.81
39 2.81
58 0.913 0.414 0.237- 60 2.74 51 2.76 64 2.76 59 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 63 2.77 52 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 62 2.78 49 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 2.70 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
45 2.80 43 2.82
63 0.165 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 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 0.516 0.367 0.318- 69 0.98 66 1.57 49 2.64
66 0.424 0.530 0.314- 69 1.00 65 1.57 67 2.42 49 2.70 62 2.70
67 0.251 0.458 0.320- 70 0.99 68 1.55 66 2.42 51 2.71
68 0.093 0.567 0.319- 70 0.98 67 1.55 51 2.75
69 0.421 0.443 0.321- 65 0.98 66 1.00
70 0.157 0.467 0.319- 68 0.98 67 0.99
71 0.567 0.446 0.403-
72 0.308 0.575 0.412-
73 0.440 0.444 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)
0.663635610 0.664954280 0.999890270
0.413894570 0.914717050 0.999745610
0.413916490 0.665062870 0.999917200
0.163771940 0.915000680 0.999626160
0.913927310 0.414769600 0.000200420
0.913752950 0.165029760 0.999885810
0.663991210 0.414766580 0.999749970
0.163836420 0.165110050 0.000269480
0.913568540 0.915099010 0.999646950
0.913620120 0.664831400 0.999972880
0.663819220 0.914809110 0.999726740
0.163715540 0.665014550 0.999867160
0.664081240 0.164673180 0.999833220
0.413907370 0.414695150 0.999813970
0.413739670 0.164692100 0.000132810
0.163700630 0.414689530 0.000168400
0.747362620 0.747736720 0.078907680
0.747516380 0.497980910 0.078965750
0.497529330 0.747904840 0.079102810
0.997904730 0.497630210 0.079547080
0.497297590 0.997836790 0.078943740
0.247313950 0.248534870 0.079824300
0.247643480 0.998141480 0.078834580
0.998286270 0.248626590 0.079519350
0.497620140 0.497761710 0.078656990
0.247397680 0.748180970 0.078669570
0.247356070 0.497790470 0.078948350
0.997328750 0.747706390 0.078683950
0.747671990 0.248064310 0.078944230
0.747159120 0.998251450 0.078878020
0.496795040 0.248070850 0.078929790
0.997253140 0.998763780 0.078639040
0.329689840 0.331633920 0.157303400
0.081018710 0.581131980 0.157005340
0.081947910 0.332098890 0.158576640
0.830665690 0.580895760 0.156887160
0.580648040 0.081391590 0.156783190
0.581135570 0.831001010 0.156729950
0.330906420 0.080587110 0.157018650
0.830865310 0.831674200 0.156353160
0.581420740 0.580312870 0.156777080
0.581722530 0.330166800 0.156169040
0.331075190 0.582011520 0.156011970
0.832017300 0.330556750 0.156747890
0.330419900 0.831667530 0.156536040
0.080990130 0.081866650 0.156811520
0.079836670 0.832752210 0.155902680
0.831104110 0.081446330 0.156765080
0.414695570 0.413949790 0.233371200
0.414964210 0.162244840 0.236043140
0.160824730 0.415971610 0.238424190
0.665168580 0.163124420 0.236254650
0.163392490 0.667882450 0.234393710
0.914052670 0.914914120 0.235942730
0.911588390 0.666684280 0.235466950
0.664233020 0.914064290 0.236029570
0.164623740 0.162933810 0.236648560
0.912580130 0.414347830 0.236520070
0.914571960 0.163922160 0.236218820
0.665564400 0.413897020 0.235849650
0.414559950 0.913860710 0.236156240
0.415185320 0.665363310 0.235892180
0.164527810 0.914602740 0.235854630
0.664166840 0.664251940 0.236207820
0.516383360 0.366878960 0.317891550
0.423770800 0.529667750 0.314072820
0.250764940 0.457739390 0.320367960
0.092979110 0.567261660 0.318707380
0.420620860 0.443260740 0.321133240
0.157450540 0.466602650 0.318777040
0.566528510 0.446086460 0.403251530
0.307620630 0.574519720 0.412052760
0.439566430 0.444194340 0.413431880
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)
0.66363561 0.66495428 0.99989027
0.41389457 0.91471705 0.99974561
0.41391649 0.66506287 0.99991720
0.16377194 0.91500068 0.99962616
0.91392731 0.41476960 0.00020042
0.91375295 0.16502976 0.99988581
0.66399121 0.41476658 0.99974997
0.16383642 0.16511005 0.00026948
0.91356854 0.91509901 0.99964695
0.91362012 0.66483140 0.99997288
0.66381922 0.91480911 0.99972674
0.16371554 0.66501455 0.99986716
0.66408124 0.16467318 0.99983322
0.41390737 0.41469515 0.99981397
0.41373967 0.16469210 0.00013281
0.16370063 0.41468953 0.00016840
0.74736262 0.74773672 0.07890768
0.74751638 0.49798091 0.07896575
0.49752933 0.74790484 0.07910281
0.99790473 0.49763021 0.07954708
0.49729759 0.99783679 0.07894374
0.24731395 0.24853487 0.07982430
0.24764348 0.99814148 0.07883458
0.99828627 0.24862659 0.07951935
0.49762014 0.49776171 0.07865699
0.24739768 0.74818097 0.07866957
0.24735607 0.49779047 0.07894835
0.99732875 0.74770639 0.07868395
0.74767199 0.24806431 0.07894423
0.74715912 0.99825145 0.07887802
0.49679504 0.24807085 0.07892979
0.99725314 0.99876378 0.07863904
0.32968984 0.33163392 0.15730340
0.08101871 0.58113198 0.15700534
0.08194791 0.33209889 0.15857664
0.83066569 0.58089576 0.15688716
0.58064804 0.08139159 0.15678319
0.58113557 0.83100101 0.15672995
0.33090642 0.08058711 0.15701865
0.83086531 0.83167420 0.15635316
0.58142074 0.58031287 0.15677708
0.58172253 0.33016680 0.15616904
0.33107519 0.58201152 0.15601197
0.83201730 0.33055675 0.15674789
0.33041990 0.83166753 0.15653604
0.08099013 0.08186665 0.15681152
0.07983667 0.83275221 0.15590268
0.83110411 0.08144633 0.15676508
0.41469557 0.41394979 0.23337120
0.41496421 0.16224484 0.23604314
0.16082473 0.41597161 0.23842419
0.66516858 0.16312442 0.23625465
0.16339249 0.66788245 0.23439371
0.91405267 0.91491412 0.23594273
0.91158839 0.66668428 0.23546695
0.66423302 0.91406429 0.23602957
0.16462374 0.16293381 0.23664856
0.91258013 0.41434783 0.23652007
0.91457196 0.16392216 0.23621882
0.66556440 0.41389702 0.23584965
0.41455995 0.91386071 0.23615624
0.41518532 0.66536331 0.23589218
0.16452781 0.91460274 0.23585463
0.66416684 0.66425194 0.23620782
0.51638336 0.36687896 0.31789155
0.42377080 0.52966775 0.31407282
0.25076494 0.45773939 0.32036796
0.09297911 0.56726166 0.31870738
0.42062086 0.44326074 0.32113324
0.15745054 0.46660265 0.31877704
0.56652851 0.44608646 0.40325153
0.30762063 0.57451972 0.41205276
0.43956643 0.44419434 0.41343188
position of ions in cartesian coordinates (Angst):
11.04380201 6.38458299 29.04922281
9.65949552 8.78268942 29.04502009
8.27579315 6.38562562 29.05000519
6.88798331 8.78541270 29.04154978
12.43187478 3.98242558 0.00582268
11.04552143 1.58453931 29.04909324
9.66084158 3.98239658 29.04514676
2.73171720 1.58531022 0.00782904
15.20144805 8.78635682 29.04215378
13.81467400 6.38340315 29.05162283
12.43089536 8.78357333 29.04447187
5.50157247 6.38516167 29.04855141
8.27545955 1.58111560 29.04756537
6.88779118 3.98171074 29.04700611
5.50005257 1.58129726 0.00385845
4.11374301 3.98165678 0.00489243
12.43097526 7.17942163 2.29245833
11.04817121 4.78138203 2.29414540
9.66203061 7.18103584 2.29812733
13.82225763 4.77801477 2.31103444
11.04494653 9.58076666 2.29350596
4.11968549 2.38631670 2.31908835
8.27874550 9.58369215 2.29033460
12.44614868 2.38719735 2.31022882
8.27638155 4.77927738 2.28517518
6.89037682 7.18368712 2.28554066
5.50188836 4.77955352 2.29363989
15.20215652 7.17913042 2.28595843
9.66449634 2.38179860 2.29352019
13.81743488 9.58474803 2.29159663
6.88308503 2.38186140 2.29310068
16.59304226 9.58966719 2.28465369
5.49363412 3.18419529 4.57004299
4.11972221 5.57976009 4.56138362
2.74952175 3.18865971 4.60703368
12.42967357 5.57749202 4.55795021
6.88877673 0.78148435 4.55492963
11.04960404 7.97888678 4.55338288
4.11545686 0.77376010 4.56177031
13.82206440 7.98535044 4.54243622
9.66308860 5.57189538 4.55475212
8.27976236 3.17010868 4.53708709
6.89694899 5.58820503 4.53252383
11.05691702 3.17385280 4.55390408
8.27363939 7.98528639 4.54774933
1.35175310 0.78604565 4.55575269
5.50146114 7.99570099 4.52934869
9.66586149 0.78200993 4.55440349
6.89239800 3.97455414 6.77999595
5.50006266 1.55779980 6.85762225
4.08896534 3.99396672 6.92679750
8.27892931 1.56624512 6.86376713
5.51388891 6.41269792 6.80970234
15.20579062 8.78458159 6.85470510
13.80241976 6.40119365 6.84088254
12.43135424 8.77642192 6.85722801
2.72838226 1.56441497 6.87521116
12.41460067 3.97837594 6.87147822
11.04846178 1.57390465 6.86272618
9.67346302 3.97404747 6.85200090
9.66212544 8.77446724 6.86090808
8.29152602 6.38851031 6.85323650
6.89415760 8.78159187 6.85214558
11.04579832 6.37783945 6.86240660
7.75886555 3.52260184 9.23551588
7.63449086 5.08562439 9.12457257
5.31766101 4.39500160 9.30746156
4.17543654 5.44658370 9.25921771
7.12057488 4.25598431 9.32969479
4.33222666 4.48010251 9.26124150
8.75390259 4.28311556 11.71542908
6.59538022 5.51627223 11.97112603
7.33579788 4.26494830 12.01119279
--------------------------------------------------------------------------------------------------------
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 4689 (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) : 0.4215595E+04 (-0.2537998E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14404.936253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010424 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180169
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400686.56204806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14484903
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00202389
eigenvalues EBANDS = 2463.16638251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.59464123 eV
energy without entropy = 4215.59666512 energy(sigma->0) = 4215.59531586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4321986E+04 (-0.3927636E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14404.936253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010424 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180169
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400686.56204806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14484903
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00102807
eigenvalues EBANDS = -1858.82075719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.39150265 eV
energy without entropy = -106.39047458 energy(sigma->0) = -106.39115996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3210688E+03 (-0.3000286E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14404.936253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010424 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180169
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400686.56204806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14484903
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00982950
eigenvalues EBANDS = -2179.90041930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.46030718 eV
energy without entropy = -427.47013669 energy(sigma->0) = -427.46358369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.8450191E+01 (-0.8351731E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14404.936253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010424 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180169
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400686.56204806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14484903
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01175136
eigenvalues EBANDS = -2188.35253226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.91049829 eV
energy without entropy = -435.92224965 energy(sigma->0) = -435.91441541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2947933E+00 (-0.2939941E+00)
number of electron 674.0000008 magnetization 69.8727758
augmentation part 188.3591099 magnetization 53.6362435
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14404.936253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99209E+01 rms(broyden)= 0.99205E+01
rms(prec ) = 0.99964E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180169
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400686.56204806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14484903
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01190304
eigenvalues EBANDS = -2188.64747728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.20529162 eV
energy without entropy = -436.21719466 energy(sigma->0) = -436.20925930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9710
total energy-change (2. order) : 0.4727055E+02 (-0.1104708E+02)
number of electron 674.0000009 magnetization 67.0785647
augmentation part 199.3840797 magnetization 50.5853710
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.800117 electrons x Angstroem
Tr[quadrupol] -14392.229467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018729 eV
added-field ion interaction 37.946453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71769E+01 rms(broyden)= 0.71762E+01
rms(prec ) = 0.76747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.57994937
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -399831.01820881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62656357
PAW double counting = 52049.48126459 -50341.22948258
entropy T*S EENTRO = 0.01806584
eigenvalues EBANDS = -2949.74665309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93474485 eV
energy without entropy = -388.95281069 energy(sigma->0) = -388.94076680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.3916004E+03 (-0.4164930E+02)
number of electron 674.0000008 magnetization 65.5063681
augmentation part 181.9892793 magnetization 47.7251556
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.274999 electrons x Angstroem
Tr[quadrupol] -14404.337528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.151942 eV
added-field ion interaction -241.432236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14616E+02 rms(broyden)= 0.14616E+02
rms(prec ) = 0.19601E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6135
1.0745 0.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1111.06804786
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400684.04836983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.98221183
PAW double counting = 56001.70728148 -54326.83017383
entropy T*S EENTRO = -0.00401581
eigenvalues EBANDS = -2166.76386786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.53512991 eV
energy without entropy = -780.53111410 energy(sigma->0) = -780.53379131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10058
total energy-change (2. order) : 0.2838600E+03 (-0.1116458E+02)
number of electron 674.0000008 magnetization 62.7283137
augmentation part 196.1147566 magnetization 50.3447264
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.434684 electrons x Angstroem
Tr[quadrupol] -14407.531261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.173416 eV
added-field ion interaction 93.675120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90688E+01 rms(broyden)= 0.90685E+01
rms(prec ) = 0.10271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
1.4048 0.3290 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.15393006
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400402.58302848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10475127
PAW double counting = 57940.25574726 -56289.78119243
entropy T*S EENTRO = -0.02350301
eigenvalues EBANDS = -2476.15557331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.67511239 eV
energy without entropy = -496.65160938 energy(sigma->0) = -496.66727805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.8262940E+02 (-0.6662417E+01)
number of electron 674.0000009 magnetization 60.3269313
augmentation part 200.7997205 magnetization 48.5422694
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.242501 electrons x Angstroem
Tr[quadrupol] -14385.512319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001720 eV
added-field ion interaction -10.777348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55485E+01 rms(broyden)= 0.55483E+01
rms(prec ) = 0.72966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
1.6944 0.6320 0.3824 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.87315727
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -399784.65661315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.43791667
PAW double counting = 60630.36899912 -59008.97044329
entropy T*S EENTRO = -0.00870727
eigenvalues EBANDS = -2882.44378065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04571505 eV
energy without entropy = -414.03700778 energy(sigma->0) = -414.04281263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) : 0.1712642E+02 (-0.4103346E+01)
number of electron 674.0000009 magnetization 58.5865959
augmentation part 199.9334025 magnetization 43.8564838
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.402125 electrons x Angstroem
Tr[quadrupol] -14411.076589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.168809 eV
added-field ion interaction -92.422397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43078E+01 rms(broyden)= 0.43072E+01
rms(prec ) = 0.61897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
1.8411 0.6224 0.5091 0.3691 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1261.06101985
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400432.94665658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.16893727
PAW double counting = 61114.33284246 -59485.92634256
entropy T*S EENTRO = -0.02563863
eigenvalues EBANDS = -2142.93720871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.91929066 eV
energy without entropy = -396.89365203 energy(sigma->0) = -396.91074445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10330
total energy-change (2. order) : 0.4132885E+01 (-0.2488486E+01)
number of electron 674.0000009 magnetization 56.8891163
augmentation part 199.2993332 magnetization 40.9619556
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.672654 electrons x Angstroem
Tr[quadrupol] -14424.183153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013237 eV
added-field ion interaction -27.887479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46950E+01 rms(broyden)= 0.46947E+01
rms(prec ) = 0.59606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
2.1358 0.7245 0.4298 0.4298 0.1276 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.75150941
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400662.48776249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68739208
PAW double counting = 61584.78020430 -59957.96786484
entropy T*S EENTRO = -0.00866649
eigenvalues EBANDS = -1974.89497386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.78640565 eV
energy without entropy = -392.77773916 energy(sigma->0) = -392.78351682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9962
total energy-change (2. order) : 0.1631087E+02 (-0.7757730E+00)
number of electron 674.0000009 magnetization 55.8940560
augmentation part 200.3950644 magnetization 39.7516066
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.005043 electrons x Angstroem
Tr[quadrupol] -14416.200961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.224135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29986E+01 rms(broyden)= 0.29977E+01
rms(prec ) = 0.38182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
2.0731 0.6131 0.6131 0.3889 0.3889 0.1266 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42808992
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400470.88285262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99470866
PAW double counting = 62305.00890804 -60687.23742706
entropy T*S EENTRO = 0.01062568
eigenvalues EBANDS = -2168.15134227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.47553339 eV
energy without entropy = -376.48615908 energy(sigma->0) = -376.47907529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.6132770E+00 (-0.3328704E+00)
number of electron 674.0000009 magnetization 55.2633957
augmentation part 200.8220833 magnetization 39.2384686
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.213973 electrons x Angstroem
Tr[quadrupol] -14411.016446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001339 eV
added-field ion interaction 6.955849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24522E+01 rms(broyden)= 0.24521E+01
rms(prec ) = 0.31784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
2.0897 0.5831 0.4836 0.4836 0.4056 0.4056 0.1269 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60673498
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400352.27882983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.38608826
PAW double counting = 62134.96568351 -60516.27821017
entropy T*S EENTRO = 0.00014337
eigenvalues EBANDS = -2292.61762274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.86225636 eV
energy without entropy = -375.86239973 energy(sigma->0) = -375.86230415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10130
total energy-change (2. order) : 0.1439780E+01 (-0.1362912E+00)
number of electron 674.0000009 magnetization 53.8636490
augmentation part 200.9076434 magnetization 38.1497560
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.246424 electrons x Angstroem
Tr[quadrupol] -14408.253270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001777 eV
added-field ion interaction 9.481217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16481E+01 rms(broyden)= 0.16480E+01
rms(prec ) = 0.20015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6188
2.1321 0.7144 0.7144 0.6093 0.4197 0.4197 0.1268 0.2399 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.13166640
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400291.24182106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.83103280
PAW double counting = 62147.54678321 -60529.04822426
entropy T*S EENTRO = -0.01370791
eigenvalues EBANDS = -2352.98196224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42247680 eV
energy without entropy = -374.40876889 energy(sigma->0) = -374.41790749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10470
total energy-change (2. order) :-0.2581201E+01 (-0.1290323E+00)
number of electron 674.0000009 magnetization 52.0762156
augmentation part 201.0398757 magnetization 36.3029890
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.343743 electrons x Angstroem
Tr[quadrupol] -14402.340310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003457 eV
added-field ion interaction 10.148813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12052E+01 rms(broyden)= 0.12051E+01
rms(prec ) = 0.13032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6249
2.1087 0.8783 0.8783 0.5468 0.5468 0.3637 0.3637 0.1268 0.2379 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.79758153
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400182.37997801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.84714135
PAW double counting = 62226.86122321 -60609.23453223
entropy T*S EENTRO = -0.00722862
eigenvalues EBANDS = -2461.24164147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.00367798 eV
energy without entropy = -376.99644936 energy(sigma->0) = -377.00126844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.5098348E+01 (-0.1113537E+00)
number of electron 674.0000009 magnetization 49.2511386
augmentation part 201.0273759 magnetization 33.8387820
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.448976 electrons x Angstroem
Tr[quadrupol] -14400.543659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005897 eV
added-field ion interaction 26.651489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13270E+01 rms(broyden)= 0.13270E+01
rms(prec ) = 0.15889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
1.9589 1.1187 1.1187 0.6561 0.6561 0.3678 0.3678 0.3549 0.1268 0.2486
0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.29781670
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400142.28549933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.89866137
PAW double counting = 62177.82905420 -60558.89813607
entropy T*S EENTRO = -0.01185320
eigenvalues EBANDS = -2521.28582569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10202577 eV
energy without entropy = -382.09017257 energy(sigma->0) = -382.09807470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11260
total energy-change (2. order) :-0.5291190E+01 (-0.1950275E+00)
number of electron 674.0000009 magnetization 46.8579090
augmentation part 200.6469728 magnetization 32.0408240
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.576347 electrons x Angstroem
Tr[quadrupol] -14400.915366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009718 eV
added-field ion interaction 39.371147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10024E+01 rms(broyden)= 0.10023E+01
rms(prec ) = 0.11123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6702
1.8019 1.8019 0.9746 0.6823 0.6823 0.5774 0.3660 0.3660 0.1268 0.2538
0.2260 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.01365490
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400157.97474444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.78232401
PAW double counting = 62051.70951352 -60429.67372103
entropy T*S EENTRO = -0.00335740
eigenvalues EBANDS = -2523.60064177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.39321596 eV
energy without entropy = -387.38985856 energy(sigma->0) = -387.39209682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10638
total energy-change (2. order) :-0.3627826E+01 (-0.9372082E-01)
number of electron 674.0000009 magnetization 44.7231775
augmentation part 200.4943573 magnetization 30.3038985
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.696808 electrons x Angstroem
Tr[quadrupol] -14400.956126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014205 eV
added-field ion interaction 51.758063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68630E+00 rms(broyden)= 0.68627E+00
rms(prec ) = 0.72554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
1.9623 1.9623 0.6664 0.6664 0.8611 0.7036 0.3804 0.3804 0.3737 0.1268
0.2404 0.2404 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.39608332
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400157.38241551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.26696327
PAW double counting = 62035.16239871 -60412.21022958
entropy T*S EENTRO = -0.00978210
eigenvalues EBANDS = -2538.59781581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02104146 eV
energy without entropy = -391.01125936 energy(sigma->0) = -391.01778076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.3110002E+01 (-0.4956452E-01)
number of electron 674.0000009 magnetization 41.5736819
augmentation part 200.4882641 magnetization 27.7887712
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.766799 electrons x Angstroem
Tr[quadrupol] -14400.023223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017202 eV
added-field ion interaction 54.669050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65565E+00 rms(broyden)= 0.65564E+00
rms(prec ) = 0.72821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
2.1289 2.1289 0.8629 0.8629 0.6988 0.6988 0.6654 0.3833 0.3833 0.1268
0.3160 0.2464 0.2269 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.30407411
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400139.63188349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.01059072
PAW double counting = 62064.87597084 -60442.23325833
entropy T*S EENTRO = -0.01367617
eigenvalues EBANDS = -2559.79661769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.13104376 eV
energy without entropy = -394.11736759 energy(sigma->0) = -394.12648503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11500
total energy-change (2. order) :-0.3633303E+01 (-0.1002049E+00)
number of electron 674.0000009 magnetization 38.1673451
augmentation part 200.4944430 magnetization 25.4642579
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.788789 electrons x Angstroem
Tr[quadrupol] -14399.428925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018202 eV
added-field ion interaction 56.236801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71890E+00 rms(broyden)= 0.71889E+00
rms(prec ) = 0.84188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7299
2.2919 2.2919 1.0590 1.0590 0.6869 0.6869 0.6332 0.3750 0.3750 0.4140
0.1268 0.2974 0.2427 0.2258 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.87082407
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400125.53962127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.52008481
PAW double counting = 62061.44572151 -60439.02606189
entropy T*S EENTRO = -0.01740686
eigenvalues EBANDS = -2576.37164364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.76434700 eV
energy without entropy = -397.74694014 energy(sigma->0) = -397.75854472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11959
total energy-change (2. order) :-0.3041635E+01 (-0.1117589E+00)
number of electron 674.0000009 magnetization 35.0159538
augmentation part 200.4271424 magnetization 23.6555108
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.793964 electrons x Angstroem
Tr[quadrupol] -14399.353099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018442 eV
added-field ion interaction 49.499086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69064E+00 rms(broyden)= 0.69063E+00
rms(prec ) = 0.79700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7537
2.4919 2.4919 1.2249 1.2249 0.6681 0.6681 0.6070 0.6070 0.3758 0.3758
0.1268 0.3232 0.1827 0.2375 0.2375 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.13286947
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400130.35485436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.42341146
PAW double counting = 62024.25208421 -60401.70224940
entropy T*S EENTRO = -0.01731060
eigenvalues EBANDS = -2565.89368877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.80598174 eV
energy without entropy = -400.78867114 energy(sigma->0) = -400.80021154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.2706393E+01 (-0.8540760E-01)
number of electron 674.0000009 magnetization 29.3852994
augmentation part 200.3314607 magnetization 19.1815244
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.728973 electrons x Angstroem
Tr[quadrupol] -14400.005114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015546 eV
added-field ion interaction 43.272302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59241E+00 rms(broyden)= 0.59240E+00
rms(prec ) = 0.68062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8276
3.7325 2.4139 1.3779 1.3779 0.6719 0.6719 0.6843 0.6843 0.3780 0.3780
0.4211 0.1268 0.2969 0.2455 0.2267 0.1827 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.90898137
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400146.02834026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.37723496
PAW double counting = 61957.04013864 -60334.09179949
entropy T*S EENTRO = -0.01580833
eigenvalues EBANDS = -2545.05653777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.51237463 eV
energy without entropy = -403.49656630 energy(sigma->0) = -403.50710519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12905
total energy-change (2. order) :-0.4145069E+01 (-0.1923367E+00)
number of electron 674.0000009 magnetization 26.1541756
augmentation part 200.1180193 magnetization 18.1993349
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.521030 electrons x Angstroem
Tr[quadrupol] -14401.536551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007942 eV
added-field ion interaction 24.710423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61720E+00 rms(broyden)= 0.61718E+00
rms(prec ) = 0.72645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8551
4.4529 2.5021 1.4285 1.4285 0.6785 0.6785 0.6855 0.6855 0.5394 0.3784
0.3784 0.1268 0.2957 0.2908 0.2391 0.2290 0.1826 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.35470659
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400184.15208775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.24757077
PAW double counting = 61829.91800446 -60206.26479892
entropy T*S EENTRO = -0.02189665
eigenvalues EBANDS = -2490.09269802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65744326 eV
energy without entropy = -407.63554661 energy(sigma->0) = -407.65014438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11775
total energy-change (2. order) :-0.1989396E+01 (-0.6226907E-01)
number of electron 674.0000009 magnetization 25.1600801
augmentation part 200.0062357 magnetization 18.7515874
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.329112 electrons x Angstroem
Tr[quadrupol] -14403.016426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003169 eV
added-field ion interaction 13.644618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64525E+00 rms(broyden)= 0.64524E+00
rms(prec ) = 0.77625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8109
4.4377 2.4883 1.4245 1.4245 0.6779 0.6779 0.6881 0.6881 0.5379 0.3783
0.3783 0.1268 0.3015 0.2868 0.2400 0.2286 0.1826 0.1922 0.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.29367500
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400213.97997753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.70774099
PAW double counting = 61746.66004980 -60122.61710183
entropy T*S EENTRO = -0.02201973
eigenvalues EBANDS = -2450.04296218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.64683923 eV
energy without entropy = -409.62481950 energy(sigma->0) = -409.63949932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.3096811E+00 (-0.7646758E-02)
number of electron 674.0000009 magnetization 24.3832512
augmentation part 199.9819697 magnetization 18.4279456
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.295316 electrons x Angstroem
Tr[quadrupol] -14404.321573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002551 eV
added-field ion interaction 23.697958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60148E+00 rms(broyden)= 0.60148E+00
rms(prec ) = 0.71424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7902
4.4237 2.4781 1.4203 1.4203 0.6782 0.6782 0.6929 0.6929 0.5505 0.3077
0.3783 0.3783 0.1268 0.3013 0.2946 0.2399 0.2288 0.1826 0.1923 0.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.34763192
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400225.66476204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.45077901
PAW double counting = 61719.80631875 -60095.66415542
entropy T*S EENTRO = -0.02289872
eigenvalues EBANDS = -2448.56319012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95652038 eV
energy without entropy = -409.93362166 energy(sigma->0) = -409.94888747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) :-0.4238771E+00 (-0.4018454E-02)
number of electron 674.0000009 magnetization 23.7863307
augmentation part 199.9691941 magnetization 18.2243995
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.276423 electrons x Angstroem
Tr[quadrupol] -14405.094112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002235 eV
added-field ion interaction 27.955083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59209E+00 rms(broyden)= 0.59209E+00
rms(prec ) = 0.69412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7870
4.4072 2.4674 1.4141 1.4141 0.7590 0.6795 0.6795 0.6950 0.6950 0.5667
0.3784 0.3784 0.1268 0.2958 0.2958 0.2390 0.2289 0.1826 0.1919 0.2156
0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.60507301
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400233.56956597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05831613
PAW double counting = 61703.95023687 -60079.79318865
entropy T*S EENTRO = -0.02218543
eigenvalues EBANDS = -2444.96283972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38039751 eV
energy without entropy = -410.35821208 energy(sigma->0) = -410.37300237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10607
total energy-change (2. order) :-0.2985225E+00 (-0.1774863E-02)
number of electron 674.0000009 magnetization 26.1068819
augmentation part 199.9627448 magnetization 20.8498663
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.259480 electrons x Angstroem
Tr[quadrupol] -14405.368345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001970 eV
added-field ion interaction 28.564160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59394E+00 rms(broyden)= 0.59394E+00
rms(prec ) = 0.69488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8816
4.4987 2.7460 2.3999 1.3871 1.3871 0.6866 0.6866 0.7518 0.7518 0.6267
0.6267 0.3776 0.3776 0.3908 0.1268 0.3024 0.2565 0.2423 0.2276 0.1827
0.1927 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.21441586
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400238.44428290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78250574
PAW double counting = 61693.56196375 -60069.41096449
entropy T*S EENTRO = -0.02115014
eigenvalues EBANDS = -2440.71516405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67891997 eV
energy without entropy = -410.65776983 energy(sigma->0) = -410.67186993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12495
total energy-change (2. order) : 0.6279155E+00 (-0.9343035E-02)
number of electron 674.0000009 magnetization 30.1577498
augmentation part 199.9797509 magnetization 23.5792844
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.399789 electrons x Angstroem
Tr[quadrupol] -14405.072383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004676 eV
added-field ion interaction 46.395338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49769E+00 rms(broyden)= 0.49769E+00
rms(prec ) = 0.54377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
5.0344 4.8241 2.3590 1.3655 1.3655 0.8483 0.8483 0.6821 0.6821 0.7184
0.7184 0.3777 0.3777 0.4505 0.1268 0.3383 0.3040 0.2459 0.2459 0.2271
0.1827 0.1927 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.04288774
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400225.82676619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.34883536
PAW double counting = 61728.63445061 -60104.53672210
entropy T*S EENTRO = -0.02614578
eigenvalues EBANDS = -2471.04130033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05100445 eV
energy without entropy = -410.02485867 energy(sigma->0) = -410.04228919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14490
total energy-change (2. order) : 0.1238368E+00 (-0.2155284E-01)
number of electron 674.0000009 magnetization 33.9224134
augmentation part 200.0210180 magnetization 25.1516087
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.493657 electrons x Angstroem
Tr[quadrupol] -14402.813254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007129 eV
added-field ion interaction 36.668192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49589E+00 rms(broyden)= 0.49588E+00
rms(prec ) = 0.54400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
7.6098 5.1664 2.4214 1.3691 1.3691 0.9341 0.9341 0.6796 0.6796 0.7380
0.7380 0.5437 0.3777 0.3777 0.1268 0.3289 0.3289 0.2883 0.2484 0.2412
0.2275 0.1827 0.1926 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.31328783
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400203.38296770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73839100
PAW double counting = 61771.07272436 -60147.12925951
entropy T*S EENTRO = -0.01043150
eigenvalues EBANDS = -2483.88266841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92716768 eV
energy without entropy = -409.91673618 energy(sigma->0) = -409.92369052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13810
total energy-change (2. order) : 0.4729766E+00 (-0.1235665E-01)
number of electron 674.0000009 magnetization 30.4317048
augmentation part 200.0167123 magnetization 20.4979713
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.572443 electrons x Angstroem
Tr[quadrupol] -14400.878320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009587 eV
added-field ion interaction 30.564668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60272E+00 rms(broyden)= 0.60272E+00
rms(prec ) = 0.64560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9735
5.7227 4.7227 2.3455 1.3882 1.3882 0.8776 0.8776 0.6808 0.6808 0.7589
0.7589 0.5016 0.5510 0.3777 0.3777 0.3515 0.1268 0.3095 0.2820 0.2471
0.2413 0.2275 0.1827 0.1926 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.20730661
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400183.71742780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57247589
PAW double counting = 61793.79261351 -60169.82741584
entropy T*S EENTRO = -0.00935827
eigenvalues EBANDS = -2497.82614148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.45419112 eV
energy without entropy = -409.44483286 energy(sigma->0) = -409.45107170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12219
total energy-change (2. order) :-0.9345452E+00 (-0.8491570E-02)
number of electron 674.0000009 magnetization 19.1564301
augmentation part 200.0120281 magnetization 10.1771740
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.484656 electrons x Angstroem
Tr[quadrupol] -14403.024753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006872 eV
added-field ion interaction 41.783758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55713E+00 rms(broyden)= 0.55713E+00
rms(prec ) = 0.61113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
8.9480 2.1428 2.1428 2.2600 1.4889 1.4889 0.8860 0.8860 0.6803 0.6803
0.7285 0.7285 0.6555 0.3776 0.3776 0.1268 0.3578 0.3517 0.2999 0.2483
0.2435 0.2273 0.1827 0.1924 0.2053 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.42911136
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400205.41671625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48893746
PAW double counting = 61762.53593433 -60138.56923688
entropy T*S EENTRO = -0.00880303
eigenvalues EBANDS = -2487.20171957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38873633 eV
energy without entropy = -410.37993330 energy(sigma->0) = -410.38580198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16484
total energy-change (2. order) :-0.2296879E+01 (-0.1368774E+00)
number of electron 674.0000009 magnetization 11.0686492
augmentation part 199.9213714 magnetization 7.0915413
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.095123 electrons x Angstroem
Tr[quadrupol] -14407.724133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction -4.511336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69397E+00 rms(broyden)= 0.69393E+00
rms(prec ) = 0.78774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
11.4243 2.5536 2.5536 2.2694 1.5320 1.5320 0.9862 0.9862 0.6795 0.6795
0.6577 0.6577 0.5948 0.5038 0.3778 0.3778 0.3663 0.1268 0.3006 0.2843
0.2466 0.2434 0.2273 0.1827 0.1682 0.1927 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.14062490
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400291.51212916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30506158
PAW double counting = 61633.39384401 -60009.40837119
entropy T*S EENTRO = -0.01526589
eigenvalues EBANDS = -2354.94313588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.68561537 eV
energy without entropy = -412.67034948 energy(sigma->0) = -412.68052674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15891
total energy-change (2. order) :-0.1476783E+01 (-0.5459871E-01)
number of electron 674.0000009 magnetization 4.0735113
augmentation part 199.8109949 magnetization 2.4134588
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.468804 electrons x Angstroem
Tr[quadrupol] -14413.297953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006430 eV
added-field ion interaction -16.638607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46716E+00 rms(broyden)= 0.46710E+00
rms(prec ) = 0.48180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
13.5074 2.6655 2.6655 2.2378 1.5645 1.5645 0.9719 0.9719 0.6795 0.6795
0.6522 0.6522 0.6038 0.6038 0.3777 0.3777 0.3674 0.1268 0.3067 0.3067
0.2640 0.2458 0.2434 0.2273 0.1928 0.1827 0.1682 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.00718877
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400374.21185794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92737861
PAW double counting = 61544.18667161 -59920.01476735
entropy T*S EENTRO = 0.01629092
eigenvalues EBANDS = -2260.42705974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16239887 eV
energy without entropy = -414.17868978 energy(sigma->0) = -414.16782917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14668
total energy-change (2. order) :-0.1720017E+01 (-0.2417815E-01)
number of electron 674.0000009 magnetization 4.1072348
augmentation part 199.0979333 magnetization 3.6159012
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.710268 electrons x Angstroem
Tr[quadrupol] -14417.562261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014759 eV
added-field ion interaction -20.970217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89077E+00 rms(broyden)= 0.88864E+00
rms(prec ) = 0.10466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
13.6017 2.6597 2.6597 2.2282 1.5703 1.5703 0.9755 0.9755 0.6796 0.6796
0.6528 0.6528 0.6035 0.6035 0.3777 0.3777 0.3671 0.1268 0.3094 0.3094
0.2653 0.2445 0.2445 0.2273 0.1928 0.1827 0.1682 0.1859 0.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.66724974
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400428.32741227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66360633
PAW double counting = 61502.11197110 -59878.06386175
entropy T*S EENTRO = 0.03071073
eigenvalues EBANDS = -2202.31843572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88241559 eV
energy without entropy = -415.91312631 energy(sigma->0) = -415.89265250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) : 0.7885681E+00 (-0.1117272E-02)
number of electron 674.0000009 magnetization 4.1635046
augmentation part 199.1052087 magnetization 3.6642631
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.671126 electrons x Angstroem
Tr[quadrupol] -14416.575278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013177 eV
added-field ion interaction -41.840829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89310E+00 rms(broyden)= 0.89303E+00
rms(prec ) = 0.10544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
13.6000 2.6555 2.6555 2.2249 1.5753 1.5753 0.9768 0.9768 0.6796 0.6796
0.6552 0.6552 0.5970 0.5970 0.3777 0.3777 0.3662 0.0613 0.0613 0.1268
0.3072 0.3072 0.2631 0.2444 0.2444 0.2272 0.1928 0.1827 0.1855 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.79821985
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400427.23328012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39398736
PAW double counting = 61501.56197519 -59877.50688419
entropy T*S EENTRO = 0.02996655
eigenvalues EBANDS = -2182.49158838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09384750 eV
energy without entropy = -415.12381405 energy(sigma->0) = -415.10383635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10885
total energy-change (2. order) : 0.2551262E+00 (-0.1829684E-03)
number of electron 674.0000009 magnetization 4.1371572
augmentation part 199.1173008 magnetization 3.6087408
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.645811 electrons x Angstroem
Tr[quadrupol] -14415.927537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012202 eV
added-field ion interaction -49.896921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88309E+00 rms(broyden)= 0.88309E+00
rms(prec ) = 0.10429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
13.7202 2.6546 2.6546 2.2309 1.5785 1.5785 0.9676 0.9676 0.6795 0.6795
0.6542 0.6542 0.6120 0.6120 0.3777 0.3777 0.1869 0.1869 0.3714 0.3132
0.3132 0.1268 0.2694 0.2479 0.2417 0.2274 0.1827 0.1929 0.1875 0.1682
0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.74310261
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400425.61871374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59771767
PAW double counting = 61501.85793593 -59877.81203060
entropy T*S EENTRO = 0.02867282
eigenvalues EBANDS = -2175.98916224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83872132 eV
energy without entropy = -414.86739413 energy(sigma->0) = -414.84827892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11139
total energy-change (2. order) : 0.3065052E-01 (-0.8108964E-03)
number of electron 674.0000009 magnetization 4.1563534
augmentation part 199.1752883 magnetization 3.4278071
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.645602 electrons x Angstroem
Tr[quadrupol] -14415.565536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012194 eV
added-field ion interaction -55.659442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81012E+00 rms(broyden)= 0.81008E+00
rms(prec ) = 0.95233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
13.7419 2.6563 2.6563 2.2320 1.5777 1.5777 0.9638 0.9638 0.6795 0.6795
0.6534 0.6534 0.6126 0.6126 0.3777 0.3777 0.2157 0.2157 0.3702 0.3115
0.3115 0.1268 0.2681 0.2471 0.2424 0.2273 0.1827 0.1928 0.1864 0.1682
0.1114 0.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.98058940
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400423.78494265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58140444
PAW double counting = 61506.31900683 -59882.29166865
entropy T*S EENTRO = 0.02189507
eigenvalues EBANDS = -2171.98811150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80807080 eV
energy without entropy = -414.82996587 energy(sigma->0) = -414.81536916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.1527932E+00 (-0.1191020E-03)
number of electron 674.0000009 magnetization 4.2638558
augmentation part 199.2500995 magnetization 3.3404464
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.634025 electrons x Angstroem
Tr[quadrupol] -14415.443051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011760 eV
added-field ion interaction -56.553081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76473E+00 rms(broyden)= 0.76466E+00
rms(prec ) = 0.89757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
13.7164 2.6565 2.6565 2.2342 1.5765 1.5765 0.9669 0.9669 0.6795 0.6795
0.6528 0.6528 0.6138 0.6138 0.3777 0.3777 0.2347 0.2347 0.0975 0.3711
0.3119 0.3119 0.1268 0.2683 0.2473 0.2421 0.2273 0.1928 0.1827 0.1860
0.1682 0.1369 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.08738383
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400423.05890742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42436754
PAW double counting = 61506.75748506 -59882.72680907
entropy T*S EENTRO = 0.01698760
eigenvalues EBANDS = -2171.81512776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96086396 eV
energy without entropy = -414.97785157 energy(sigma->0) = -414.96652650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10560
total energy-change (2. order) :-0.3151713E-01 (-0.7914130E-04)
number of electron 674.0000009 magnetization 4.3064350
augmentation part 199.2972761 magnetization 3.2449015
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.630046 electrons x Angstroem
Tr[quadrupol] -14415.119114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011613 eV
added-field ion interaction -58.077945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72090E+00 rms(broyden)= 0.72086E+00
rms(prec ) = 0.83922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
14.2762 2.6545 2.6545 2.2052 1.6010 1.6010 0.9225 0.9225 0.6803 0.6803
0.7097 0.7097 0.4431 0.4431 0.5905 0.5905 0.4253 0.4253 0.3777 0.3777
0.3712 0.3166 0.3166 0.1268 0.2690 0.2493 0.2402 0.2276 0.1928 0.1827
0.1857 0.1683 0.1647 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.56266720
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400419.85495453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34390945
PAW double counting = 61506.71462720 -59882.68595774
entropy T*S EENTRO = 0.01558081
eigenvalues EBANDS = -2173.44200973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99238109 eV
energy without entropy = -415.00796190 energy(sigma->0) = -414.99757469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15946
total energy-change (2. order) :-0.5738130E+00 (-0.3590720E-02)
number of electron 674.0000009 magnetization 5.1789178
augmentation part 199.1664643 magnetization 4.4340224
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.653040 electrons x Angstroem
Tr[quadrupol] -14415.948137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012476 eV
added-field ion interaction -60.197516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86100E+00 rms(broyden)= 0.86091E+00
rms(prec ) = 0.10279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
14.7232 2.7532 2.7532 2.2143 1.5985 1.5985 0.9786 0.9786 0.6901 0.6901
0.6800 0.6800 0.6614 0.6614 0.4458 0.4458 0.6061 0.6061 0.3777 0.3777
0.3461 0.3461 0.3479 0.3148 0.1268 0.2819 0.2507 0.2388 0.2280 0.1827
0.1930 0.1904 0.1904 0.1680 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.44223358
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400436.75706576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11352382
PAW double counting = 61520.88863963 -59896.93510395
entropy T*S EENTRO = 0.01859054
eigenvalues EBANDS = -2154.69076816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56619406 eV
energy without entropy = -415.58478461 energy(sigma->0) = -415.57239091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17073
total energy-change (2. order) :-0.2589249E+00 (-0.1616522E-01)
number of electron 674.0000009 magnetization 5.4485703
augmentation part 199.4254343 magnetization 3.9575350
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.738428 electrons x Angstroem
Tr[quadrupol] -14415.784491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015952 eV
added-field ion interaction -68.068669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61164E+00 rms(broyden)= 0.61096E+00
rms(prec ) = 0.71450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
15.5349 2.8615 2.8615 2.2065 1.5794 1.5794 0.9509 0.9509 1.0547 1.0547
0.6784 0.6784 0.4228 0.4228 0.6123 0.6123 0.6176 0.6176 0.3777 0.3777
0.3635 0.3272 0.3272 0.3187 0.3187 0.1268 0.2786 0.2488 0.2411 0.2276
0.1827 0.1931 0.1885 0.1743 0.1676 0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.56760386
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400438.30241696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93885388
PAW double counting = 61542.42463167 -59918.70349496
entropy T*S EENTRO = 0.01664444
eigenvalues EBANDS = -2145.12069712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82511894 eV
energy without entropy = -415.84176339 energy(sigma->0) = -415.83066709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17690
total energy-change (2. order) :-0.7648920E+00 (-0.5309491E-01)
number of electron 674.0000009 magnetization 5.2882647
augmentation part 199.4938204 magnetization 3.7421458
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.884819 electrons x Angstroem
Tr[quadrupol] -14416.016280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022904 eV
added-field ion interaction -81.563078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53555E+00 rms(broyden)= 0.53548E+00
rms(prec ) = 0.62196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1065
16.0813 2.8515 2.8515 2.1542 1.5602 1.5602 1.0909 1.0909 1.0568 1.0568
0.6781 0.6781 0.4167 0.4167 0.6182 0.6182 0.5703 0.5703 0.4250 0.4250
0.3778 0.3778 0.3843 0.3202 0.3202 0.1268 0.2734 0.2498 0.2395 0.2277
0.1953 0.1953 0.1925 0.1827 0.1827 0.1680 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1272.06624350
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400445.91527687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.19550036
PAW double counting = 61564.07181732 -59940.80512685
entropy T*S EENTRO = 0.01663070
eigenvalues EBANDS = -2123.57355532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59001091 eV
energy without entropy = -416.60664161 energy(sigma->0) = -416.59555447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17173
total energy-change (2. order) : 0.4484698E+00 (-0.1019130E+00)
number of electron 674.0000009 magnetization 5.2660227
augmentation part 199.5474545 magnetization 3.7346657
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.935685 electrons x Angstroem
Tr[quadrupol] -14415.949142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025613 eV
added-field ion interaction -86.251940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54550E+00 rms(broyden)= 0.54549E+00
rms(prec ) = 0.63425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0826
16.1066 2.8630 2.8630 2.1337 1.5463 1.5463 1.1267 1.1267 1.0468 1.0468
0.6781 0.6781 0.4156 0.4156 0.6260 0.6260 0.5672 0.5672 0.4378 0.4378
0.3778 0.3778 0.3807 0.3179 0.3179 0.1268 0.2707 0.2497 0.2396 0.2276
0.1978 0.1978 0.1927 0.1827 0.1856 0.1681 0.1552 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1267.37467198
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400441.66184091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14535590
PAW double counting = 61577.03443117 -59954.07442810
entropy T*S EENTRO = 0.01533228
eigenvalues EBANDS = -2122.32881972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14154115 eV
energy without entropy = -416.15687343 energy(sigma->0) = -416.14665191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15310
total energy-change (2. order) : 0.4338156E+00 (-0.2418552E-01)
number of electron 674.0000009 magnetization 5.2587064
augmentation part 199.5699148 magnetization 3.7342017
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.924397 electrons x Angstroem
Tr[quadrupol] -14415.524920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024999 eV
added-field ion interaction -85.211411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54981E+00 rms(broyden)= 0.54981E+00
rms(prec ) = 0.65033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0575
16.1145 2.8584 2.8584 2.1340 1.5462 1.5462 1.1292 1.1292 1.0473 1.0473
0.6781 0.6781 0.4159 0.4159 0.6251 0.6251 0.5649 0.5649 0.4484 0.4484
0.3778 0.3778 0.3807 0.0526 0.3178 0.3178 0.1268 0.2698 0.2497 0.2395
0.2275 0.2024 0.2024 0.1927 0.1827 0.1857 0.1681 0.1537 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.41581512
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400430.02268713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22287395
PAW double counting = 61582.36240118 -59959.51534688
entropy T*S EENTRO = 0.01523390
eigenvalues EBANDS = -2134.53977195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70772557 eV
energy without entropy = -415.72295947 energy(sigma->0) = -415.71280353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) : 0.6956751E-01 (-0.1253412E-03)
number of electron 674.0000009 magnetization 5.2256560
augmentation part 199.5687987 magnetization 3.7025310
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.923383 electrons x Angstroem
Tr[quadrupol] -14415.515343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024944 eV
added-field ion interaction -85.117862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54863E+00 rms(broyden)= 0.54863E+00
rms(prec ) = 0.64905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
16.2696 2.8584 2.8584 2.1236 1.5466 1.5466 1.1510 1.1510 1.0391 1.0391
0.6778 0.6778 0.6404 0.6404 0.4158 0.4158 0.5425 0.5425 0.5047 0.5047
0.3778 0.3778 0.2401 0.2401 0.3854 0.3188 0.3188 0.1268 0.2607 0.2607
0.2494 0.2409 0.2277 0.1932 0.1827 0.1897 0.1851 0.1681 0.1588 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.50941925
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400429.79606323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28978705
PAW double counting = 61582.25416484 -59959.40516273
entropy T*S EENTRO = 0.01521509
eigenvalues EBANDS = -2134.85927459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63815806 eV
energy without entropy = -415.65337315 energy(sigma->0) = -415.64322976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12404
total energy-change (2. order) : 0.2696016E-01 (-0.2287161E-03)
number of electron 674.0000009 magnetization 4.9053049
augmentation part 199.5742755 magnetization 3.3879269
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.914711 electrons x Angstroem
Tr[quadrupol] -14415.322028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024478 eV
added-field ion interaction -84.318495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55318E+00 rms(broyden)= 0.55318E+00
rms(prec ) = 0.66042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0711
17.0300 2.8852 2.8852 2.0611 1.5101 1.5101 1.2613 1.2613 0.9850 0.9850
0.5837 0.5837 0.6780 0.6780 0.4179 0.4179 0.6043 0.6043 0.6034 0.6034
0.5289 0.5289 0.3778 0.3778 0.3652 0.3273 0.3273 0.1268 0.3067 0.2734
0.2734 0.2487 0.2411 0.2276 0.1930 0.1827 0.1876 0.1796 0.1571 0.1682
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1269.30925320
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400425.15984306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28919018
PAW double counting = 61582.20177496 -59959.34240176
entropy T*S EENTRO = 0.01521751
eigenvalues EBANDS = -2140.27814518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61119790 eV
energy without entropy = -415.62641541 energy(sigma->0) = -415.61627040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16853
total energy-change (2. order) : 0.3180150E+00 (-0.8190400E-02)
number of electron 674.0000009 magnetization 4.8671514
augmentation part 199.6104070 magnetization 3.3971916
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.880666 electrons x Angstroem
Tr[quadrupol] -14414.594557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022690 eV
added-field ion interaction -81.180228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58452E+00 rms(broyden)= 0.58452E+00
rms(prec ) = 0.72215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
17.0848 3.0412 3.0412 2.0170 1.5012 1.5012 1.2674 1.2674 0.9784 0.9784
0.7538 0.7538 0.6795 0.6795 0.4177 0.4177 0.6228 0.6228 0.5018 0.5018
0.5867 0.5867 0.3778 0.3778 0.3623 0.3623 0.3693 0.3128 0.3128 0.1268
0.2751 0.2504 0.2379 0.2274 0.2328 0.1930 0.1875 0.1826 0.1824 0.1573
0.1678 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1272.44930759
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400404.68533998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30838894
PAW double counting = 61587.18765858 -59964.40789895
entropy T*S EENTRO = 0.01425548
eigenvalues EBANDS = -2163.51331078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29318286 eV
energy without entropy = -415.30743835 energy(sigma->0) = -415.29793469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16797
total energy-change (2. order) : 0.2316804E+00 (-0.6553659E-02)
number of electron 674.0000009 magnetization 5.5501970
augmentation part 199.6384779 magnetization 4.1008598
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.785401 electrons x Angstroem
Tr[quadrupol] -14413.974169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018046 eV
added-field ion interaction -67.712009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56534E+00 rms(broyden)= 0.56534E+00
rms(prec ) = 0.70712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
17.2917 3.4999 3.4999 1.9349 1.5068 1.5068 1.4939 1.4939 1.0891 1.0891
0.8238 0.8238 0.6796 0.6796 0.6369 0.6369 0.4175 0.4175 0.5207 0.5207
0.5960 0.5960 0.4401 0.4401 0.3778 0.3778 0.4166 0.3310 0.1268 0.3145
0.2809 0.2809 0.2508 0.2274 0.2376 0.2376 0.1930 0.1827 0.1875 0.1810
0.1572 0.1674 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.92216980
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400377.33697368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32379006
PAW double counting = 61595.59798775 -59972.86445160
entropy T*S EENTRO = 0.01445346
eigenvalues EBANDS = -2204.07223449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06150246 eV
energy without entropy = -415.07595591 energy(sigma->0) = -415.06632028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17807
total energy-change (2. order) : 0.7659665E+00 (-0.1429776E-01)
number of electron 674.0000009 magnetization 4.7195415
augmentation part 199.7100112 magnetization 3.2187718
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.520183 electrons x Angstroem
Tr[quadrupol] -14411.690597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007916 eV
added-field ion interaction -43.294617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53364E+00 rms(broyden)= 0.53364E+00
rms(prec ) = 0.66219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
18.7734 3.5189 3.5189 1.8861 1.6348 1.6348 1.5218 1.5218 1.1475 1.1475
0.8366 0.8366 0.6787 0.6787 0.5321 0.5321 0.4175 0.4175 0.6058 0.6058
0.6087 0.6087 0.5013 0.5013 0.3778 0.3778 0.3555 0.3555 0.1268 0.3349
0.3172 0.2800 0.2800 0.2498 0.2389 0.2273 0.2323 0.1930 0.1875 0.1826
0.1813 0.1572 0.1676 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.34969221
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400304.90077744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29564055
PAW double counting = 61623.66147803 -60001.11634763
entropy T*S EENTRO = 0.01684012
eigenvalues EBANDS = -2299.95581807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29553597 eV
energy without entropy = -414.31237609 energy(sigma->0) = -414.30114934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17532
total energy-change (2. order) : 0.5295362E+00 (-0.1145537E-01)
number of electron 674.0000009 magnetization 7.4693990
augmentation part 199.9104874 magnetization 6.3645418
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.404816 electrons x Angstroem
Tr[quadrupol] -14410.667405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004794 eV
added-field ion interaction -33.692662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51270E+00 rms(broyden)= 0.51233E+00
rms(prec ) = 0.59159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0132
15.6515 2.7585 2.7585 1.4484 1.4484 1.4950 1.4950 1.1827 0.8435 0.8435
0.5374 0.5374 0.5590 0.5590 0.5921 0.5921 0.6418 0.6418 0.5524 0.1240
0.1240 0.4154 0.4154 0.3442 0.3442 0.3892 0.3506 0.2975 0.2778 0.2778
0.2560 0.2464 0.2291 0.2164 0.1646 0.1680 0.1928 0.1820 0.1847 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.95476956
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400266.30151725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30142477
PAW double counting = 61623.87445916 -60001.44448245
entropy T*S EENTRO = 0.00641380
eigenvalues EBANDS = -2347.51082365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76599982 eV
energy without entropy = -413.77241361 energy(sigma->0) = -413.76813775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17912
total energy-change (2. order) : 0.1298543E+01 (-0.1029360E+00)
number of electron 674.0000009 magnetization 7.5736703
augmentation part 200.1738545 magnetization 6.4388820
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.302057 electrons x Angstroem
Tr[quadrupol] -14408.833912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002669 eV
added-field ion interaction -23.337672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83292E+00 rms(broyden)= 0.83231E+00
rms(prec ) = 0.94428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9908
15.7703 2.7397 2.7397 1.4870 1.4870 1.5089 1.5089 1.2025 0.8356 0.8356
0.5129 0.5129 0.5450 0.5450 0.5955 0.5955 0.6370 0.6370 0.5421 0.0369
0.1611 0.1611 0.4107 0.4107 0.3892 0.3330 0.3330 0.3507 0.2997 0.2665
0.2665 0.2460 0.2405 0.2285 0.1671 0.1671 0.1674 0.1803 0.1920 0.1873
0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.31188443
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400220.90529734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71202419
PAW double counting = 61717.51784858 -60095.84617501
entropy T*S EENTRO = 0.01502842
eigenvalues EBANDS = -2401.62652656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.46745704 eV
energy without entropy = -412.48248547 energy(sigma->0) = -412.47246652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14881
total energy-change (2. order) : 0.6510110E+00 (-0.1650615E-02)
number of electron 674.0000009 magnetization 7.6173042
augmentation part 200.1663428 magnetization 6.4633732
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.305696 electrons x Angstroem
Tr[quadrupol] -14409.012335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002734 eV
added-field ion interaction -19.058386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83070E+00 rms(broyden)= 0.83068E+00
rms(prec ) = 0.94193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9744
15.7029 2.7747 2.7747 1.4809 1.4809 1.5003 1.5003 1.2036 0.8448 0.8448
0.5374 0.5374 0.5657 0.5657 0.5936 0.5936 0.6360 0.6360 0.0741 0.5841
0.0630 0.0630 0.4188 0.4188 0.3854 0.3405 0.3405 0.3516 0.2512 0.2512
0.3011 0.2495 0.2495 0.2547 0.2459 0.2285 0.1639 0.1679 0.1819 0.1927
0.1862 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.59110558
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400221.30517909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29100348
PAW double counting = 61718.02378655 -60096.34128900
entropy T*S EENTRO = 0.01551330
eigenvalues EBANDS = -2405.44514312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81644604 eV
energy without entropy = -411.83195934 energy(sigma->0) = -411.82161714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) : 0.1052961E+00 (-0.1227104E-03)
number of electron 674.0000009 magnetization 7.5404575
augmentation part 200.1740184 magnetization 6.3930050
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.299670 electrons x Angstroem
Tr[quadrupol] -14409.147767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002627 eV
added-field ion interaction -16.000406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83972E+00 rms(broyden)= 0.83971E+00
rms(prec ) = 0.94948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
15.7662 2.7882 2.7882 1.4635 1.4635 1.4938 1.4938 1.2068 0.6788 0.6788
0.8475 0.8475 0.5738 0.5738 0.6205 0.6205 0.6295 0.6295 0.1157 0.1157
0.5889 0.4361 0.4361 0.3804 0.3804 0.4012 0.0803 0.3479 0.2777 0.2777
0.3012 0.2576 0.2576 0.2565 0.2465 0.2294 0.2156 0.1638 0.1680 0.1819
0.1926 0.1871 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.64919199
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400219.60812690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39056410
PAW double counting = 61719.82498260 -60098.13631282
entropy T*S EENTRO = 0.01549986
eigenvalues EBANDS = -2410.20070503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.71114996 eV
energy without entropy = -411.72664982 energy(sigma->0) = -411.71631658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11669
total energy-change (2. order) :-0.1079839E+00 (-0.1304390E-02)
number of electron 674.0000009 magnetization 7.1242128
augmentation part 200.1696896 magnetization 5.9803868
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.309300 electrons x Angstroem
Tr[quadrupol] -14409.240543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002799 eV
added-field ion interaction -15.591740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83268E+00 rms(broyden)= 0.83268E+00
rms(prec ) = 0.94683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9648
15.9272 2.7174 2.7174 1.4520 1.4520 1.5516 1.5516 1.1515 0.6760 0.6760
0.8536 0.8536 0.5601 0.5601 0.3048 0.3048 0.6211 0.6211 0.6346 0.6346
0.5835 0.4484 0.4484 0.0932 0.0932 0.3830 0.3830 0.4009 0.3523 0.2941
0.2941 0.3001 0.2629 0.2629 0.2451 0.2451 0.2335 0.2261 0.1641 0.1680
0.1817 0.1927 0.1853 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.05768715
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400220.10217783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34427539
PAW double counting = 61716.82566148 -60095.14909589
entropy T*S EENTRO = 0.01548292
eigenvalues EBANDS = -2410.16472333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81913386 eV
energy without entropy = -411.83461678 energy(sigma->0) = -411.82429483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15120
total energy-change (2. order) :-0.4474273E+00 (-0.1620770E-01)
number of electron 674.0000009 magnetization 5.4944760
augmentation part 199.9851588 magnetization 4.0851657
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.347056 electrons x Angstroem
Tr[quadrupol] -14409.577039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003524 eV
added-field ion interaction -14.388537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71281E+00 rms(broyden)= 0.71240E+00
rms(prec ) = 0.88019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
11.8046 2.8187 2.8187 1.3549 1.3549 0.5615 0.5615 0.9553 0.9553 1.0882
0.6411 0.6411 0.8633 0.6891 0.6891 0.5469 0.5469 0.6451 0.6451 0.5063
0.4081 0.4081 0.0610 0.0610 0.3726 0.3519 0.3519 0.3112 0.2950 0.2782
0.2782 0.2449 0.2338 0.2338 0.2131 0.1645 0.1679 0.1807 0.1864 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.26016487
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400225.24505202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12416977
PAW double counting = 61706.75050038 -60085.08666325
entropy T*S EENTRO = 0.01077180
eigenvalues EBANDS = -2406.43420894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26656112 eV
energy without entropy = -412.27733292 energy(sigma->0) = -412.27015172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17840
total energy-change (2. order) :-0.6510832E+00 (-0.1991815E-01)
number of electron 674.0000009 magnetization 4.5366068
augmentation part 200.2213257 magnetization 3.7579630
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.239849 electrons x Angstroem
Tr[quadrupol] -14408.764353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001683 eV
added-field ion interaction -13.521978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75815E+00 rms(broyden)= 0.75784E+00
rms(prec ) = 0.84152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9129
12.9911 2.6851 2.6851 1.3615 1.3615 1.2669 0.6484 0.6484 0.9379 0.9379
0.6428 0.6428 0.8691 0.5631 0.5631 0.6804 0.6804 0.6516 0.6516 0.5141
0.5141 0.5169 0.0605 0.0605 0.3458 0.3458 0.3472 0.3247 0.3247 0.2918
0.2709 0.1641 0.1681 0.2436 0.2333 0.2333 0.2240 0.2080 0.1942 0.1849
0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.12856437
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400197.41560887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55650142
PAW double counting = 61690.22357862 -60068.57303302
entropy T*S EENTRO = 0.00270917
eigenvalues EBANDS = -2435.19411226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91764431 eV
energy without entropy = -412.92035349 energy(sigma->0) = -412.91854737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17478
total energy-change (2. order) :-0.1133901E+00 (-0.2453458E-02)
number of electron 674.0000009 magnetization 3.7075520
augmentation part 200.2499487 magnetization 3.1331910
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.239183 electrons x Angstroem
Tr[quadrupol] -14408.303894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001674 eV
added-field ion interaction -12.057147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80385E+00 rms(broyden)= 0.80383E+00
rms(prec ) = 0.92776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
14.1230 2.5049 2.5049 2.3045 1.1858 1.1858 0.8955 0.8955 0.9238 0.9238
0.9368 0.6327 0.6327 0.7304 0.7304 0.6474 0.6474 0.4804 0.4804 0.6387
0.5244 0.5244 0.0602 0.0602 0.3109 0.3109 0.3595 0.3595 0.3519 0.3092
0.2869 0.1642 0.1678 0.1834 0.1869 0.1928 0.2533 0.2533 0.2126 0.2305
0.2416 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.59340452
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400180.54838122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42231000
PAW double counting = 61675.04855844 -60053.43372552
entropy T*S EENTRO = -0.00194938
eigenvalues EBANDS = -2453.46500747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03103437 eV
energy without entropy = -413.02908499 energy(sigma->0) = -413.03038457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17679
total energy-change (2. order) :-0.3946661E+00 (-0.6014674E-02)
number of electron 674.0000009 magnetization 3.3523344
augmentation part 200.2706295 magnetization 2.9846872
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.190991 electrons x Angstroem
Tr[quadrupol] -14407.216954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001067 eV
added-field ion interaction -9.057958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81134E+00 rms(broyden)= 0.81134E+00
rms(prec ) = 0.97230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
14.2737 2.7023 2.7023 2.5494 1.2433 1.2433 0.9030 0.9030 1.0077 0.6298
0.6298 0.8477 0.8477 0.5088 0.5088 0.6486 0.6486 0.7341 0.7341 0.6397
0.5424 0.5424 0.0510 0.0510 0.3579 0.3579 0.3648 0.3648 0.3564 0.3056
0.3056 0.2679 0.2679 0.2502 0.2502 0.2411 0.2341 0.2087 0.1638 0.1679
0.1926 0.1842 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.59320022
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400150.98106756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21234716
PAW double counting = 61660.39343460 -60038.79362978
entropy T*S EENTRO = -0.00410548
eigenvalues EBANDS = -2486.19963589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42570049 eV
energy without entropy = -413.42159501 energy(sigma->0) = -413.42433199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17344
total energy-change (2. order) :-0.5710885E+00 (-0.1102436E-01)
number of electron 674.0000009 magnetization 3.0970133
augmentation part 200.2675753 magnetization 2.7905383
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.137829 electrons x Angstroem
Tr[quadrupol] -14406.230636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction -6.536695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78938E+00 rms(broyden)= 0.78938E+00
rms(prec ) = 0.97662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
14.6472 2.7161 2.7161 2.5981 1.2705 1.2705 1.1060 1.1060 1.0275 0.6461
0.6461 0.7979 0.7979 0.4288 0.4288 0.6853 0.6853 0.7377 0.7377 0.6161
0.5713 0.5713 0.0422 0.0422 0.3950 0.3950 0.4258 0.4258 0.3274 0.3274
0.3305 0.3056 0.1637 0.1679 0.1924 0.1838 0.1863 0.2072 0.2731 0.2578
0.2578 0.2338 0.2464 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.11497463
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400127.58281832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93417549
PAW double counting = 61648.70530552 -60027.08834027
entropy T*S EENTRO = -0.00472130
eigenvalues EBANDS = -2512.42912100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99678899 eV
energy without entropy = -413.99206770 energy(sigma->0) = -413.99521523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16155
total energy-change (2. order) :-0.2566914E+00 (-0.2177866E-02)
number of electron 674.0000009 magnetization 3.2480423
augmentation part 200.2587017 magnetization 2.9752089
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.145124 electrons x Angstroem
Tr[quadrupol] -14406.048543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000616 eV
added-field ion interaction -6.882663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78171E+00 rms(broyden)= 0.78171E+00
rms(prec ) = 0.98738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
9.3429 2.3488 2.2185 1.7878 1.7878 1.4425 1.4425 0.6747 0.6747 0.4643
0.4643 0.7268 0.7268 0.7667 0.6997 0.6997 0.5948 0.5948 0.0532 0.0532
0.5185 0.4253 0.4253 0.4354 0.4354 0.3392 0.3392 0.3400 0.3094 0.1641
0.1678 0.1826 0.1852 0.1929 0.2680 0.2680 0.2472 0.2472 0.2446 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.76894595
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400124.11906555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79329329
PAW double counting = 61639.02538874 -60017.40730074
entropy T*S EENTRO = -0.00493646
eigenvalues EBANDS = -2515.66356188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25348040 eV
energy without entropy = -414.24854394 energy(sigma->0) = -414.25183491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16197
total energy-change (2. order) :-0.2973258E+00 (-0.4760725E-02)
number of electron 674.0000009 magnetization 2.5053645
augmentation part 200.2480911 magnetization 2.1724748
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.114780 electrons x Angstroem
Tr[quadrupol] -14405.655549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -5.443585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74464E+00 rms(broyden)= 0.74464E+00
rms(prec ) = 0.94663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8420
9.0584 2.2495 2.2495 2.0969 2.0969 1.5051 1.5051 0.7763 0.7763 0.6296
0.6296 0.6805 0.6805 0.7559 0.7559 0.7714 0.5394 0.5394 0.3932 0.3932
0.5099 0.0735 0.0735 0.3970 0.3970 0.2622 0.2622 0.3358 0.3358 0.3347
0.3097 0.1650 0.1678 0.1823 0.1848 0.1927 0.2808 0.2536 0.2536 0.2423
0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.20825464
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400116.23663511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63681664
PAW double counting = 61632.22934387 -60010.59832703
entropy T*S EENTRO = -0.00483600
eigenvalues EBANDS = -2525.13917946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55080621 eV
energy without entropy = -414.54597021 energy(sigma->0) = -414.54919421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17314
total energy-change (2. order) :-0.6619222E+00 (-0.1594386E-01)
number of electron 674.0000009 magnetization 2.5922424
augmentation part 200.2434793 magnetization 2.4071875
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.178872 electrons x Angstroem
Tr[quadrupol] -14405.817985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000936 eV
added-field ion interaction -9.550597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76101E+00 rms(broyden)= 0.76101E+00
rms(prec ) = 0.10009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
8.9734 2.3505 2.3505 2.0754 2.0754 1.6517 1.6517 0.5772 0.5772 0.6536
0.6536 0.8264 0.8264 0.5894 0.5894 0.6340 0.6340 0.7295 0.5577 0.5577
0.5232 0.0002 0.3580 0.3580 0.0784 0.3938 0.3938 0.3432 0.3432 0.3358
0.2814 0.2814 0.1619 0.1681 0.1822 0.1869 0.1919 0.2550 0.2550 0.2222
0.2222 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.10069216
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400121.08759306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24231121
PAW double counting = 61606.12331145 -59984.51822464
entropy T*S EENTRO = -0.00478223
eigenvalues EBANDS = -2516.42219949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21272836 eV
energy without entropy = -415.20794612 energy(sigma->0) = -415.21113428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15527
total energy-change (2. order) :-0.2527347E+00 (-0.8301479E-02)
number of electron 674.0000009 magnetization 2.4056384
augmentation part 200.2281543 magnetization 2.1862295
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.211515 electrons x Angstroem
Tr[quadrupol] -14405.979028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001309 eV
added-field ion interaction -11.924556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75852E+00 rms(broyden)= 0.75852E+00
rms(prec ) = 0.10016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
8.7346 2.3387 2.3387 2.0969 2.0969 1.6361 1.6361 1.3087 0.8305 0.8305
0.6603 0.6603 0.8371 0.8371 0.2389 0.7433 0.6403 0.6403 0.5861 0.5861
0.5413 0.0379 0.3625 0.3625 0.3854 0.3854 0.4060 0.0932 0.3578 0.3364
0.2950 0.1626 0.1681 0.2229 0.2229 0.1909 0.1831 0.1837 0.2777 0.2553
0.2553 0.2480 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.72636051
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400128.48383601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13561345
PAW double counting = 61599.19504704 -59977.59870959
entropy T*S EENTRO = -0.00467407
eigenvalues EBANDS = -2506.78902061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46546303 eV
energy without entropy = -415.46078896 energy(sigma->0) = -415.46390501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13792
total energy-change (2. order) : 0.1366942E+00 (-0.3513489E-02)
number of electron 674.0000009 magnetization 2.4494627
augmentation part 200.2405336 magnetization 2.2812888
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.196529 electrons x Angstroem
Tr[quadrupol] -14405.821557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001130 eV
added-field ion interaction -11.079722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76868E+00 rms(broyden)= 0.76868E+00
rms(prec ) = 0.10163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
8.8680 2.2895 2.2895 2.1154 2.1154 1.7464 1.7464 0.8422 0.8422 0.9755
0.9755 0.6295 0.6295 0.7792 0.7792 0.7486 0.6445 0.6445 0.5752 0.5752
0.3807 0.3807 0.0454 0.0454 0.4567 0.4567 0.4030 0.4030 0.2391 0.2391
0.3508 0.3294 0.1646 0.1681 0.1824 0.1875 0.1911 0.2944 0.2784 0.2271
0.2271 0.2583 0.2583 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.57137397
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400123.00852224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19132211
PAW double counting = 61598.39703058 -59976.80256085
entropy T*S EENTRO = -0.00466518
eigenvalues EBANDS = -2513.02650350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32876886 eV
energy without entropy = -415.32410368 energy(sigma->0) = -415.32721380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15072
total energy-change (2. order) :-0.3134953E+00 (-0.2107709E-01)
number of electron 674.0000009 magnetization 1.8092957
augmentation part 200.2305698 magnetization 1.6251164
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.212949 electrons x Angstroem
Tr[quadrupol] -14405.967587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001327 eV
added-field ion interaction -12.005426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75843E+00 rms(broyden)= 0.75843E+00
rms(prec ) = 0.10018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
7.9924 2.9458 2.0717 2.0717 1.4857 1.2041 0.9801 0.9801 1.1471 1.1471
0.9760 0.7149 0.7149 0.8092 0.6918 0.6918 0.4973 0.4973 0.5560 0.3402
0.3402 0.0375 0.0375 0.4434 0.4434 0.2870 0.2870 0.3476 0.3402 0.2824
0.2824 0.2623 0.2623 0.1641 0.1726 0.1823 0.1871 0.2171 0.2171 0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.64547270
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400127.83721696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07822975
PAW double counting = 61600.06165367 -59978.46188858
entropy T*S EENTRO = -0.00463107
eigenvalues EBANDS = -2507.47763993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64226416 eV
energy without entropy = -415.63763309 energy(sigma->0) = -415.64072047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16884
total energy-change (2. order) :-0.3834422E+00 (-0.3503321E-01)
number of electron 674.0000009 magnetization 2.4203494
augmentation part 200.2382936 magnetization 2.3961668
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.214378 electrons x Angstroem
Tr[quadrupol] -14405.911975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001345 eV
added-field ion interaction -12.725596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74705E+00 rms(broyden)= 0.74705E+00
rms(prec ) = 0.98496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
7.3349 3.1376 1.9969 1.9969 1.6099 1.6099 1.1947 1.1947 0.9602 0.9602
0.9922 0.7055 0.7055 0.8096 0.7068 0.7068 0.3368 0.3368 0.5224 0.5224
0.5454 0.0392 0.0392 0.3490 0.3490 0.4543 0.3830 0.3830 0.3396 0.1639
0.1729 0.1843 0.1843 0.2787 0.2787 0.2672 0.2672 0.2413 0.2413 0.2246
0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.92528540
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400125.42377310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88876799
PAW double counting = 61593.22682240 -59971.62596368
entropy T*S EENTRO = -0.00484561
eigenvalues EBANDS = -2509.36575604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02570640 eV
energy without entropy = -416.02086078 energy(sigma->0) = -416.02409119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16494
total energy-change (2. order) :-0.5220085E-01 (-0.4811151E-02)
number of electron 674.0000009 magnetization 3.2910114
augmentation part 200.2288913 magnetization 3.1200543
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.200011 electrons x Angstroem
Tr[quadrupol] -14405.829097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001170 eV
added-field ion interaction -11.872802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72909E+00 rms(broyden)= 0.72909E+00
rms(prec ) = 0.94696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
6.5729 3.5049 2.2399 2.2399 1.7929 1.7929 0.8472 0.8472 1.1235 1.1235
1.0649 0.7616 0.7616 0.8321 0.4428 0.4428 0.7267 0.7267 0.5813 0.5813
0.5010 0.5010 0.0474 0.0474 0.3572 0.3572 0.3948 0.3716 0.3280 0.2684
0.2684 0.2773 0.2773 0.2788 0.1646 0.1741 0.1959 0.1851 0.1851 0.2387
0.2199 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.77825306
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400126.15543330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85809619
PAW double counting = 61605.99303779 -59984.37738349
entropy T*S EENTRO = -0.00527673
eigenvalues EBANDS = -2509.52295702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07790724 eV
energy without entropy = -416.07263051 energy(sigma->0) = -416.07614833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17437
total energy-change (2. order) :-0.2135155E+00 (-0.1622981E-01)
number of electron 674.0000009 magnetization 2.2896438
augmentation part 200.2130839 magnetization 1.9001032
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.176796 electrons x Angstroem
Tr[quadrupol] -14405.424192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000914 eV
added-field ion interaction -10.494719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72129E+00 rms(broyden)= 0.72129E+00
rms(prec ) = 0.91683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
6.6919 3.2801 2.4366 2.4366 1.8459 1.8459 0.7986 0.7986 1.1533 1.1533
0.7381 0.7381 0.9249 0.5422 0.5422 0.7922 0.7530 0.7530 0.5829 0.5829
0.5020 0.5020 0.0559 0.0559 0.3892 0.3892 0.4251 0.3609 0.2567 0.2567
0.3336 0.1663 0.1663 0.1730 0.1810 0.1885 0.2797 0.2797 0.2695 0.2695
0.2315 0.2315 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.15659156
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400122.77156929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72515018
PAW double counting = 61622.36861588 -60000.71904764
entropy T*S EENTRO = -0.00308298
eigenvalues EBANDS = -2514.40183670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29142273 eV
energy without entropy = -416.28833976 energy(sigma->0) = -416.29039508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17272
total energy-change (2. order) :-0.4316603E+00 (-0.1209825E-01)
number of electron 674.0000009 magnetization 1.9098613
augmentation part 200.2242236 magnetization 1.6932108
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.190355 electrons x Angstroem
Tr[quadrupol] -14404.958252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001060 eV
added-field ion interaction -11.299595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76748E+00 rms(broyden)= 0.76748E+00
rms(prec ) = 0.98796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8252
6.5502 3.3271 2.5565 2.5565 1.9718 1.9718 1.2578 1.2578 0.8830 0.8830
0.5175 0.5175 0.9027 0.7796 0.7300 0.7300 0.5545 0.5545 0.5820 0.5820
0.4582 0.4582 0.5106 0.5106 0.0548 0.0548 0.2779 0.2779 0.4137 0.3710
0.3384 0.1639 0.1732 0.1732 0.1855 0.1855 0.2625 0.2625 0.2776 0.2776
0.2730 0.2169 0.2360 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.35157001
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400111.67486169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43837928
PAW double counting = 61601.94841892 -59980.32444151
entropy T*S EENTRO = -0.00466624
eigenvalues EBANDS = -2524.81123807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72308306 eV
energy without entropy = -416.71841681 energy(sigma->0) = -416.72152764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15972
total energy-change (2. order) :-0.9566346E-01 (-0.3077890E-02)
number of electron 674.0000009 magnetization 0.4424285
augmentation part 200.2328615 magnetization 0.2917321
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.157863 electrons x Angstroem
Tr[quadrupol] -14404.354700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000729 eV
added-field ion interaction -9.370872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79639E+00 rms(broyden)= 0.79639E+00
rms(prec ) = 0.10288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8441
7.3690 2.5104 2.5104 2.3895 1.7498 1.7498 0.8660 1.0701 1.0701 0.9468
0.9468 0.9071 0.9071 0.6791 0.6791 0.1707 0.6251 0.6251 0.4719 0.4719
0.0015 0.3729 0.3729 0.4293 0.4293 0.0929 0.1231 0.3490 0.2771 0.2771
0.3106 0.1636 0.2926 0.1793 0.2692 0.2007 0.2069 0.2453 0.2258 0.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.28062412
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400096.85995655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41848485
PAW double counting = 61597.20246876 -59975.60467952
entropy T*S EENTRO = -0.00471703
eigenvalues EBANDS = -2541.60472740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81874652 eV
energy without entropy = -416.81402949 energy(sigma->0) = -416.81717418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16533
total energy-change (2. order) : 0.4936302E-02 (-0.1619856E-02)
number of electron 674.0000009 magnetization 0.5831062
augmentation part 200.2506660 magnetization 0.7974346
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.203415 electrons x Angstroem
Tr[quadrupol] -14404.849993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001211 eV
added-field ion interaction -12.074814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79703E+00 rms(broyden)= 0.79703E+00
rms(prec ) = 0.10315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8426
7.7821 2.5043 2.5043 2.3810 1.7701 1.7701 0.8920 1.0651 1.0651 0.9606
0.9606 0.9027 0.9027 0.6895 0.6895 0.1599 0.6334 0.6334 0.4818 0.4818
0.0008 0.4660 0.4660 0.3497 0.3497 0.0908 0.1406 0.3487 0.2260 0.2260
0.3190 0.2962 0.2962 0.1635 0.1752 0.2713 0.2030 0.2132 0.2270 0.2414
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.57620127
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400101.00955889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36302379
PAW double counting = 61578.33153767 -59956.79969986
entropy T*S EENTRO = -0.00339150
eigenvalues EBANDS = -2534.62567894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81381022 eV
energy without entropy = -416.81041872 energy(sigma->0) = -416.81267972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11060
total energy-change (2. order) : 0.2607156E-01 (-0.7199315E-04)
number of electron 674.0000009 magnetization 0.3646846
augmentation part 200.2487511 magnetization 0.5514918
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.203752 electrons x Angstroem
Tr[quadrupol] -14404.911596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001215 eV
added-field ion interaction -12.094849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78885E+00 rms(broyden)= 0.78885E+00
rms(prec ) = 0.10171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
8.4886 2.5690 2.5690 2.4996 1.7595 1.7595 0.9914 1.0414 1.0414 1.0024
1.0024 0.8890 0.8890 0.7045 0.7045 0.7087 0.0976 0.0208 0.6015 0.4749
0.4749 0.5201 0.5201 0.2099 0.2099 0.3246 0.3246 0.1300 0.1300 0.3619
0.3409 0.2978 0.2978 0.1608 0.1696 0.1736 0.2731 0.2002 0.2175 0.2269
0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.55616141
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400103.04252590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37656487
PAW double counting = 61580.95064191 -59959.41182282
entropy T*S EENTRO = -0.00383444
eigenvalues EBANDS = -2532.56667994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78773866 eV
energy without entropy = -416.78390422 energy(sigma->0) = -416.78646051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12772
total energy-change (2. order) :-0.6278743E-01 (-0.1763002E-03)
number of electron 674.0000009 magnetization 0.3474697
augmentation part 200.2541318 magnetization 0.5818168
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.201334 electrons x Angstroem
Tr[quadrupol] -14404.766346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001186 eV
added-field ion interaction -11.951327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80756E+00 rms(broyden)= 0.80756E+00
rms(prec ) = 0.10462E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
8.6290 2.6688 2.5007 2.5007 1.9277 1.9277 1.2845 0.9140 0.9140 0.9074
0.9074 0.9405 0.7625 0.7625 0.7822 0.7822 0.6099 0.6099 0.5826 0.2114
0.2114 0.0407 0.0407 0.4437 0.4437 0.3371 0.3371 0.3694 0.1431 0.1431
0.3399 0.3293 0.2889 0.2889 0.1635 0.1736 0.1836 0.1836 0.2744 0.2177
0.2266 0.2405 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.69971235
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400098.43047152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32432354
PAW double counting = 61578.69410168 -59957.17044935
entropy T*S EENTRO = -0.00336052
eigenvalues EBANDS = -2537.31813850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85052608 eV
energy without entropy = -416.84716556 energy(sigma->0) = -416.84940591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15458
total energy-change (2. order) :-0.1014005E+00 (-0.7206710E-03)
number of electron 674.0000009 magnetization 0.3649233
augmentation part 200.2630913 magnetization 0.5987024
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.176089 electrons x Angstroem
Tr[quadrupol] -14404.214827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000907 eV
added-field ion interaction -10.452738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84966E+00 rms(broyden)= 0.84966E+00
rms(prec ) = 0.11078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
9.1299 3.0166 2.3939 2.3939 2.0978 2.0978 1.3009 0.8226 0.8226 1.1337
1.0752 1.0752 0.9207 0.9207 0.7831 0.5532 0.5532 0.6639 0.0609 0.2608
0.2608 0.5737 0.3965 0.3965 0.0703 0.0703 0.4072 0.4072 0.1367 0.3004
0.3004 0.3555 0.3350 0.1623 0.1652 0.1786 0.2072 0.2072 0.2860 0.2770
0.2770 0.2267 0.2511 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.19858078
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400084.76839178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25396369
PAW double counting = 61579.58788597 -59958.07785439
entropy T*S EENTRO = -0.00291206
eigenvalues EBANDS = -2552.49695499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95192654 eV
energy without entropy = -416.94901448 energy(sigma->0) = -416.95095585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12490
total energy-change (2. order) :-0.3333842E-01 (-0.7090871E-04)
number of electron 674.0000009 magnetization 1.9119086
augmentation part 200.2669471 magnetization 2.1371216
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.165027 electrons x Angstroem
Tr[quadrupol] -14403.944158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000797 eV
added-field ion interaction -9.796124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87275E+00 rms(broyden)= 0.87275E+00
rms(prec ) = 0.11383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
2.1463 2.1463 2.4052 2.4052 1.9058 1.1699 1.2322 1.2322 1.0115 1.0115
1.0068 1.0068 0.8259 0.5587 0.5587 0.1611 0.6673 0.6130 0.6130 0.5149
0.4400 0.4400 0.0381 0.3489 0.3489 0.0855 0.3620 0.3217 0.3217 0.1531
0.1701 0.1701 0.1639 0.2212 0.2212 0.2502 0.2502 0.2721 0.2721 0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.85530486
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400078.60037069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24213068
PAW double counting = 61579.85768913 -59958.35350730
entropy T*S EENTRO = -0.00282088
eigenvalues EBANDS = -2559.33744701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98526495 eV
energy without entropy = -416.98244408 energy(sigma->0) = -416.98432466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1141972E+01 (-0.3418046E-01)
number of electron 674.0000009 magnetization 1.6733018
augmentation part 200.1587000 magnetization 1.5936409
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.366488 electrons x Angstroem
Tr[quadrupol] -14409.434209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003929 eV
added-field ion interaction -21.754940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47694E+00 rms(broyden)= 0.47690E+00
rms(prec ) = 0.49747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6991
2.4703 2.4703 1.9841 1.9841 1.9028 0.9931 1.2344 1.2344 1.2177 1.0050
1.0050 0.2888 0.9293 0.8891 0.6187 0.6187 0.6296 0.6296 0.6103 0.0354
0.5181 0.4506 0.4506 0.0917 0.3588 0.3588 0.3977 0.1327 0.3487 0.3216
0.3216 0.1549 0.1641 0.1641 0.1826 0.2683 0.2683 0.2693 0.2135 0.2461
0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.89335610
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400211.76852805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95958115
PAW double counting = 61618.58983454 -59996.82670441
entropy T*S EENTRO = -0.00006273
eigenvalues EBANDS = -2414.04452551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84329265 eV
energy without entropy = -415.84322993 energy(sigma->0) = -415.84327175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17247
total energy-change (2. order) :-0.8006435E+00 (-0.2304124E-02)
number of electron 674.0000009 magnetization 1.4121707
augmentation part 200.1609808 magnetization 1.3662519
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.354815 electrons x Angstroem
Tr[quadrupol] -14409.548232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003683 eV
added-field ion interaction -14.710242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41758E+00 rms(broyden)= 0.41758E+00
rms(prec ) = 0.44947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7049
2.4708 2.4708 2.0349 2.0349 1.7620 1.7620 0.6885 0.5564 1.0850 1.0850
0.9914 0.9914 1.0347 0.9963 0.6489 0.6489 0.7473 0.6527 0.5097 0.5097
0.0339 0.5250 0.4795 0.4795 0.0912 0.3438 0.3438 0.3788 0.1471 0.1471
0.1656 0.1656 0.1842 0.3357 0.3093 0.3093 0.2087 0.2271 0.2459 0.2625
0.2727 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.93830009
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400206.44889184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18709559
PAW double counting = 61612.07641617 -59990.30443546
entropy T*S EENTRO = -0.00069896
eigenvalues EBANDS = -2426.44547797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64393612 eV
energy without entropy = -416.64323717 energy(sigma->0) = -416.64370314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16989
total energy-change (2. order) :-0.1004575E+00 (-0.2580131E-02)
number of electron 674.0000009 magnetization 1.2583681
augmentation part 200.1733867 magnetization 1.2599303
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.292376 electrons x Angstroem
Tr[quadrupol] -14409.130891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002501 eV
added-field ion interaction -14.738627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32093E+00 rms(broyden)= 0.32092E+00
rms(prec ) = 0.34112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
2.0141 2.0141 2.4220 2.4220 1.8565 1.8565 0.9305 1.3673 1.3673 0.4358
1.0958 0.9965 0.8588 0.8588 0.5970 0.5970 0.7313 0.5974 0.5974 0.5811
0.5811 0.5215 0.0493 0.4250 0.4250 0.0938 0.2739 0.2739 0.3473 0.3473
0.3398 0.1571 0.1740 0.1740 0.1644 0.2151 0.2151 0.2705 0.2705 0.2358
0.2677 0.2677 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.91109733
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400196.47986358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08420408
PAW double counting = 61621.45946171 -59999.67847875
entropy T*S EENTRO = -0.00016635
eigenvalues EBANDS = -2436.39440428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74439358 eV
energy without entropy = -416.74422723 energy(sigma->0) = -416.74433813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16966
total energy-change (2. order) :-0.2481590E+00 (-0.2354808E-02)
number of electron 674.0000009 magnetization 1.2349521
augmentation part 200.1858160 magnetization 1.2211527
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.228686 electrons x Angstroem
Tr[quadrupol] -14408.401781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction -12.892646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23834E+00 rms(broyden)= 0.23833E+00
rms(prec ) = 0.25185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7259
1.8830 1.8830 2.4439 2.4439 1.3994 1.8134 1.8134 1.7176 1.7176 1.1024
0.2827 0.9760 0.7903 0.7903 0.5572 0.5572 0.8050 0.8050 0.7126 0.5930
0.5022 0.5022 0.5135 0.4490 0.4490 0.0540 0.3019 0.3019 0.1021 0.3939
0.1749 0.1749 0.1617 0.1617 0.1765 0.3398 0.3147 0.2168 0.2388 0.2751
0.2751 0.2583 0.2583 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.75804983
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400179.74621821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86211776
PAW double counting = 61628.20592655 -60006.43713328
entropy T*S EENTRO = 0.00033483
eigenvalues EBANDS = -2454.98938633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99255259 eV
energy without entropy = -416.99288742 energy(sigma->0) = -416.99266420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16868
total energy-change (2. order) :-0.2307067E+00 (-0.2948114E-02)
number of electron 674.0000009 magnetization 0.8481881
augmentation part 200.1837122 magnetization 0.7853831
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.239707 electrons x Angstroem
Tr[quadrupol] -14408.083349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001681 eV
added-field ion interaction -14.229170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22421E+00 rms(broyden)= 0.22421E+00
rms(prec ) = 0.24658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
2.3662 2.3662 1.1761 1.1761 1.6510 1.6510 1.3704 1.3704 1.2328 0.7230
0.7230 0.9100 0.9100 0.7723 0.7723 0.7556 0.6375 0.6375 0.0565 0.5010
0.4456 0.4456 0.4040 0.4040 0.3790 0.2901 0.2901 0.1706 0.1706 0.1617
0.1617 0.1820 0.2270 0.2270 0.2244 0.2953 0.2953 0.2757 0.2757 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.42137451
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400176.42669622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63510774
PAW double counting = 61630.49769917 -60008.74258681
entropy T*S EENTRO = -0.00022474
eigenvalues EBANDS = -2456.96168914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22325924 eV
energy without entropy = -417.22303450 energy(sigma->0) = -417.22318433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17555
total energy-change (2. order) :-0.9359592E-01 (-0.1290709E-01)
number of electron 674.0000009 magnetization 0.9624660
augmentation part 200.2023940 magnetization 0.9036860
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.175036 electrons x Angstroem
Tr[quadrupol] -14407.190045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000896 eV
added-field ion interaction -10.390244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19488E+00 rms(broyden)= 0.19488E+00
rms(prec ) = 0.20391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
2.4931 2.4931 1.1868 1.1868 1.5851 1.5851 1.4227 1.4227 1.2322 0.7638
0.7638 0.7679 0.7679 0.8689 0.8136 0.8136 0.7114 0.7114 0.0573 0.5280
0.3665 0.3665 0.4629 0.4420 0.4420 0.3909 0.3627 0.1674 0.1674 0.1610
0.1610 0.1765 0.2893 0.2893 0.2912 0.2129 0.2340 0.2340 0.2346 0.2717
0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.26108500
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400155.09959099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54969618
PAW double counting = 61636.18508227 -60014.45567446
entropy T*S EENTRO = 0.00090468
eigenvalues EBANDS = -2482.11211409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31685517 eV
energy without entropy = -417.31775984 energy(sigma->0) = -417.31715672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16436
total energy-change (2. order) :-0.1209383E+00 (-0.9740331E-03)
number of electron 674.0000009 magnetization 0.9077338
augmentation part 200.1842337 magnetization 0.7943157
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.244212 electrons x Angstroem
Tr[quadrupol] -14407.682849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001745 eV
added-field ion interaction -14.496562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19533E+00 rms(broyden)= 0.19533E+00
rms(prec ) = 0.20823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
2.4377 2.4377 1.1286 1.1286 1.4565 1.4565 1.5819 1.5819 1.3472 0.8152
0.8152 1.0921 0.9380 0.9380 0.7397 0.7397 0.7571 0.6183 0.6183 0.5167
0.0505 0.4516 0.4516 0.3477 0.3477 0.3976 0.1653 0.1653 0.3131 0.3131
0.3380 0.3121 0.1608 0.1639 0.1805 0.2075 0.2075 0.2411 0.2411 0.2561
0.2714 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.15391853
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400170.09663967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40872506
PAW double counting = 61631.77441035 -60010.03594761
entropy T*S EENTRO = 0.00075103
eigenvalues EBANDS = -2462.99676737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43779342 eV
energy without entropy = -417.43854446 energy(sigma->0) = -417.43804377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15958
total energy-change (2. order) :-0.1298055E-01 (-0.9604926E-03)
number of electron 674.0000009 magnetization 0.8438092
augmentation part 200.1798396 magnetization 0.7067569
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.263449 electrons x Angstroem
Tr[quadrupol] -14407.610612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002030 eV
added-field ion interaction -14.852481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20736E+00 rms(broyden)= 0.20736E+00
rms(prec ) = 0.22029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
2.6996 2.2851 2.2851 1.0605 1.0605 1.4858 1.4858 1.3502 1.3502 1.2058
0.8124 0.8124 0.9245 0.9245 0.8175 0.6917 0.6917 0.6893 0.6893 0.5660
0.0550 0.3306 0.3306 0.4614 0.4410 0.4410 0.3962 0.3741 0.3741 0.1609
0.1609 0.1637 0.1613 0.1805 0.2014 0.2014 0.2947 0.2947 0.2350 0.2454
0.2706 0.2601 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.79771347
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400169.04156707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37033901
PAW double counting = 61631.72326726 -60009.98314862
entropy T*S EENTRO = 0.00089278
eigenvalues EBANDS = -2463.67202705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45077397 eV
energy without entropy = -417.45166675 energy(sigma->0) = -417.45107156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14924
total energy-change (2. order) :-0.5360459E-02 (-0.4059614E-03)
number of electron 674.0000009 magnetization 0.7356504
augmentation part 200.1704255 magnetization 0.5949505
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.297116 electrons x Angstroem
Tr[quadrupol] -14407.960310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002583 eV
added-field ion interaction -14.977566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18725E+00 rms(broyden)= 0.18725E+00
rms(prec ) = 0.19757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
3.3032 2.3194 2.3194 1.0752 1.0752 1.5440 1.5440 1.4159 1.4159 1.1770
0.7915 0.7915 0.9566 0.9249 0.9249 0.7259 0.7259 0.6609 0.6609 0.6209
0.5248 0.0514 0.3683 0.3683 0.4566 0.4087 0.4087 0.3692 0.3692 0.1586
0.1586 0.1613 0.1649 0.1851 0.1899 0.2282 0.2282 0.2968 0.2968 0.2961
0.2255 0.2587 0.2587 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.67207716
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400175.79086025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35594649
PAW double counting = 61632.41268162 -60010.67174676
entropy T*S EENTRO = 0.00089465
eigenvalues EBANDS = -2456.78888360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45613443 eV
energy without entropy = -417.45702908 energy(sigma->0) = -417.45643265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14508
total energy-change (2. order) :-0.4531079E-01 (-0.4107677E-03)
number of electron 674.0000009 magnetization 0.6498428
augmentation part 200.1639188 magnetization 0.5165278
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.323385 electrons x Angstroem
Tr[quadrupol] -14408.225679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003059 eV
added-field ion interaction -15.336908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15906E+00 rms(broyden)= 0.15906E+00
rms(prec ) = 0.16609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7433
3.4968 2.7565 2.7565 1.5388 1.2764 1.2764 1.2284 1.2284 1.0596 0.8471
0.8471 0.8151 0.8151 0.8404 0.7907 0.7907 0.5405 0.5405 0.5747 0.5747
0.0471 0.4256 0.4256 0.1454 0.1454 0.4064 0.3505 0.3505 0.1621 0.1732
0.1732 0.1908 0.2992 0.2992 0.2954 0.2317 0.2317 0.2790 0.2438 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.31225764
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400180.59295664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30514966
PAW double counting = 61635.60577126 -60013.86640542
entropy T*S EENTRO = 0.00127494
eigenvalues EBANDS = -2451.62029291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50144522 eV
energy without entropy = -417.50272017 energy(sigma->0) = -417.50187020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14481
total energy-change (2. order) :-0.2994400E-01 (-0.7185344E-03)
number of electron 674.0000009 magnetization 0.5429772
augmentation part 200.1726982 magnetization 0.4273657
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.297273 electrons x Angstroem
Tr[quadrupol] -14408.345199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002585 eV
added-field ion interaction -7.889845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98453E-01 rms(broyden)= 0.98450E-01
rms(prec ) = 0.10345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7590
4.2403 2.6115 2.6115 1.7298 1.2722 1.2722 1.2338 1.2338 1.0950 0.9618
0.9618 0.8848 0.7897 0.7897 0.7903 0.7248 0.7248 0.5667 0.5667 0.5623
0.0554 0.1361 0.1361 0.4190 0.4190 0.4253 0.3848 0.3545 0.3545 0.1618
0.1720 0.1782 0.1782 0.2000 0.3015 0.3015 0.2956 0.2369 0.2775 0.2473
0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.75979523
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400174.24157219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27588071
PAW double counting = 61643.14836696 -60021.41235641
entropy T*S EENTRO = 0.00100220
eigenvalues EBANDS = -2465.41626196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53138922 eV
energy without entropy = -417.53239142 energy(sigma->0) = -417.53172328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12980
total energy-change (2. order) :-0.7040914E-01 (-0.1340874E-03)
number of electron 674.0000009 magnetization 0.3992298
augmentation part 200.1733379 magnetization 0.2942559
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.299903 electrons x Angstroem
Tr[quadrupol] -14408.407032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002631 eV
added-field ion interaction -4.380462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83411E-01 rms(broyden)= 0.83410E-01
rms(prec ) = 0.87689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7667
4.6734 2.5932 2.5932 1.7054 1.2593 1.2593 1.2634 1.2634 1.0887 1.0887
0.8040 0.8040 0.8027 0.8027 0.8466 0.8466 0.8048 0.6008 0.6008 0.0635
0.5631 0.5268 0.1813 0.1813 0.3815 0.3815 0.3558 0.3558 0.4002 0.3831
0.1637 0.1637 0.1658 0.1800 0.1954 0.2394 0.2394 0.2981 0.2625 0.2625
0.2757 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26913244
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400171.49059275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19955930
PAW double counting = 61647.84522425 -60026.09840603
entropy T*S EENTRO = 0.00124818
eigenvalues EBANDS = -2471.68172000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60179836 eV
energy without entropy = -417.60304654 energy(sigma->0) = -417.60221442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12484
total energy-change (2. order) :-0.6859037E-01 (-0.9660146E-04)
number of electron 674.0000009 magnetization 0.2880993
augmentation part 200.1706486 magnetization 0.2089490
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.324443 electrons x Angstroem
Tr[quadrupol] -14407.574087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003080 eV
added-field ion interaction -22.163210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63441E-01 rms(broyden)= 0.63441E-01
rms(prec ) = 0.70016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
5.1107 2.5860 2.5860 1.6476 1.1736 1.1736 1.3877 1.3877 0.8461 0.8461
1.1499 1.0919 0.8030 0.8030 0.8439 0.8439 0.7862 0.6239 0.6239 0.5791
0.0525 0.5187 0.4141 0.4141 0.4273 0.3963 0.3963 0.1363 0.2878 0.2878
0.1611 0.1695 0.1848 0.1953 0.1953 0.2406 0.2406 0.3256 0.3182 0.2943
0.2806 0.2478 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.48593560
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400172.68659509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12995692
PAW double counting = 61651.98508766 -60030.22479613
entropy T*S EENTRO = 0.00102535
eigenvalues EBANDS = -2452.71475929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67038873 eV
energy without entropy = -417.67141408 energy(sigma->0) = -417.67073052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11709
total energy-change (2. order) :-0.6977152E-01 (-0.4928097E-04)
number of electron 674.0000009 magnetization 0.2472529
augmentation part 200.1712372 magnetization 0.1889028
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.331742 electrons x Angstroem
Tr[quadrupol] -14407.080753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003220 eV
added-field ion interaction -30.580146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51433E-01 rms(broyden)= 0.51433E-01
rms(prec ) = 0.57249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7862
5.4417 2.4925 2.4925 1.7366 1.4700 1.4700 1.0331 1.0331 1.0287 1.0287
1.1498 1.1498 0.8455 0.8455 0.8368 0.8368 0.7610 0.7610 0.6240 0.5994
0.5994 0.5656 0.0540 0.3960 0.3960 0.3951 0.3951 0.3356 0.3356 0.1377
0.3169 0.3169 0.1582 0.1687 0.1890 0.1950 0.1950 0.2201 0.2468 0.2468
0.2944 0.2806 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.06885939
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400170.66364927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.05811145
PAW double counting = 61655.60706981 -60033.83702718
entropy T*S EENTRO = 0.00109550
eigenvalues EBANDS = -2446.32837621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74016026 eV
energy without entropy = -417.74125576 energy(sigma->0) = -417.74052542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.3463503E-01 (-0.4480400E-04)
number of electron 674.0000009 magnetization 0.2110944
augmentation part 200.1742036 magnetization 0.1605359
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.324561 electrons x Angstroem
Tr[quadrupol] -14406.835329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003082 eV
added-field ion interaction -32.823313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40695E-01 rms(broyden)= 0.40695E-01
rms(prec ) = 0.43911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
4.8456 2.4110 2.4110 1.6686 1.1406 1.1406 1.3465 1.1910 1.1910 0.9907
0.9907 0.8981 0.8981 0.8354 0.8354 0.7266 0.5955 0.5610 0.5610 0.0483
0.5141 0.3823 0.3823 0.4367 0.4204 0.3524 0.1379 0.1917 0.1917 0.1617
0.1696 0.1939 0.1939 0.3169 0.2837 0.2837 0.2830 0.2647 0.2647 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.82583072
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400167.92905370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02646601
PAW double counting = 61659.36591500 -60037.59301754
entropy T*S EENTRO = 0.00117192
eigenvalues EBANDS = -2446.82586396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77479529 eV
energy without entropy = -417.77596721 energy(sigma->0) = -417.77518593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.2466952E-01 (-0.2377603E-04)
number of electron 674.0000009 magnetization 0.1772160
augmentation part 200.1747670 magnetization 0.1323874
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.323450 electrons x Angstroem
Tr[quadrupol] -14406.730073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003061 eV
added-field ion interaction -33.676010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36773E-01 rms(broyden)= 0.36772E-01
rms(prec ) = 0.39220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
5.3364 2.4172 2.4172 1.7849 1.2118 1.2118 1.3511 1.2594 1.0464 1.0464
1.1599 0.9135 0.9135 0.8330 0.8330 0.7499 0.6415 0.0483 0.5954 0.5534
0.5534 0.3819 0.3819 0.4448 0.4448 0.3760 0.1338 0.3454 0.2345 0.2345
0.1614 0.1698 0.1870 0.1870 0.2052 0.3095 0.2271 0.2737 0.2737 0.2806
0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.97315461
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400166.85246443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00300792
PAW double counting = 61661.99689599 -60040.22658081
entropy T*S EENTRO = 0.00116366
eigenvalues EBANDS = -2447.04839801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79946481 eV
energy without entropy = -417.80062847 energy(sigma->0) = -417.79985270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.1067182E-01 (-0.2599180E-04)
number of electron 674.0000009 magnetization 0.1267466
augmentation part 200.1757754 magnetization 0.0874113
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.321288 electrons x Angstroem
Tr[quadrupol] -14406.669200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003020 eV
added-field ion interaction -33.450946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31186E-01 rms(broyden)= 0.31185E-01
rms(prec ) = 0.33701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8034
5.5321 2.5160 2.5160 1.7700 1.2986 1.2986 1.3500 1.2852 1.1298 1.1298
1.0048 1.0048 1.0295 0.8462 0.8462 0.8047 0.7080 0.0538 0.5975 0.5439
0.5439 0.3917 0.3917 0.4539 0.4539 0.4388 0.3551 0.1386 0.2387 0.2387
0.1610 0.1688 0.1821 0.2000 0.2000 0.2009 0.3308 0.3108 0.2734 0.2734
0.2596 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.19825963
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400165.69257587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99648991
PAW double counting = 61663.57580631 -60041.80969768
entropy T*S EENTRO = 0.00114596
eigenvalues EBANDS = -2448.43332115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81013663 eV
energy without entropy = -417.81128259 energy(sigma->0) = -417.81051861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.5986821E-02 (-0.2118324E-04)
number of electron 674.0000009 magnetization 0.0766504
augmentation part 200.1773432 magnetization 0.0456755
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.315984 electrons x Angstroem
Tr[quadrupol] -14406.568680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002921 eV
added-field ion interaction -32.898618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27953E-01 rms(broyden)= 0.27953E-01
rms(prec ) = 0.30778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
5.5253 2.9123 2.4792 1.4246 1.4246 1.7166 1.7166 1.3486 1.2194 1.1801
0.9434 0.9434 0.9489 0.8276 0.8276 0.8208 0.8208 0.6062 0.0579 0.5434
0.5223 0.5223 0.4145 0.4145 0.4463 0.4463 0.3976 0.1276 0.3558 0.2106
0.2106 0.1609 0.1710 0.1830 0.1933 0.1996 0.3286 0.2316 0.2599 0.2832
0.2800 0.2800 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.75068652
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400163.44272439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99307135
PAW double counting = 61664.76044720 -60042.99655558
entropy T*S EENTRO = 0.00111481
eigenvalues EBANDS = -2451.23591960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81612345 eV
energy without entropy = -417.81723826 energy(sigma->0) = -417.81649505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9936
total energy-change (2. order) :-0.2058394E-02 (-0.1706092E-04)
number of electron 674.0000009 magnetization 0.0456805
augmentation part 200.1786825 magnetization 0.0241770
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.311252 electrons x Angstroem
Tr[quadrupol] -14406.504424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002834 eV
added-field ion interaction -32.405972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25212E-01 rms(broyden)= 0.25212E-01
rms(prec ) = 0.28600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
5.5468 2.9464 2.4740 1.8989 1.8989 1.5455 1.5455 1.3688 1.2282 1.1444
0.9986 0.9986 0.8831 0.8831 0.9168 0.8963 0.8003 0.0519 0.6295 0.6083
0.4379 0.4379 0.5202 0.5202 0.4670 0.4670 0.4415 0.1302 0.1883 0.1883
0.3567 0.3424 0.1599 0.1720 0.1792 0.1975 0.1975 0.2377 0.2935 0.2935
0.2791 0.2791 0.2623 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.24341913
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400161.91042458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99606385
PAW double counting = 61665.54803794 -60043.78453964
entropy T*S EENTRO = 0.00110820
eigenvalues EBANDS = -2453.26560299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81818184 eV
energy without entropy = -417.81929004 energy(sigma->0) = -417.81855124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8682
total energy-change (2. order) :-0.7918594E-03 (-0.8209938E-05)
number of electron 674.0000009 magnetization 0.0399638
augmentation part 200.1795304 magnetization 0.0246324
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.307277 electrons x Angstroem
Tr[quadrupol] -14406.532901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002762 eV
added-field ion interaction -31.075383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22882E-01 rms(broyden)= 0.22882E-01
rms(prec ) = 0.25524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7747
3.6336 3.0842 2.3052 1.9380 1.7615 1.4632 1.0385 1.0385 1.1606 1.0143
1.0143 0.8861 0.8155 0.8155 0.8122 0.6643 0.6643 0.6475 0.0442 0.5171
0.5171 0.4400 0.4400 0.4088 0.1637 0.1637 0.1682 0.1773 0.1820 0.2049
0.2049 0.3392 0.3314 0.2470 0.3018 0.2906 0.2868 0.2626 0.2706 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.57408009
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400161.35181734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00079205
PAW double counting = 61666.26326011 -60044.49955183
entropy T*S EENTRO = 0.00112398
eigenvalues EBANDS = -2455.16061703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81897370 eV
energy without entropy = -417.82009768 energy(sigma->0) = -417.81934836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11733
total energy-change (2. order) : 0.1907001E-02 (-0.4431193E-04)
number of electron 674.0000009 magnetization 0.0375425
augmentation part 200.1836628 magnetization 0.0201002
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.288200 electrons x Angstroem
Tr[quadrupol] -14406.949916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002430 eV
added-field ion interaction -18.827466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22158E-01 rms(broyden)= 0.22157E-01
rms(prec ) = 0.23777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7730
3.6412 3.0932 2.3473 1.9856 1.7660 1.4639 1.0371 1.0371 1.1617 1.0446
1.0446 0.9986 0.8814 0.8814 0.6939 0.6939 0.6535 0.6535 0.0406 0.5329
0.5329 0.4660 0.4111 0.3723 0.3723 0.1622 0.1674 0.1674 0.1772 0.1823
0.1907 0.3418 0.3198 0.3198 0.2439 0.2439 0.2939 0.2820 0.2670 0.2670
0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.82232993
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400157.60324134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00132948
PAW double counting = 61666.89534486 -60045.13498273
entropy T*S EENTRO = 0.00116087
eigenvalues EBANDS = -2471.15276402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81706670 eV
energy without entropy = -417.81822757 energy(sigma->0) = -417.81745366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9346
total energy-change (2. order) : 0.1269915E-02 (-0.1822761E-04)
number of electron 674.0000009 magnetization 0.0214249
augmentation part 200.1843921 magnetization 0.0071300
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.282878 electrons x Angstroem
Tr[quadrupol] -14407.155077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002341 eV
added-field ion interaction -13.415824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18199E-01 rms(broyden)= 0.18198E-01
rms(prec ) = 0.20036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
3.8263 3.1027 2.3433 2.0089 1.8385 1.5057 1.0286 1.0286 1.1839 1.1127
1.1127 0.9972 0.9460 0.8000 0.7393 0.7393 0.0443 0.6385 0.6385 0.5607
0.5607 0.4199 0.4199 0.4615 0.4140 0.3968 0.1618 0.1657 0.1698 0.1769
0.1823 0.2023 0.2023 0.3424 0.3424 0.2435 0.2615 0.2682 0.2682 0.2998
0.2814 0.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.23405999
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400156.20628104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00880573
PAW double counting = 61666.98042089 -60045.22038531
entropy T*S EENTRO = 0.00113796
eigenvalues EBANDS = -2477.96731126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81579679 eV
energy without entropy = -417.81693475 energy(sigma->0) = -417.81617611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7853
total energy-change (2. order) :-0.5920249E-03 (-0.7620529E-05)
number of electron 674.0000009 magnetization 0.0095083
augmentation part 200.1855387 magnetization -0.0006713
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.278917 electrons x Angstroem
Tr[quadrupol] -14406.752361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002276 eV
added-field ion interaction -19.885435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16074E-01 rms(broyden)= 0.16074E-01
rms(prec ) = 0.18046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7846
3.8503 3.0745 2.3616 2.0260 1.7696 1.7696 1.2939 1.0102 1.0102 1.1582
1.0150 1.0150 1.0254 0.8081 0.8081 0.7214 0.0373 0.5563 0.5563 0.6322
0.6322 0.5554 0.5554 0.4928 0.4237 0.4111 0.1612 0.1641 0.1722 0.1767
0.1829 0.1953 0.3426 0.3426 0.2237 0.2495 0.2629 0.2629 0.2610 0.2990
0.2990 0.2822 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.76451454
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400154.90378450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01227898
PAW double counting = 61667.52655126 -60045.76843777
entropy T*S EENTRO = 0.00112362
eigenvalues EBANDS = -2472.80239119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81638881 eV
energy without entropy = -417.81751243 energy(sigma->0) = -417.81676335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7449
total energy-change (2. order) :-0.4936587E-03 (-0.5043608E-05)
number of electron 674.0000009 magnetization 0.0041319
augmentation part 200.1866432 magnetization -0.0028820
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.274866 electrons x Angstroem
Tr[quadrupol] -14406.541382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002210 eV
added-field ion interaction -22.876952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14217E-01 rms(broyden)= 0.14217E-01
rms(prec ) = 0.15874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8030
3.8487 2.9648 2.2563 2.1829 2.1829 1.9175 1.3479 1.3479 0.9958 0.9958
1.1765 1.0178 1.0178 0.8831 0.7938 0.7738 0.7264 0.7264 0.6489 0.6489
0.0336 0.5323 0.5323 0.4904 0.4181 0.4011 0.1613 0.1613 0.1684 0.1764
0.1823 0.1940 0.1940 0.3508 0.3508 0.3202 0.2502 0.2616 0.2665 0.2665
0.2807 0.2962 0.2962 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.77306352
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400153.72801323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01464208
PAW double counting = 61667.88698176 -60046.13047749
entropy T*S EENTRO = 0.00113754
eigenvalues EBANDS = -2470.98797290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81688247 eV
energy without entropy = -417.81802001 energy(sigma->0) = -417.81726165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8486
total energy-change (2. order) : 0.6650700E-04 (-0.9933387E-05)
number of electron 674.0000009 magnetization -0.0270355
augmentation part 200.1885663 magnetization -0.0315261
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.265933 electrons x Angstroem
Tr[quadrupol] -14406.429780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002069 eV
added-field ion interaction -22.926983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11741E-01 rms(broyden)= 0.11740E-01
rms(prec ) = 0.12778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7904
3.5356 2.8255 2.3312 1.8762 1.8762 1.3292 1.3292 1.2598 1.2306 0.8821
0.8821 0.9508 0.9508 0.7996 0.7996 0.7715 0.6701 0.6701 0.6061 0.6061
0.0331 0.4823 0.4823 0.4033 0.3605 0.3605 0.1626 0.1698 0.1749 0.1857
0.1857 0.1917 0.3252 0.2611 0.2611 0.2979 0.2651 0.2688 0.2818 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.72317308
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400151.62171086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01829428
PAW double counting = 61668.48726783 -60046.73310971
entropy T*S EENTRO = 0.00115437
eigenvalues EBANDS = -2473.04564121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81681596 eV
energy without entropy = -417.81797033 energy(sigma->0) = -417.81720075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13596
total energy-change (2. order) : 0.1620815E-03 (-0.1839572E-03)
number of electron 674.0000009 magnetization -0.0138649
augmentation part 200.1963810 magnetization -0.0066144
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.228476 electrons x Angstroem
Tr[quadrupol] -14406.011671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001527 eV
added-field ion interaction -21.742733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58282E-02 rms(broyden)= 0.58184E-02
rms(prec ) = 0.81625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
4.0011 2.8097 2.4004 1.8974 1.8974 1.3316 1.3316 1.2617 1.2213 0.8367
0.8367 1.0197 1.0197 0.8333 0.8333 0.7775 0.7775 0.0330 0.6387 0.6387
0.6229 0.5397 0.4688 0.4181 0.3750 0.3693 0.1629 0.1692 0.1725 0.1835
0.1855 0.1920 0.3304 0.3209 0.2605 0.2605 0.2946 0.2821 0.2821 0.2680
0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.90796559
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400142.57554981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03608185
PAW double counting = 61670.43832983 -60048.69323111
entropy T*S EENTRO = 0.00117816
eigenvalues EBANDS = -2483.28518464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81665388 eV
energy without entropy = -417.81783204 energy(sigma->0) = -417.81704660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8365
total energy-change (2. order) :-0.1287580E-02 (-0.5088744E-05)
number of electron 674.0000009 magnetization -0.0075785
augmentation part 200.1964927 magnetization -0.0039098
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.231036 electrons x Angstroem
Tr[quadrupol] -14406.405842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001562 eV
added-field ion interaction -13.025139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29745E-02 rms(broyden)= 0.29729E-02
rms(prec ) = 0.35944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8102
4.2793 2.8103 2.4040 1.9555 1.9555 1.3789 1.3789 1.2989 1.2989 1.1229
0.8788 0.8788 0.8931 0.8931 0.8777 0.7948 0.7948 0.6400 0.6400 0.0303
0.6043 0.5734 0.4566 0.4566 0.3978 0.3716 0.3562 0.1629 0.1691 0.1720
0.1850 0.1850 0.1903 0.3336 0.3083 0.2604 0.2604 0.2858 0.2820 0.2820
0.2655 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.62552526
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400141.28695657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03143106
PAW double counting = 61670.47443013 -60048.72834851
entropy T*S EENTRO = 0.00113666
eigenvalues EBANDS = -2493.28891574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81794146 eV
energy without entropy = -417.81907812 energy(sigma->0) = -417.81832035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7233
total energy-change (2. order) :-0.4550920E-03 (-0.2483826E-05)
number of electron 674.0000009 magnetization 0.0021503
augmentation part 200.1968876 magnetization 0.0048213
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.224181 electrons x Angstroem
Tr[quadrupol] -14406.105246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001470 eV
added-field ion interaction -17.989662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31160E-02 rms(broyden)= 0.31152E-02
rms(prec ) = 0.43206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
5.2234 2.8105 2.3833 1.9314 1.9314 1.8487 1.3460 1.3460 1.3134 1.1328
0.8634 0.8634 0.9696 0.9696 0.8041 0.7442 0.7442 0.7740 0.6436 0.6436
0.0298 0.6025 0.5511 0.4771 0.4086 0.3680 0.3680 0.1629 0.1685 0.1716
0.1801 0.1860 0.1903 0.3313 0.3173 0.3038 0.2595 0.2595 0.2897 0.2832
0.2613 0.2681 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.66109324
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400140.43981350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02973365
PAW double counting = 61670.28001196 -60048.53185262
entropy T*S EENTRO = 0.00114624
eigenvalues EBANDS = -2489.17247176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81839655 eV
energy without entropy = -417.81954280 energy(sigma->0) = -417.81877863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7050
total energy-change (2. order) :-0.3279816E-03 (-0.1915840E-05)
number of electron 674.0000009 magnetization 0.0042395
augmentation part 200.1970145 magnetization 0.0048900
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.218555 electrons x Angstroem
Tr[quadrupol] -14405.944308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001397 eV
added-field ion interaction -20.146488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51796E-02 rms(broyden)= 0.51793E-02
rms(prec ) = 0.76628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
5.6018 2.8335 2.4144 2.0230 2.0230 1.8467 1.4248 1.4248 1.3023 1.1271
0.8807 0.8807 0.9727 0.9727 0.7966 0.7966 0.7382 0.7382 0.6718 0.6718
0.0251 0.5966 0.5738 0.4695 0.4117 0.4117 0.3683 0.3683 0.1630 0.1693
0.1716 0.1779 0.1859 0.1895 0.3334 0.3116 0.2964 0.2913 0.2817 0.2584
0.2584 0.2561 0.2667 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.50433981
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400139.51205730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02790834
PAW double counting = 61670.16855094 -60048.41774034
entropy T*S EENTRO = 0.00117278
eigenvalues EBANDS = -2487.94465501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81872453 eV
energy without entropy = -417.81989731 energy(sigma->0) = -417.81911546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6326
total energy-change (2. order) :-0.1655933E-03 (-0.6528680E-06)
number of electron 674.0000009 magnetization 0.0032418
augmentation part 200.1969922 magnetization 0.0031704
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.217811 electrons x Angstroem
Tr[quadrupol] -14405.896038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001388 eV
added-field ion interaction -20.727812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33857E-02 rms(broyden)= 0.33855E-02
rms(prec ) = 0.50467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8378
5.0107 2.9709 2.2781 2.0459 1.7428 1.3510 1.3510 1.1652 1.1652 1.2631
0.9760 0.9760 0.8680 0.8680 0.7862 0.7862 0.6839 0.0273 0.5925 0.5619
0.5619 0.4908 0.4406 0.3799 0.3799 0.1712 0.1712 0.1802 0.1886 0.1934
0.2018 0.3592 0.3302 0.3190 0.2974 0.2974 0.2655 0.2688 0.2726 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.92302570
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400139.16104510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02641009
PAW double counting = 61670.06730548 -60048.31541369
entropy T*S EENTRO = 0.00115600
eigenvalues EBANDS = -2487.71408487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81889013 eV
energy without entropy = -417.82004612 energy(sigma->0) = -417.81927546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5704
total energy-change (2. order) : 0.4671205E-04 (-0.3245749E-06)
number of electron 674.0000009 magnetization 0.0046831
augmentation part 200.1968707 magnetization 0.0046814
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.218178 electrons x Angstroem
Tr[quadrupol] -14405.861795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001393 eV
added-field ion interaction -21.413679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22001E-02 rms(broyden)= 0.21998E-02
rms(prec ) = 0.31781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
5.2853 2.9303 2.1907 2.1907 1.7802 1.4513 1.4513 1.2848 1.2234 1.2234
0.9436 0.9436 0.8936 0.8936 0.7994 0.7994 0.0236 0.6896 0.5712 0.5712
0.5701 0.5102 0.4608 0.4225 0.4225 0.1702 0.1702 0.1797 0.1871 0.1941
0.1996 0.3567 0.2622 0.2622 0.2697 0.2736 0.2937 0.3305 0.3126 0.3126
0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.23715421
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400139.19490320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02610975
PAW double counting = 61669.99208197 -60048.24055733
entropy T*S EENTRO = 0.00115449
eigenvalues EBANDS = -2486.99363955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81884342 eV
energy without entropy = -417.81999790 energy(sigma->0) = -417.81922824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6248
total energy-change (2. order) :-0.4921056E-04 (-0.6703042E-06)
number of electron 674.0000009 magnetization 0.0041619
augmentation part 200.1968916 magnetization 0.0038321
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.217831 electrons x Angstroem
Tr[quadrupol] -14405.851619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001388 eV
added-field ion interaction -21.379640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75224E-03 rms(broyden)= 0.75138E-03
rms(prec ) = 0.10584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
5.5962 2.8494 2.1616 2.1616 2.1900 1.8196 1.4382 1.2203 1.2203 1.2212
0.9103 0.9103 0.9786 0.9786 0.8994 0.0144 0.7181 0.6639 0.6639 0.5734
0.5734 0.5727 0.4732 0.4362 0.4201 0.1700 0.1700 0.1798 0.1873 0.1924
0.1996 0.3795 0.3484 0.2602 0.2602 0.2695 0.2727 0.2810 0.2902 0.3236
0.3172 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.27119689
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.94581402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02517287
PAW double counting = 61670.02139794 -60048.26922568
entropy T*S EENTRO = 0.00114134
eigenvalues EBANDS = -2487.27651821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81889263 eV
energy without entropy = -417.82003396 energy(sigma->0) = -417.81927307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4918
total energy-change (2. order) :-0.7806705E-04 (-0.3040464E-06)
number of electron 674.0000009 magnetization 0.0030929
augmentation part 200.1969495 magnetization 0.0029431
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.217453 electrons x Angstroem
Tr[quadrupol] -14405.847633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001383 eV
added-field ion interaction -21.342523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56863E-03 rms(broyden)= 0.56778E-03
rms(prec ) = 0.64794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8696
5.9490 2.8671 2.2695 2.2695 2.2828 1.7831 1.4144 1.2198 1.2198 1.2386
1.1717 0.9191 0.9191 0.9121 0.9121 0.7143 0.7143 0.7113 0.0141 0.6049
0.5655 0.5655 0.4689 0.4689 0.4135 0.4135 0.1700 0.1700 0.1799 0.1873
0.1974 0.1924 0.3627 0.3399 0.3288 0.2928 0.2608 0.2608 0.2659 0.2744
0.2744 0.3142 0.3180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.30831904
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.78488719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02456368
PAW double counting = 61670.07957495 -60048.32727412
entropy T*S EENTRO = 0.00114245
eigenvalues EBANDS = -2487.47416575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81897069 eV
energy without entropy = -417.82011315 energy(sigma->0) = -417.81935151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3897
total energy-change (2. order) :-0.1208778E-03 (-0.1317481E-06)
number of electron 674.0000009 magnetization 0.0021644
augmentation part 200.1969548 magnetization 0.0020863
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.217230 electrons x Angstroem
Tr[quadrupol] -14405.845061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001381 eV
added-field ion interaction -21.320613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32689E-03 rms(broyden)= 0.32568E-03
rms(prec ) = 0.38437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
6.1269 2.9222 2.3217 2.3217 2.3101 1.6657 1.4870 1.4019 1.4019 1.2916
1.1129 0.9381 0.9381 0.8611 0.8611 0.7473 0.7473 0.7154 0.0151 0.6201
0.5846 0.5846 0.4962 0.4962 0.4241 0.4241 0.3815 0.1699 0.1699 0.1798
0.1873 0.1965 0.1921 0.3477 0.3292 0.3292 0.3186 0.2968 0.2580 0.2580
0.2838 0.2802 0.2660 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.33023202
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.67410190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02410343
PAW double counting = 61670.13758109 -60048.38552814
entropy T*S EENTRO = 0.00114196
eigenvalues EBANDS = -2487.60627628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81909157 eV
energy without entropy = -417.82023354 energy(sigma->0) = -417.81947223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3833
total energy-change (2. order) :-0.8018996E-04 (-0.1033191E-06)
number of electron 674.0000009 magnetization 0.0020467
augmentation part 200.1969237 magnetization 0.0020390
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.217020 electrons x Angstroem
Tr[quadrupol] -14405.842815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction -21.300062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16392E-03 rms(broyden)= 0.16146E-03
rms(prec ) = 0.17899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
5.4163 2.2831 2.2831 2.1251 1.8578 1.5618 1.4048 1.3415 1.2139 1.1854
1.0196 0.9210 0.9210 0.8849 0.0116 0.7628 0.6953 0.6953 0.6154 0.6154
0.5020 0.4881 0.4718 0.3920 0.1746 0.1842 0.1842 0.1939 0.1989 0.3559
0.3332 0.3332 0.3173 0.3099 0.2955 0.2628 0.2628 0.2606 0.2666 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.35078563
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.58129508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02374723
PAW double counting = 61670.20029371 -60048.44846014
entropy T*S EENTRO = 0.00113929
eigenvalues EBANDS = -2487.71913867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81917176 eV
energy without entropy = -417.82031105 energy(sigma->0) = -417.81955152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3230
total energy-change (2. order) :-0.5357476E-04 (-0.5508393E-07)
number of electron 674.0000009 magnetization 0.0012523
augmentation part 200.1969189 magnetization 0.0012311
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.216731 electrons x Angstroem
Tr[quadrupol] -14405.841796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction -21.271683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17761E-03 rms(broyden)= 0.17542E-03
rms(prec ) = 0.19626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8520
5.4505 2.5344 2.5344 2.1543 1.9043 1.5610 1.4057 1.3493 1.2139 1.1873
1.0167 0.9297 0.9297 0.8960 0.0119 0.7523 0.7046 0.7046 0.6312 0.6312
0.5054 0.4878 0.4722 0.4120 0.3863 0.1738 0.1830 0.1830 0.1926 0.2004
0.3415 0.3296 0.3296 0.3161 0.3053 0.2958 0.2510 0.2638 0.2638 0.2704
0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.37916791
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.51130150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02360200
PAW double counting = 61670.25176163 -60048.50003738
entropy T*S EENTRO = 0.00114058
eigenvalues EBANDS = -2487.81731483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81922534 eV
energy without entropy = -417.82036591 energy(sigma->0) = -417.81960553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.5136093E-04 (-0.4337129E-07)
number of electron 674.0000009 magnetization 0.0002987
augmentation part 200.1969256 magnetization 0.0003672
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.216705 electrons x Angstroem
Tr[quadrupol] -14405.873717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction -20.622520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15221E-03 rms(broyden)= 0.14965E-03
rms(prec ) = 0.16915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8616
5.4267 3.0226 2.6614 2.1524 1.9439 1.5564 1.4560 1.3552 1.2083 1.1837
0.9986 0.9986 0.9933 0.9197 0.7654 0.7266 0.6893 0.6893 0.0129 0.5911
0.5911 0.5145 0.4603 0.4773 0.3925 0.1728 0.1808 0.1832 0.1926 0.1974
0.2014 0.3454 0.3327 0.3327 0.3167 0.3056 0.2561 0.2648 0.2648 0.2969
0.2872 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.02833133
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.45342727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02342981
PAW double counting = 61670.28807832 -60048.53639413
entropy T*S EENTRO = 0.00113960
eigenvalues EBANDS = -2488.52419061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81927670 eV
energy without entropy = -417.82041629 energy(sigma->0) = -417.81965656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) :-0.5985118E-04 (-0.1841008E-06)
number of electron 674.0000009 magnetization 0.0006078
augmentation part 200.1968656 magnetization 0.0008068
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.218394 electrons x Angstroem
Tr[quadrupol] -14406.465028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001395 eV
added-field ion interaction -9.054388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15438E-02 rms(broyden)= 0.15435E-02
rms(prec ) = 0.22878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8724
5.4154 3.1828 2.6968 2.2632 1.8885 1.5902 1.5286 1.4395 1.3447 1.1739
1.0832 0.9903 0.9903 0.9162 0.9162 0.7784 0.0133 0.6878 0.6878 0.6567
0.5474 0.5261 0.5261 0.4774 0.4299 0.3863 0.1722 0.1798 0.1814 0.1872
0.1933 0.1997 0.3445 0.3326 0.3326 0.3135 0.3045 0.2966 0.2545 0.2827
0.2649 0.2649 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.59644199
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.39372022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02325075
PAW double counting = 61670.31615265 -60048.56446900
entropy T*S EENTRO = 0.00113050
eigenvalues EBANDS = -2500.15187948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81933655 eV
energy without entropy = -417.82046705 energy(sigma->0) = -417.81971338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2740
total energy-change (2. order) :-0.1662871E-04 (-0.2023463E-07)
number of electron 674.0000009 magnetization 0.0006217
augmentation part 200.1969054 magnetization 0.0008082
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.217202 electrons x Angstroem
Tr[quadrupol] -14406.170586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001380 eV
added-field ion interaction -14.837394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19597E-03 rms(broyden)= 0.19366E-03
rms(prec ) = 0.27877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
5.4074 3.4109 2.7228 2.3778 1.7803 1.5895 1.5399 1.5399 1.3364 1.1939
1.1504 1.0257 1.0257 0.9282 0.8803 0.8021 0.0047 0.6872 0.6872 0.6609
0.5525 0.5525 0.5330 0.4755 0.4302 0.1713 0.1780 0.1821 0.1821 0.1925
0.2006 0.3854 0.3587 0.3334 0.3334 0.3308 0.3142 0.3044 0.2950 0.2545
0.2645 0.2645 0.2811 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.81345093
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.40585601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02331248
PAW double counting = 61670.32183570 -60048.57012730
entropy T*S EENTRO = 0.00113962
eigenvalues EBANDS = -2494.35686485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81935318 eV
energy without entropy = -417.82049279 energy(sigma->0) = -417.81973305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2758
total energy-change (2. order) :-0.2958974E-04 (-0.2036905E-07)
number of electron 674.0000009 magnetization 0.0009615
augmentation part 200.1968944 magnetization 0.0011317
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.217840 electrons x Angstroem
Tr[quadrupol] -14406.598337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001388 eV
added-field ion interaction -6.431592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57081E-03 rms(broyden)= 0.57013E-03
rms(prec ) = 0.83994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8722
5.2500 3.0835 2.3417 2.0866 1.9437 1.5497 1.5497 1.3611 1.2291 1.2291
1.1587 0.9629 0.9629 0.8424 0.8424 0.0065 0.6666 0.6666 0.5386 0.5575
0.4743 0.4608 0.4446 0.3944 0.1786 0.1786 0.1872 0.2057 0.2094 0.3607
0.3461 0.3461 0.2427 0.3234 0.3123 0.2982 0.2889 0.2638 0.2717 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21924465
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.38967096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02323114
PAW double counting = 61670.32537367 -60048.57363817
entropy T*S EENTRO = 0.00113681
eigenvalues EBANDS = -2502.77881618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81938277 eV
energy without entropy = -417.82051958 energy(sigma->0) = -417.81976170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.2774977E-04 (-0.1895604E-07)
number of electron 674.0000009 magnetization 0.0008487
augmentation part 200.1969182 magnetization 0.0008455
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.217637 electrons x Angstroem
Tr[quadrupol] -14406.827030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001386 eV
added-field ion interaction -1.880168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29466E-03 rms(broyden)= 0.29333E-03
rms(prec ) = 0.42955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
5.7544 3.5271 2.3414 2.1621 2.1621 1.5019 1.5019 1.5491 1.2675 1.2154
1.1958 0.9779 0.9779 0.8784 0.8784 0.0059 0.6724 0.6724 0.5988 0.5515
0.5001 0.5001 0.4862 0.4304 0.3984 0.1731 0.1798 0.1872 0.2020 0.2122
0.3506 0.3506 0.2426 0.3253 0.3106 0.3048 0.3048 0.2638 0.2717 0.2717
0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.77067181
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.34936062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02307580
PAW double counting = 61670.32542883 -60048.57366692
entropy T*S EENTRO = 0.00113863
eigenvalues EBANDS = -2507.37045429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81941052 eV
energy without entropy = -417.82054914 energy(sigma->0) = -417.81979006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3860
total energy-change (2. order) :-0.2873454E-04 (-0.8120591E-07)
number of electron 674.0000009 magnetization 0.0007432
augmentation part 200.1969553 magnetization 0.0007175
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.217011 electrons x Angstroem
Tr[quadrupol] -14406.956860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction 0.715152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32855E-03 rms(broyden)= 0.32731E-03
rms(prec ) = 0.49171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9119
6.1035 3.7198 2.3659 2.2936 2.0775 1.5774 1.5774 1.5208 1.3019 1.1840
1.1840 1.0156 0.9395 0.9395 0.9002 0.8061 0.0059 0.6733 0.6733 0.5480
0.5480 0.4844 0.4844 0.4312 0.3941 0.1732 0.1798 0.1876 0.2012 0.2109
0.3649 0.3460 0.2438 0.3364 0.3111 0.3111 0.3108 0.2664 0.2664 0.2718
0.2773 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36600002
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.31209869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02295298
PAW double counting = 61670.32639455 -60048.57459115
entropy T*S EENTRO = 0.00114187
eigenvalues EBANDS = -2510.00299508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81943925 eV
energy without entropy = -417.82058112 energy(sigma->0) = -417.81981987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2789
total energy-change (2. order) :-0.1027473E-04 (-0.2343384E-07)
number of electron 674.0000009 magnetization 0.0004806
augmentation part 200.1969632 magnetization 0.0004574
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.216716 electrons x Angstroem
Tr[quadrupol] -14406.988697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction 1.360783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48345E-03 rms(broyden)= 0.48265E-03
rms(prec ) = 0.72551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
6.0896 4.1617 2.3624 2.1828 1.8957 1.8957 1.6812 1.5316 1.3242 1.1905
1.1905 1.1570 0.9431 0.9431 0.8935 0.8199 0.0071 0.6669 0.6669 0.5814
0.5814 0.5125 0.4680 0.4557 0.4557 0.3982 0.1738 0.1794 0.1849 0.1991
0.2108 0.3648 0.2281 0.3413 0.2574 0.3205 0.3119 0.3119 0.2721 0.2721
0.2971 0.2935 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01163454
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.29103921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02289120
PAW double counting = 61670.32426950 -60048.57242726
entropy T*S EENTRO = 0.00114342
eigenvalues EBANDS = -2510.66967796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81944953 eV
energy without entropy = -417.82059295 energy(sigma->0) = -417.81983067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.4934562E-05 (-0.6887073E-08)
number of electron 674.0000009 magnetization 0.0004806
augmentation part 200.1969632 magnetization 0.0004574
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.216659 electrons x Angstroem
Tr[quadrupol] -14407.021061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001373 eV
added-field ion interaction 2.006855 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65770703
Ewald energy TEWEN = 350198.40312294
-Hartree energ DENC = -400138.28248924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02286865
PAW double counting = 61670.32674136 -60048.57490663
entropy T*S EENTRO = 0.00114245
eigenvalues EBANDS = -2511.32427434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81945446 eV
energy without entropy = -417.82059691 energy(sigma->0) = -417.81983528
--------------------------------------------------------------------------------------------------------
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 -73.8089 2 -73.8025 3 -73.8160 4 -73.7955 5 -73.8149
6 -73.7877 7 -73.8059 8 -73.8118 9 -73.7846 10 -73.8020
11 -73.7981 12 -73.8020 13 -73.7893 14 -73.7899 15 -73.8049
16 -73.7967 17 -74.3193 18 -74.3200 19 -74.3282 20 -74.3154
21 -74.3136 22 -74.3201 23 -74.3185 24 -74.3033 25 -74.3243
26 -74.3304 27 -74.3112 28 -74.3000 29 -74.3320 30 -74.3207
31 -74.2932 32 -74.3290 33 -74.3327 34 -74.2965 35 -74.3415
36 -74.3166 37 -74.2996 38 -74.3139 39 -74.3134 40 -74.3076
41 -74.3191 42 -74.3302 43 -74.3312 44 -74.3122 45 -74.3124
46 -74.3181 47 -74.3188 48 -74.3049 49 -73.9717 50 -73.7678
51 -73.9663 52 -73.7797 53 -73.8087 54 -73.8224 55 -73.8102
56 -73.8282 57 -73.7797 58 -73.8013 59 -73.8133 60 -73.8118
61 -73.8358 62 -73.7974 63 -73.8374 64 -73.8273 65 -40.9426
66 -40.5986 67 -39.9544 68 -40.3387 69 -77.4676 70 -76.8334
71 -76.7560 72 -76.7057 73 -94.9833
E-fermi : -0.1572 XC(G=0): -5.1588 alpha+bet : -5.3808
Fermi energy: -0.1572249997
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5171 1.00000
2 -21.9529 1.00000
3 -21.2705 1.00000
4 -21.0888 1.00000
5 -10.6520 1.00000
6 -9.7419 1.00000
7 -9.6686 1.00000
8 -9.0956 1.00000
9 -8.3891 1.00000
10 -7.9110 1.00000
11 -7.9057 1.00000
12 -7.9019 1.00000
13 -7.8995 1.00000
14 -7.8959 1.00000
15 -7.8916 1.00000
16 -7.3079 1.00000
17 -7.2389 1.00000
18 -7.2188 1.00000
19 -6.9750 1.00000
20 -6.9727 1.00000
21 -6.9697 1.00000
22 -6.8371 1.00000
23 -6.8305 1.00000
24 -6.8296 1.00000
25 -6.8275 1.00000
26 -6.8241 1.00000
27 -6.8192 1.00000
28 -6.8119 1.00000
29 -6.8100 1.00000
30 -6.8087 1.00000
31 -6.7686 1.00000
32 -6.7481 1.00000
33 -6.5075 1.00000
34 -6.3696 1.00000
35 -6.3653 1.00000
36 -6.3592 1.00000
37 -6.0830 1.00000
38 -6.0761 1.00000
39 -6.0714 1.00000
40 -6.0691 1.00000
41 -6.0672 1.00000
42 -6.0628 1.00000
43 -6.0626 1.00000
44 -6.0619 1.00000
45 -6.0565 1.00000
46 -6.0529 1.00000
47 -6.0521 1.00000
48 -6.0506 1.00000
49 -6.0474 1.00000
50 -6.0457 1.00000
51 -6.0437 1.00000
52 -5.9730 1.00000
53 -5.9685 1.00000
54 -5.9669 1.00000
55 -5.9093 1.00000
56 -5.9019 1.00000
57 -5.8966 1.00000
58 -5.8910 1.00000
59 -5.8908 1.00000
60 -5.8858 1.00000
61 -5.7386 1.00000
62 -5.7269 1.00000
63 -5.7144 1.00000
64 -5.7110 1.00000
65 -5.7080 1.00000
66 -5.7042 1.00000
67 -5.5903 1.00000
68 -5.5825 1.00000
69 -5.5772 1.00000
70 -5.5742 1.00000
71 -5.5710 1.00000
72 -5.5684 1.00000
73 -5.4439 1.00000
74 -5.2446 1.00000
75 -5.2324 1.00000
76 -5.2320 1.00000
77 -5.2268 1.00000
78 -5.2260 1.00000
79 -5.2205 1.00000
80 -5.1590 1.00000
81 -5.1379 1.00000
82 -5.1347 1.00000
83 -5.1069 1.00000
84 -5.0693 1.00000
85 -5.0670 1.00000
86 -5.0655 1.00000
87 -5.0599 1.00000
88 -5.0364 1.00000
89 -5.0328 1.00000
90 -5.0327 1.00000
91 -5.0261 1.00000
92 -5.0245 1.00000
93 -5.0193 1.00000
94 -5.0146 1.00000
95 -4.7996 1.00000
96 -4.6571 1.00000
97 -4.6235 1.00000
98 -4.6207 1.00000
99 -4.6183 1.00000
100 -4.6060 1.00000
101 -4.5982 1.00000
102 -4.5764 1.00000
103 -4.5702 1.00000
104 -4.5688 1.00000
105 -4.5659 1.00000
106 -4.5612 1.00000
107 -4.5550 1.00000
108 -4.5525 1.00000
109 -4.5508 1.00000
110 -4.5500 1.00000
111 -4.5423 1.00000
112 -4.5348 1.00000
113 -4.4989 1.00000
114 -4.4358 1.00000
115 -4.4267 1.00000
116 -4.4244 1.00000
117 -4.4169 1.00000
118 -4.4165 1.00000
119 -4.3617 1.00000
120 -4.2834 1.00000
121 -4.1524 1.00000
122 -4.1472 1.00000
123 -4.1408 1.00000
124 -4.1368 1.00000
125 -4.1307 1.00000
126 -4.1257 1.00000
127 -4.1215 1.00000
128 -4.1175 1.00000
129 -4.0772 1.00000
130 -4.0579 1.00000
131 -4.0545 1.00000
132 -4.0449 1.00000
133 -4.0271 1.00000
134 -4.0116 1.00000
135 -3.9880 1.00000
136 -3.9803 1.00000
137 -3.9728 1.00000
138 -3.9682 1.00000
139 -3.9657 1.00000
140 -3.9091 1.00000
141 -3.8541 1.00000
142 -3.8451 1.00000
143 -3.8367 1.00000
144 -3.8343 1.00000
145 -3.8316 1.00000
146 -3.8148 1.00000
147 -3.8103 1.00000
148 -3.8086 1.00000
149 -3.8021 1.00000
150 -3.6983 1.00000
151 -3.6969 1.00000
152 -3.6116 1.00000
153 -3.6033 1.00000
154 -3.6028 1.00000
155 -3.5986 1.00000
156 -3.5887 1.00000
157 -3.5808 1.00000
158 -3.5039 1.00000
159 -3.4948 1.00000
160 -3.4902 1.00000
161 -3.3839 1.00000
162 -3.3669 1.00000
163 -3.3549 1.00000
164 -3.3503 1.00000
165 -3.3489 1.00000
166 -3.3454 1.00000
167 -3.3336 1.00000
168 -3.2783 1.00000
169 -3.2695 1.00000
170 -3.2503 1.00000
171 -3.2491 1.00000
172 -3.2410 1.00000
173 -3.2348 1.00000
174 -3.2321 1.00000
175 -3.2225 1.00000
176 -3.1948 1.00000
177 -3.1808 1.00000
178 -3.1730 1.00000
179 -3.1620 1.00000
180 -3.1567 1.00000
181 -3.1543 1.00000
182 -3.1520 1.00000
183 -3.1500 1.00000
184 -3.1487 1.00000
185 -3.1466 1.00000
186 -3.1437 1.00000
187 -3.1416 1.00000
188 -3.1369 1.00000
189 -3.1286 1.00000
190 -3.1239 1.00000
191 -3.1203 1.00000
192 -3.1180 1.00000
193 -3.1105 1.00000
194 -3.1056 1.00000
195 -3.1009 1.00000
196 -3.0236 1.00000
197 -3.0204 1.00000
198 -3.0156 1.00000
199 -3.0090 1.00000
200 -3.0064 1.00000
201 -3.0014 1.00000
202 -2.9757 1.00000
203 -2.9628 1.00000
204 -2.9576 1.00000
205 -2.9387 1.00000
206 -2.9290 1.00000
207 -2.9217 1.00000
208 -2.8877 1.00000
209 -2.8556 1.00000
210 -2.8533 1.00000
211 -2.8448 1.00000
212 -2.8344 1.00000
213 -2.8324 1.00000
214 -2.8216 1.00000
215 -2.8156 1.00000
216 -2.8082 1.00000
217 -2.7253 1.00000
218 -2.6847 1.00000
219 -2.4430 1.00000
220 -2.4404 1.00000
221 -2.4370 1.00000
222 -2.4323 1.00000
223 -2.4261 1.00000
224 -2.4236 1.00000
225 -2.3874 1.00000
226 -2.3849 1.00000
227 -2.3803 1.00000
228 -2.3767 1.00000
229 -2.3755 1.00000
230 -2.3672 1.00000
231 -2.3181 1.00000
232 -2.3124 1.00000
233 -2.3076 1.00000
234 -2.2592 1.00000
235 -2.2486 1.00000
236 -2.2369 1.00000
237 -2.1737 1.00000
238 -2.1718 1.00000
239 -2.1679 1.00000
240 -2.1611 1.00000
241 -2.1586 1.00000
242 -2.1459 1.00000
243 -2.0974 1.00000
244 -2.0947 1.00000
245 -2.0898 1.00000
246 -2.0866 1.00000
247 -2.0501 1.00000
248 -1.9873 1.00000
249 -1.8094 1.00000
250 -1.7987 1.00000
251 -1.7964 1.00000
252 -1.7769 1.00000
253 -1.7735 1.00000
254 -1.7692 1.00000
255 -1.7307 1.00000
256 -1.7282 1.00000
257 -1.7263 1.00000
258 -1.7100 1.00000
259 -1.7077 1.00000
260 -1.7047 1.00000
261 -1.7000 1.00000
262 -1.6939 1.00000
263 -1.6729 1.00000
264 -1.6716 1.00000
265 -1.6667 1.00000
266 -1.6651 1.00000
267 -1.6586 1.00000
268 -1.6523 1.00000
269 -1.5095 1.00000
270 -1.4987 1.00000
271 -1.4976 1.00000
272 -1.4816 1.00000
273 -1.4773 1.00000
274 -1.4727 1.00000
275 -1.4492 1.00000
276 -1.4459 1.00000
277 -1.4301 1.00000
278 -1.4222 1.00000
279 -1.4136 1.00000
280 -1.3957 1.00000
281 -1.3796 1.00000
282 -1.3725 1.00000
283 -1.3693 1.00000
284 -1.3647 1.00000
285 -1.3374 1.00000
286 -1.3323 1.00000
287 -1.3037 1.00000
288 -1.2316 1.00000
289 -1.2232 1.00000
290 -1.2141 1.00000
291 -1.2085 1.00000
292 -1.2068 1.00000
293 -1.1993 1.00000
294 -1.1912 1.00000
295 -1.1067 1.00000
296 -1.1012 1.00000
297 -1.0952 1.00000
298 -0.9252 1.00000
299 -0.9207 1.00000
300 -0.8785 1.00000
301 -0.7151 1.00000
302 -0.7057 1.00000
303 -0.6979 1.00000
304 -0.6873 1.00000
305 -0.6842 1.00000
306 -0.6805 1.00000
307 -0.6291 1.00000
308 -0.6258 1.00000
309 -0.5926 1.00000
310 -0.5056 1.00000
311 -0.4951 1.00000
312 -0.4915 1.00000
313 -0.4855 1.00000
314 -0.4543 1.00000
315 -0.4309 1.00000
316 -0.3771 1.00000
317 -0.3617 1.00000
318 -0.3276 1.00001
319 -0.2938 1.00039
320 -0.2917 1.00048
321 -0.2865 1.00078
322 -0.1833 0.88148
323 -0.1822 0.86963
324 -0.1386 0.20729
325 -0.1318 0.12530
326 -0.1268 0.07612
327 -0.1211 0.03237
328 -0.1167 0.00730
329 -0.1133 -0.00750
330 -0.1121 -0.01194
331 -0.1073 -0.02489
332 -0.1062 -0.02720
333 -0.1041 -0.03040
334 -0.0950 -0.03540
335 -0.0844 -0.02958
336 -0.0478 -0.00414
337 -0.0467 -0.00382
338 -0.0456 -0.00352
339 0.0786 -0.00000
340 0.0938 -0.00000
341 0.0981 -0.00000
342 0.1046 -0.00000
343 0.1251 -0.00000
344 0.1279 -0.00000
345 0.1292 -0.00000
346 0.1373 -0.00000
347 0.1434 -0.00000
348 0.1447 -0.00000
349 0.1452 -0.00000
350 0.1496 -0.00000
351 0.1536 -0.00000
352 0.2024 -0.00000
353 0.2502 -0.00000
354 0.4180 -0.00000
355 0.4255 -0.00000
356 0.4324 -0.00000
357 0.4591 -0.00000
358 0.4595 -0.00000
359 0.4605 -0.00000
360 0.5280 -0.00000
361 0.7860 -0.00000
362 0.7903 -0.00000
363 0.8004 -0.00000
364 0.8435 -0.00000
365 1.9116 0.00000
366 1.9138 0.00000
367 1.9164 0.00000
368 1.9182 0.00000
369 1.9196 0.00000
370 1.9205 0.00000
371 2.1559 0.00000
372 2.1732 0.00000
373 2.1931 0.00000
374 2.2089 0.00000
375 2.2278 0.00000
376 2.2379 0.00000
377 2.2444 0.00000
378 2.2485 0.00000
379 2.3772 0.00000
380 2.4328 0.00000
381 2.4402 0.00000
382 2.4470 0.00000
383 2.4518 0.00000
384 2.4674 0.00000
385 2.4859 0.00000
386 2.5798 0.00000
387 2.5864 0.00000
388 2.6015 0.00000
389 2.9199 0.00000
390 2.9231 0.00000
391 2.9316 0.00000
392 3.5086 0.00000
393 3.5347 0.00000
394 3.5480 0.00000
395 3.5588 0.00000
396 3.6009 0.00000
397 3.6377 0.00000
398 4.2430 0.00000
399 4.3614 0.00000
400 4.4061 0.00000
401 4.5081 0.00000
402 4.5233 0.00000
403 4.6109 0.00000
404 4.7378 0.00000
405 4.9967 0.00000
406 5.2095 0.00000
407 5.2942 0.00000
408 5.3248 0.00000
409 5.3777 0.00000
410 5.3900 0.00000
411 5.4155 0.00000
412 5.4653 0.00000
413 5.4844 0.00000
414 5.5168 0.00000
415 5.7143 0.00000
416 5.8366 0.00000
417 5.9002 0.00000
418 5.9133 0.00000
419 5.9345 0.00000
420 5.9539 0.00000
421 6.0112 0.00000
422 6.0637 0.00000
423 6.1057 0.00000
424 6.2843 0.00000
425 6.3040 0.00000
426 6.3915 0.00000
427 6.4013 0.00000
428 6.4334 0.00000
429 6.5067 0.00000
430 6.5410 0.00000
431 6.6504 0.00000
432 6.7542 0.00000
433 6.8100 0.00000
434 6.8641 0.00000
435 6.8770 0.00000
436 6.9340 0.00000
437 6.9924 0.00000
438 7.0823 0.00000
439 7.1129 0.00000
440 7.1763 0.00000
441 7.2185 0.00000
442 7.2341 0.00000
443 7.2548 0.00000
444 7.3020 0.00000
445 7.3573 0.00000
446 7.4411 0.00000
447 7.4717 0.00000
448 7.5390 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5170 1.00000
2 -21.9528 1.00000
3 -21.2704 1.00000
4 -21.0888 1.00000
5 -10.6519 1.00000
6 -9.6691 1.00000
7 -9.4978 1.00000
8 -9.0957 1.00000
9 -8.8177 1.00000
10 -8.2089 1.00000
11 -8.2052 1.00000
12 -8.1489 1.00000
13 -7.5140 1.00000
14 -7.3211 1.00000
15 -7.3163 1.00000
16 -7.2553 1.00000
17 -7.1865 1.00000
18 -7.0356 1.00000
19 -6.9945 1.00000
20 -6.9824 1.00000
21 -6.9791 1.00000
22 -6.9770 1.00000
23 -6.8053 1.00000
24 -6.8010 1.00000
25 -6.7693 1.00000
26 -6.7504 1.00000
27 -6.7444 1.00000
28 -6.6451 1.00000
29 -6.6423 1.00000
30 -6.6108 1.00000
31 -6.5805 1.00000
32 -6.5749 1.00000
33 -6.5273 1.00000
34 -6.4798 1.00000
35 -6.4651 1.00000
36 -6.4317 1.00000
37 -6.3624 1.00000
38 -6.3584 1.00000
39 -6.3487 1.00000
40 -6.2526 1.00000
41 -6.2429 1.00000
42 -6.2400 1.00000
43 -6.2137 1.00000
44 -6.2126 1.00000
45 -6.1088 1.00000
46 -6.1032 1.00000
47 -6.0920 1.00000
48 -6.0592 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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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) -37.61909
E6 (eV) : -19.8854
E8 (eV) : -17.7337
% 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 385917.86962385133.20089************ -290.86378 113.58221 157.52122
Hartree396139.93897395505.96523************ -153.25215 99.76619 167.64075
E(xc) -2989.92892 -2990.43399 -3009.90141 -0.53464 0.04772 -0.15242
Local ************************800164.89539 420.63277 -208.51506 -326.37849
n-local 305.75020 306.05433 239.06973 -0.42039 -0.76143 -0.39587
augment 3335.96004 3335.89522 3452.71140 0.87950 -0.53598 -0.12608
Kinetic 9845.45382 9849.32436 10183.67107 23.16711 -4.17084 1.87274
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59707 -39.53133 -26.58166 0.00924 -0.01130 -0.03652
-------------------------------------------------------------------------------------
Total -67.95229 -68.31677 -3.22667 -0.38234 -0.59849 -0.05468
in kB -35.20316 -35.39198 -1.67160 -0.19807 -0.31005 -0.02833
external pressure = -24.09 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
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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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0.167E+01 -.577E+00 0.286E+04 -.163E+01 0.547E+00 -.286E+04 -.353E-01 0.295E-01 -.101E+01 0.365E-03 0.179E-03 0.968E-02
0.124E+01 0.866E+00 0.286E+04 -.125E+01 -.865E+00 -.286E+04 0.180E-01 -.845E-03 -.951E+00 -.218E-03 0.580E-04 0.985E-02
0.232E+00 -.155E+01 0.106E+04 -.236E+00 0.153E+01 -.106E+04 0.115E-01 0.239E-01 -.363E+00 0.334E-03 -.358E-03 0.320E-01
-.197E+01 0.170E+00 0.106E+04 0.200E+01 -.160E+00 -.106E+04 -.170E-01 -.777E-02 -.373E+00 0.320E-03 -.381E-03 0.321E-01
-.231E+01 -.228E+01 0.105E+04 0.232E+01 0.229E+01 -.105E+04 -.161E-01 -.770E-02 -.414E+00 0.534E-03 -.410E-03 0.321E-01
0.436E+01 -.938E-02 0.105E+04 -.435E+01 -.107E-01 -.105E+04 -.881E-02 0.299E-01 -.400E+00 -.223E-03 -.113E-03 0.323E-01
-.361E+00 0.173E+01 0.106E+04 0.347E+00 -.171E+01 -.106E+04 0.187E-01 -.955E-02 -.355E+00 0.406E-03 0.262E-03 0.319E-01
0.402E+01 0.464E+01 0.104E+04 -.396E+01 -.459E+01 -.104E+04 -.552E-01 -.488E-01 -.494E+00 -.102E-03 0.452E-03 0.324E-01
0.518E+00 -.116E+01 0.106E+04 -.488E+00 0.120E+01 -.106E+04 -.313E-01 -.353E-01 -.338E+00 -.852E-04 0.627E-03 0.319E-01
0.695E+00 0.135E+01 0.104E+04 -.566E+00 -.129E+01 -.104E+04 -.127E+00 -.536E-01 -.477E+00 -.201E-03 0.497E-03 0.321E-01
-.364E+01 -.425E+00 0.107E+04 0.364E+01 0.435E+00 -.107E+04 -.837E-02 -.319E-02 -.337E+00 0.297E-03 -.648E-03 0.320E-01
-.451E+00 -.507E+01 0.107E+04 0.458E+00 0.502E+01 -.107E+04 -.877E-02 0.548E-01 -.422E+00 -.327E-03 -.157E-03 0.318E-01
0.148E+01 -.808E+00 0.107E+04 -.151E+01 0.787E+00 -.107E+04 0.331E-01 0.289E-01 -.301E+00 -.396E-03 -.395E-03 0.321E-01
0.231E+01 -.346E+01 0.107E+04 -.234E+01 0.340E+01 -.107E+04 0.379E-01 0.549E-01 -.350E+00 -.540E-03 -.105E-03 0.317E-01
-.333E+01 0.260E+01 0.106E+04 0.330E+01 -.258E+01 -.106E+04 0.351E-01 -.181E-01 -.463E+00 0.136E-03 0.111E-03 0.315E-01
0.899E-01 0.131E+01 0.106E+04 -.115E+00 -.130E+01 -.106E+04 0.261E-01 -.143E-01 -.387E+00 0.902E-04 0.120E-03 0.314E-01
-.887E+00 0.479E+01 0.106E+04 0.811E+00 -.480E+01 -.106E+04 0.776E-01 0.194E-01 -.336E+00 0.167E-03 -.101E-04 0.318E-01
-.319E+00 -.171E+01 0.106E+04 0.331E+00 0.174E+01 -.106E+04 -.119E-01 -.321E-01 -.341E+00 -.412E-03 0.522E-03 0.314E-01
0.710E+01 0.159E+02 -.758E+03 -.719E+01 -.158E+02 0.758E+03 0.987E-01 -.863E-01 0.722E-01 -.504E-03 0.202E-03 0.324E-01
0.127E+02 -.999E+01 -.759E+03 -.127E+02 0.993E+01 0.758E+03 -.345E-02 0.770E-01 0.268E+00 -.526E-03 -.761E-03 0.324E-01
0.150E+02 0.102E+02 -.804E+03 -.147E+02 -.101E+02 0.804E+03 -.280E+00 -.151E+00 -.477E-01 0.590E-04 0.447E-03 0.322E-01
0.511E+01 -.523E+01 -.776E+03 -.512E+01 0.522E+01 0.775E+03 0.208E-01 0.137E-01 0.407E+00 0.197E-03 -.545E-03 0.322E-01
-.103E+01 0.152E+02 -.774E+03 0.106E+01 -.152E+02 0.774E+03 -.224E-01 -.213E-01 0.414E+00 -.190E-03 0.196E-03 0.320E-01
-.161E+01 -.232E+01 -.783E+03 0.164E+01 0.233E+01 0.782E+03 -.279E-01 -.321E-02 0.448E+00 0.335E-03 -.295E-03 0.322E-01
0.348E+01 0.986E+01 -.782E+03 -.351E+01 -.990E+01 0.782E+03 0.284E-01 0.591E-01 0.407E+00 -.190E-04 0.717E-03 0.324E-01
0.612E+01 -.647E+01 -.770E+03 -.608E+01 0.649E+01 0.770E+03 -.430E-01 -.117E-01 0.502E+00 -.265E-03 -.486E-03 0.320E-01
-.126E+02 -.865E+01 -.766E+03 0.126E+02 0.862E+01 0.766E+03 0.122E-01 0.532E-01 0.367E+00 0.499E-03 -.486E-03 0.321E-01
-.141E+02 0.118E+02 -.741E+03 0.141E+02 -.119E+02 0.741E+03 0.429E-02 0.101E+00 0.402E+00 -.101E-04 0.220E-03 0.320E-01
-.560E+01 -.135E+02 -.727E+03 0.563E+01 0.136E+02 0.727E+03 -.298E-01 -.423E-01 0.310E+00 -.171E-03 -.670E-03 0.325E-01
-.530E+01 0.470E+01 -.774E+03 0.534E+01 -.477E+01 0.774E+03 -.495E-01 0.821E-01 0.488E+00 0.468E-03 0.450E-03 0.320E-01
-.630E+01 -.108E+02 -.772E+03 0.628E+01 0.108E+02 0.771E+03 0.277E-01 -.269E-01 0.461E+00 0.236E-03 0.169E-04 0.324E-01
0.832E+00 0.857E+00 -.784E+03 -.847E+00 -.816E+00 0.783E+03 0.690E-02 -.388E-01 0.420E+00 0.200E-03 0.839E-03 0.322E-01
0.158E+01 -.153E+02 -.754E+03 -.164E+01 0.154E+02 0.753E+03 0.733E-01 -.812E-01 0.566E+00 -.312E-03 -.169E-03 0.322E-01
-.316E+01 0.519E+01 -.780E+03 0.318E+01 -.519E+01 0.780E+03 -.198E-01 0.621E-02 0.382E+00 0.106E-04 0.352E-03 0.317E-01
-.177E+02 0.323E+02 -.237E+04 0.178E+02 -.327E+02 0.237E+04 -.393E-01 0.371E+00 0.261E+01 -.613E-03 -.672E-04 0.110E-01
0.139E+02 0.730E+02 -.258E+04 -.139E+02 -.734E+02 0.258E+04 -.101E-01 0.388E+00 0.972E+00 -.528E-03 0.469E-03 0.103E-01
0.644E+02 0.447E+02 -.248E+04 -.649E+02 -.451E+02 0.248E+04 0.584E+00 0.409E+00 0.237E+01 -.429E-03 -.145E-03 0.920E-02
-.268E+02 0.617E+02 -.259E+04 0.268E+02 -.618E+02 0.259E+04 -.579E-01 0.154E+00 0.583E+00 -.308E-03 0.240E-03 0.103E-01
0.126E+02 -.851E+02 -.249E+04 -.125E+02 0.857E+02 0.249E+04 -.881E-01 -.567E+00 0.832E+00 -.447E-03 -.750E-03 0.110E-01
0.580E+01 -.219E+02 -.262E+04 -.582E+01 0.219E+02 0.262E+04 0.222E-01 -.333E-01 0.844E+00 -.162E-03 -.317E-03 0.105E-01
0.455E+02 -.461E+02 -.257E+04 -.456E+02 0.464E+02 0.257E+04 0.182E+00 -.276E+00 0.753E+00 -.109E-03 -.845E-03 0.105E-01
0.345E+01 0.852E+01 -.263E+04 -.346E+01 -.857E+01 0.263E+04 0.137E-01 0.667E-01 0.922E+00 -.240E-03 -.257E-03 0.104E-01
0.253E+02 0.354E+02 -.263E+04 -.254E+02 -.357E+02 0.263E+04 0.652E-01 0.211E+00 0.104E+01 0.280E-03 0.822E-03 0.101E-01
0.262E+02 0.102E+02 -.261E+04 -.264E+02 -.102E+02 0.261E+04 0.226E+00 0.385E-01 0.104E+01 0.646E-03 0.666E-04 0.989E-02
-.124E+02 0.197E+02 -.263E+04 0.124E+02 -.198E+02 0.263E+04 -.446E-02 0.243E-01 0.897E+00 0.568E-03 0.560E-03 0.103E-01
-.630E+02 0.143E+02 -.255E+04 0.632E+02 -.143E+02 0.255E+04 -.274E+00 0.150E-01 0.622E+00 0.402E-03 0.211E-03 0.102E-01
-.730E+01 -.511E+01 -.263E+04 0.731E+01 0.512E+01 0.263E+04 -.140E-01 -.202E-02 0.920E+00 0.160E-03 0.272E-03 0.105E-01
-.436E+02 -.688E+02 -.254E+04 0.438E+02 0.689E+02 0.254E+04 -.179E+00 -.938E-01 0.264E+00 0.195E-03 -.234E-03 0.105E-01
-.186E+01 -.366E+02 -.262E+04 0.192E+01 0.366E+02 0.262E+04 -.592E-01 -.890E-02 0.889E+00 0.246E-03 0.271E-03 0.106E-01
-.168E+02 -.257E+02 -.262E+04 0.168E+02 0.257E+02 0.262E+04 0.110E-01 0.158E-01 0.920E+00 0.376E-03 -.326E-03 0.102E-01
-.611E+02 0.776E+02 -.290E+03 0.665E+02 -.841E+02 0.289E+03 -.529E+01 0.635E+01 0.775E+00 -.718E-04 0.560E-04 -.849E-03
-.495E+02 -.765E+02 -.282E+03 0.531E+02 0.826E+02 0.280E+03 -.379E+01 -.648E+01 0.156E+01 -.518E-04 -.619E-04 -.825E-03
-.458E+02 0.103E+02 -.307E+03 0.536E+02 -.113E+02 0.308E+03 -.781E+01 0.910E+00 -.387E+00 -.179E-03 0.107E-05 -.902E-03
0.316E+02 -.897E+02 -.312E+03 -.332E+02 0.978E+02 0.312E+03 0.154E+01 -.806E+01 -.112E-01 0.122E-04 -.198E-03 -.894E-03
-.107E+00 0.334E+02 -.176E+04 -.387E+02 -.345E+02 0.177E+04 0.388E+02 0.145E+01 -.112E+02 -.265E-03 -.763E-04 -.549E-02
0.151E+03 0.411E+02 -.187E+04 -.181E+03 -.742E+02 0.188E+04 0.294E+02 0.330E+02 -.572E+01 -.110E-03 -.125E-03 -.598E-02
-.307E+03 0.345E+02 -.145E+04 0.356E+03 -.353E+02 0.144E+04 -.489E+02 0.854E+00 0.982E+01 -.782E-04 -.762E-05 -.583E-02
0.152E+03 -.243E+03 -.147E+04 -.178E+03 0.285E+03 0.147E+04 0.266E+02 -.418E+02 0.949E+00 -.460E-04 -.101E-03 -.590E-02
0.856E+02 0.207E+03 -.152E+04 -.890E+02 -.213E+03 0.153E+04 0.315E+01 0.673E+01 -.235E+01 -.778E-04 0.224E-04 -.594E-02
-----------------------------------------------------------------------------------------------
-.340E+02 0.648E+01 0.550E+01 -.270E-12 -.227E-12 0.500E-11 0.340E+02 -.648E+01 -.680E+01 -.819E-03 -.471E-03 0.131E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04380 6.38458 29.04922 0.003737 0.000029 0.006275
9.65950 8.78269 29.04502 0.002908 -0.001471 0.012067
8.27579 6.38563 29.05001 -0.002569 -0.003754 -0.008059
6.88798 8.78541 29.04155 -0.000489 0.001927 0.003106
12.43187 3.98243 0.00582 0.000975 0.000454 0.011901
11.04552 1.58454 29.04909 0.003887 -0.001517 -0.000326
9.66084 3.98240 29.04515 0.000358 -0.002553 0.004921
2.73172 1.58531 0.00783 -0.001983 -0.003451 0.012783
15.20145 8.78636 29.04215 -0.000498 -0.003642 0.001834
13.81467 6.38340 29.05162 0.004427 0.001014 0.005921
12.43090 8.78357 29.04447 0.000221 -0.000784 0.007516
5.50157 6.38516 29.04855 -0.003563 -0.003737 -0.005632
8.27546 1.58112 29.04757 -0.004148 -0.001978 0.001848
6.88779 3.98171 29.04701 -0.000764 -0.001675 0.002434
5.50005 1.58130 0.00386 0.007137 -0.000490 0.010411
4.11374 3.98166 0.00489 0.003376 0.000128 0.016057
12.43098 7.17942 2.29246 0.007334 0.004176 0.002235
11.04817 4.78138 2.29415 0.007297 0.001811 -0.001032
9.66203 7.18104 2.29813 -0.000737 0.000759 -0.011586
13.82226 4.77801 2.31103 0.001478 0.009882 -0.005092
11.04495 9.58077 2.29351 0.004763 0.003727 0.004003
4.11969 2.38632 2.31909 0.001330 -0.000798 -0.010207
8.27875 9.58369 2.29033 -0.001798 0.008255 0.002152
12.44615 2.38720 2.31023 0.002542 0.006201 0.004755
8.27638 4.77928 2.28518 -0.005158 0.005844 -0.005468
6.89038 7.18369 2.28554 -0.002762 0.001754 -0.010206
5.50189 4.77955 2.29364 0.004434 0.007763 -0.001228
15.20216 7.17913 2.28596 0.006615 0.002298 -0.004356
9.66450 2.38180 2.29352 -0.000288 0.003065 -0.005931
13.81743 9.58475 2.29160 0.001086 -0.001303 -0.002876
6.88309 2.38186 2.29310 0.002098 0.009771 0.000776
16.59304 9.58967 2.28465 0.000271 -0.005197 0.002074
5.49363 3.18420 4.57004 0.007229 0.001793 -0.000977
4.11972 5.57976 4.56138 -0.003768 0.015533 0.010656
2.74952 3.18866 4.60703 0.000186 0.000916 0.005703
12.42967 5.57749 4.55795 0.006085 0.003633 0.015593
6.88878 0.78148 4.55493 0.008068 0.002030 -0.000018
11.04960 7.97889 4.55338 0.000892 0.007595 0.008319
4.11546 0.77376 4.56177 0.005199 0.015565 0.015821
13.82206 7.98535 4.54244 0.000292 0.008563 0.009048
9.66309 5.57190 4.55475 0.002564 0.016184 -0.011160
8.27976 3.17011 4.53709 -0.002172 0.017410 0.001618
6.89695 5.58821 4.53252 -0.002939 -0.000352 0.001524
11.05692 3.17385 4.55390 -0.004255 0.008133 0.001994
8.27364 7.98529 4.54775 0.004560 0.001833 -0.004726
1.35175 0.78605 4.55575 -0.007827 0.003051 0.003742
5.50146 7.99570 4.52935 0.009436 -0.008114 0.011355
9.66586 0.78201 4.55440 -0.003089 0.007406 0.001210
6.89240 3.97455 6.78000 -0.021966 0.021716 0.019862
5.50006 1.55780 6.85762 0.011019 0.021053 -0.019467
4.08897 3.99397 6.92680 0.010097 -0.003714 -0.052507
8.27893 1.56625 6.86377 -0.007501 0.031190 -0.035772
5.51389 6.41270 6.80970 0.002088 -0.007010 -0.005539
15.20579 8.78458 6.85471 -0.001897 0.007368 -0.033154
13.80242 6.40119 6.84088 0.008060 0.001040 -0.014016
12.43135 8.77642 6.85723 0.006451 0.022372 -0.025174
2.72838 1.56441 6.87521 -0.015005 -0.005857 -0.016698
12.41460 3.97838 6.87148 -0.017035 0.013802 -0.015480
11.04846 1.57390 6.86273 -0.011392 0.012761 -0.020958
9.67346 3.97405 6.85200 -0.017234 0.017257 -0.036994
9.66213 8.77447 6.86091 -0.002177 0.004181 -0.026401
8.29153 6.38851 6.85324 -0.017734 -0.005400 -0.033898
6.89416 8.78159 6.85215 -0.004534 0.002527 -0.035409
11.04580 6.37784 6.86241 -0.014999 0.013659 -0.027417
7.75887 3.52260 9.23552 0.200220 -0.153026 -0.119565
7.63449 5.08562 9.12457 -0.166017 -0.389760 0.043995
5.31766 4.39500 9.30746 0.003017 -0.070237 0.084275
4.17544 5.44658 9.25922 -0.110827 0.037345 -0.035359
7.12057 4.25598 9.32969 0.017688 0.393479 0.117993
4.33223 4.48010 9.26124 0.036670 -0.215497 -0.102282
8.75390 4.28312 11.71543 0.122698 0.006401 0.135584
6.59538 5.51627 11.97113 0.181797 -0.244115 0.133596
7.33580 4.26495 12.01119 -0.253467 0.350775 0.010013
-----------------------------------------------------------------------------------
total drift: -0.000062 0.000015 0.012581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4385461951 eV
energy without entropy= -455.4396886450 energy(sigma->0) = -455.43892701
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.204 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.201 7.791
9 0.374 0.213 7.204 7.791
10 0.375 0.214 7.202 7.791
11 0.374 0.213 7.203 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.197 7.835
20 0.365 0.272 7.197 7.835
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.835
23 0.365 0.273 7.197 7.835
24 0.365 0.272 7.199 7.836
25 0.365 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.364 0.272 7.199 7.836
29 0.366 0.273 7.196 7.834
30 0.365 0.272 7.196 7.833
31 0.364 0.272 7.200 7.837
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 0.273 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.364 0.271 7.199 7.834
38 0.365 0.271 7.198 7.833
39 0.365 0.272 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.271 7.198 7.834
42 0.366 0.274 7.196 7.837
43 0.367 0.275 7.197 7.839
44 0.365 0.272 7.198 7.836
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.838
48 0.365 0.272 7.199 7.836
49 0.368 0.227 7.208 7.803
50 0.374 0.211 7.211 7.796
51 0.352 0.223 7.186 7.761
52 0.375 0.214 7.207 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.200 7.792
55 0.378 0.217 7.209 7.803
56 0.376 0.216 7.200 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 7.791
60 0.377 0.217 7.207 7.800
61 0.377 0.216 7.199 7.792
62 0.379 0.217 7.209 7.805
63 0.377 0.217 7.199 7.792
64 0.377 0.216 7.200 7.793
65 1.162 0.636 0.354 2.153
66 1.134 0.610 0.336 2.080
67 1.151 0.673 0.344 2.169
68 1.170 0.628 0.350 2.148
69 0.147 0.641 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.622 0.000 0.777
73 0.521 0.696 0.110 1.328
--------------------------------------------------
tot 29.41 21.37 462.32 513.10
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
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 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 0.000 0.000
16 -0.000 -0.000 0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
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 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 -0.000 -0.000 -0.000 -0.000
26 -0.000 -0.000 -0.000 -0.000
27 -0.000 -0.000 -0.000 -0.000
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 -0.000 -0.000
32 -0.000 -0.000 -0.000 -0.000
33 0.000 -0.000 0.000 0.000
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 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 -0.000 -0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 0.000 0.000 0.000 0.000
50 0.000 0.000 0.000 0.000
51 0.000 0.000 0.000 0.000
52 0.000 0.000 -0.000 0.000
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 -0.000 0.000
61 0.000 0.000 0.000 0.000
62 0.000 0.000 -0.000 -0.000
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 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
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): 11244.853
User time (sec): 9241.285
System time (sec): 2003.568
Elapsed time (sec): 11269.905
Maximum memory used (kb): 218940.
Average memory used (kb): N/A
Minor page faults: 781804
Major page faults: 9
Voluntary context switches: 4742