./iterations/neb0_image01_iter44_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 06:15:25
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 18 2.80
19 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 26 2.80
23 2.80
5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 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 2.77 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 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 41 2.77 17 2.77 29 2.77 19 2.77 44 2.77 25 2.77 24 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 41 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78
35 2.79 16 2.80 5 2.81 10 2.81
21 0.497 0.998 0.079- 23 2.77 38 2.77 39 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.247 0.249 0.080- 33 2.76 24 2.76 20 2.76 39 2.76 27 2.76 31 2.76 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 21 2.77 45 2.77 39 2.77 46 2.77 24 2.77 32 2.77 19 2.77 26 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.80 8 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 41 2.77 19 2.77 26 2.77 31 2.77
27 2.77 14 2.79 3 2.80 7 2.80
26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.78
27 2.78 3 2.79 12 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78
33 2.78 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 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 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78
28 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 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.76 29 2.77 48 2.77 23 2.77 46 2.77 30 2.77 26 2.78 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.76 34 2.76 39 2.78 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.81 51 2.85
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 40 2.78 43 2.78 36 2.78 28 2.78
53 2.78 47 2.78 55 2.80 51 2.84
35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 22 2.78 46 2.78 44 2.78 58 2.78
57 2.79 20 2.79 24 2.80 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77
33 2.78 50 2.79 56 2.81 52 2.81
38 0.581 0.831 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 21 2.77 38 2.77 23 2.77 35 2.77 37 2.77
33 2.78 50 2.79 61 2.80 57 2.80
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.157- 43 2.77 36 2.77 18 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78
45 2.78 60 2.80 64 2.80 62 2.80
42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.831 0.157- 19 2.76 43 2.76 39 2.76 26 2.77 23 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.080 0.832 0.156- 32 2.76 26 2.76 48 2.76 28 2.76 40 2.77 46 2.77 45 2.77 53 2.78
34 2.78 43 2.78 54 2.81 63 2.82
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77
37 2.77 59 2.80 54 2.80 52 2.80
49 0.416 0.414 0.234- 65 2.70 66 2.71 33 2.74 42 2.75 43 2.77 60 2.77 52 2.77 62 2.79
50 2.79 51 2.80 53 2.80
50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.79 33 2.81
51 2.81
51 0.162 0.416 0.238- 67 2.73 68 2.77 58 2.77 55 2.77 57 2.79 53 2.80 49 2.80 35 2.80
50 2.81 34 2.84 33 2.85
52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.164 0.668 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.79 55 2.80 51 2.80
49 2.80
54 0.915 0.915 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.912 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.79 58 2.79 40 2.79 34 2.80
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.77 35 2.79 58 2.79 51 2.79 46 2.80
39 2.80
58 0.913 0.414 0.236- 60 2.74 64 2.76 59 2.77 51 2.77 35 2.78 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.77 58 2.77 60 2.77 52 2.77 57 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.74 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.80
62 0.416 0.665 0.236- 66 2.73 61 2.75 64 2.75 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80
45 2.81 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.81
47 2.82
64 0.665 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.509 0.367 0.321- 69 0.98 66 1.57 49 2.70
66 0.420 0.529 0.315- 69 0.98 65 1.57 67 2.37 49 2.71 62 2.73
67 0.252 0.457 0.321- 70 0.99 68 1.56 66 2.37 51 2.73
68 0.093 0.565 0.320- 70 0.99 67 1.56 51 2.77
69 0.414 0.446 0.322- 65 0.98 66 0.98
70 0.160 0.463 0.318- 68 0.99 67 0.99
71 0.563 0.447 0.402-
72 0.305 0.575 0.412-
73 0.436 0.446 0.412-
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)
0.663926650 0.665133860 0.999909050
0.414169970 0.914893300 0.999794150
0.414171500 0.665209600 0.999961120
0.164078900 0.915118160 0.999700390
0.914215670 0.414920280 0.000118180
0.914040100 0.165141400 0.999882340
0.664226340 0.414955530 0.999784310
0.164064690 0.165248000 0.000138620
0.913938480 0.915235700 0.999768360
0.913928470 0.665052530 0.999982610
0.664105940 0.915008900 0.999780130
0.164077330 0.665166880 0.999959050
0.664333740 0.164903520 0.999856780
0.414180710 0.414947570 0.999914880
0.414066230 0.164896320 0.000069490
0.164013640 0.414930910 0.000046040
0.747611940 0.747941830 0.078899600
0.747718020 0.498173500 0.078907220
0.497711860 0.748117640 0.079097660
0.998125950 0.497816230 0.079399150
0.497494770 0.998096880 0.078907210
0.247474840 0.248704920 0.079581640
0.247809200 0.998324160 0.078801390
0.998416290 0.248757840 0.079389060
0.497757380 0.498063460 0.078762650
0.247702770 0.748257760 0.078805640
0.247545210 0.497971360 0.078987240
0.997645790 0.747821650 0.078757000
0.747837960 0.248236470 0.078939280
0.747441880 0.998402310 0.078879810
0.497027040 0.248304430 0.078920970
0.997568360 0.998726580 0.078712380
0.330117460 0.331567920 0.157156340
0.081357440 0.581162960 0.156931950
0.082301740 0.332103750 0.158272030
0.830942390 0.580978220 0.156739490
0.581127750 0.081422340 0.156669080
0.581403950 0.831140210 0.156634920
0.331261490 0.080662390 0.156824690
0.831176840 0.831677340 0.156332670
0.581531390 0.580532450 0.156769730
0.581971140 0.330324870 0.156196660
0.331447220 0.581865200 0.156196010
0.832031490 0.330734540 0.156619670
0.330824600 0.831488780 0.156570780
0.081192870 0.081714300 0.156649150
0.080282140 0.832472130 0.156023650
0.831350070 0.081407630 0.156723370
0.415925420 0.413550210 0.233513740
0.415652810 0.162117920 0.235813320
0.162282280 0.415891550 0.238129080
0.665675510 0.163086600 0.236180490
0.164104060 0.667543970 0.234535930
0.914530500 0.914626070 0.235879980
0.912299780 0.666228300 0.235306170
0.664761770 0.913920340 0.235862430
0.165144380 0.162676950 0.236200820
0.913237230 0.414145260 0.236136730
0.914922770 0.163827770 0.235995420
0.665821810 0.413877190 0.235901840
0.415025380 0.913559550 0.235938420
0.415620270 0.664877120 0.236152920
0.165007600 0.914265510 0.235779880
0.664500060 0.664062890 0.236008370
0.508925220 0.366687270 0.321137500
0.419980000 0.529163330 0.315149450
0.252318620 0.456865080 0.321048230
0.093371460 0.564594620 0.319645530
0.413762140 0.445871980 0.322400480
0.159930950 0.463437360 0.317941590
0.563238480 0.446982770 0.401537140
0.304904390 0.574601860 0.411804510
0.436473710 0.446123380 0.412057810
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)
0.66392665 0.66513386 0.99990905
0.41416997 0.91489330 0.99979415
0.41417150 0.66520960 0.99996112
0.16407890 0.91511816 0.99970039
0.91421567 0.41492028 0.00011818
0.91404010 0.16514140 0.99988234
0.66422634 0.41495553 0.99978431
0.16406469 0.16524800 0.00013862
0.91393848 0.91523570 0.99976836
0.91392847 0.66505253 0.99998261
0.66410594 0.91500890 0.99978013
0.16407733 0.66516688 0.99995905
0.66433374 0.16490352 0.99985678
0.41418071 0.41494757 0.99991488
0.41406623 0.16489632 0.00006949
0.16401364 0.41493091 0.00004604
0.74761194 0.74794183 0.07889960
0.74771802 0.49817350 0.07890722
0.49771186 0.74811764 0.07909766
0.99812595 0.49781623 0.07939915
0.49749477 0.99809688 0.07890721
0.24747484 0.24870492 0.07958164
0.24780920 0.99832416 0.07880139
0.99841629 0.24875784 0.07938906
0.49775738 0.49806346 0.07876265
0.24770277 0.74825776 0.07880564
0.24754521 0.49797136 0.07898724
0.99764579 0.74782165 0.07875700
0.74783796 0.24823647 0.07893928
0.74744188 0.99840231 0.07887981
0.49702704 0.24830443 0.07892097
0.99756836 0.99872658 0.07871238
0.33011746 0.33156792 0.15715634
0.08135744 0.58116296 0.15693195
0.08230174 0.33210375 0.15827203
0.83094239 0.58097822 0.15673949
0.58112775 0.08142234 0.15666908
0.58140395 0.83114021 0.15663492
0.33126149 0.08066239 0.15682469
0.83117684 0.83167734 0.15633267
0.58153139 0.58053245 0.15676973
0.58197114 0.33032487 0.15619666
0.33144722 0.58186520 0.15619601
0.83203149 0.33073454 0.15661967
0.33082460 0.83148878 0.15657078
0.08119287 0.08171430 0.15664915
0.08028214 0.83247213 0.15602365
0.83135007 0.08140763 0.15672337
0.41592542 0.41355021 0.23351374
0.41565281 0.16211792 0.23581332
0.16228228 0.41589155 0.23812908
0.66567551 0.16308660 0.23618049
0.16410406 0.66754397 0.23453593
0.91453050 0.91462607 0.23587998
0.91229978 0.66622830 0.23530617
0.66476177 0.91392034 0.23586243
0.16514438 0.16267695 0.23620082
0.91323723 0.41414526 0.23613673
0.91492277 0.16382777 0.23599542
0.66582181 0.41387719 0.23590184
0.41502538 0.91355955 0.23593842
0.41562027 0.66487712 0.23615292
0.16500760 0.91426551 0.23577988
0.66450006 0.66406289 0.23600837
0.50892522 0.36668727 0.32113750
0.41998000 0.52916333 0.31514945
0.25231862 0.45686508 0.32104823
0.09337146 0.56459462 0.31964553
0.41376214 0.44587198 0.32240048
0.15993095 0.46343736 0.31794159
0.56323848 0.44698277 0.40153714
0.30490439 0.57460186 0.41180451
0.43647371 0.44612338 0.41205781
position of ions in cartesian coordinates (Angst):
11.04802423 6.38630723 29.04976841
9.66352588 8.78438169 29.04643029
8.27943381 6.38703445 29.05128117
6.89203779 8.78654069 29.04370634
12.43590708 3.98387234 0.00343341
11.04932390 1.58561123 29.04899242
9.66449588 3.98421079 29.04614442
2.73501273 1.58663475 0.00402725
15.20630727 8.78766925 29.04568103
13.81931847 6.38552634 29.05190551
12.43518172 8.78549163 29.04602298
5.50642803 6.38662428 29.05122103
8.27953587 1.58332722 29.04824984
6.89222095 3.98413436 29.04993779
5.50480519 1.58325808 0.00201885
4.11855139 3.98397440 0.00133757
12.43487646 7.18139101 2.29222359
11.05147439 4.78323119 2.29244497
9.66523395 7.18307905 2.29797771
13.82574147 4.77980085 2.30673672
11.04857444 9.58326392 2.29244467
4.12241193 2.38794944 2.31203849
8.28159550 9.58544616 2.28937035
12.44831778 2.38845756 2.30644358
8.27957586 4.78217464 2.28824486
6.89418501 7.18442442 2.28949382
5.50498809 4.78129034 2.29476974
15.20631045 7.18023709 2.28808071
9.66729079 2.38345160 2.29337639
13.82140610 9.58619652 2.29164864
6.88695203 2.38410412 2.29284444
16.59633085 9.58931001 2.28678439
5.49800924 3.18356159 4.56577054
4.12364941 5.58005755 4.55925147
2.75347156 3.18870638 4.59818402
12.43319842 5.57828376 4.55366004
6.89426569 0.78177959 4.55161446
11.05335119 7.98022331 4.55062203
4.11981080 0.77448291 4.55613531
13.82553571 7.98538059 4.54184094
9.66553259 5.57400368 4.55453859
8.28339492 3.17162640 4.53788952
6.90026253 5.58680013 4.53787064
11.05805991 3.17555986 4.55017898
8.27713537 7.98357012 4.54875861
1.35315631 0.78458286 4.55103545
5.50484741 7.99301179 4.53286316
9.66837389 0.78163836 4.55319172
6.90381818 3.97071756 6.78413709
5.50699352 1.55658117 6.85094543
4.10468124 3.99319802 6.91822384
8.28433994 1.56588199 6.86161260
5.51990166 6.40944799 6.81383417
15.20949148 8.78181587 6.85288206
13.80777917 6.39681554 6.83621150
12.43641846 8.77503978 6.85237219
2.73273066 1.56194872 6.86220324
12.42076293 3.97643095 6.86034127
11.05182793 1.57299836 6.85623587
9.67620697 3.97385707 6.85351715
9.66561615 8.77157564 6.85457988
8.29365309 6.38384214 6.86081163
6.89760757 8.77835394 6.84997392
11.04844470 6.37602428 6.85661210
7.67511528 3.52076132 9.32981855
7.58966641 5.08078119 9.15585126
5.33003981 4.38660688 9.32722504
4.16500188 5.42097602 9.28647323
7.05900821 4.28105622 9.36651116
4.34218009 4.44971087 9.23696966
8.72239500 4.29172152 11.66562191
6.56572088 5.51706090 11.96391376
7.31220274 4.28347005 11.97127274
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4696 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4218175E+04 (-0.2538171E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14408.266463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010552 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167299
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400958.55618575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38599701
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00191520
eigenvalues EBANDS = 2462.88169876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.17506710 eV
energy without entropy = 4218.17698230 energy(sigma->0) = 4218.17570550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4323327E+04 (-0.3926601E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14408.266463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010552 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167299
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400958.55618575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38599701
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00483749
eigenvalues EBANDS = -1860.44239288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.15194684 eV
energy without entropy = -105.14710935 energy(sigma->0) = -105.15033434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3220813E+03 (-0.3008497E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14408.266463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010552 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167299
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400958.55618575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38599701
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01128654
eigenvalues EBANDS = -2182.53978790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.23321783 eV
energy without entropy = -427.24450437 energy(sigma->0) = -427.23698001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8534256E+01 (-0.8437266E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14408.266463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010552 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167299
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400958.55618575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38599701
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01237110
eigenvalues EBANDS = -2191.07512894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.76747430 eV
energy without entropy = -435.77984540 energy(sigma->0) = -435.77159800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.2748941E+00 (-0.2742251E+00)
number of electron 674.0000008 magnetization 69.8755436
augmentation part 188.3718015 magnetization 53.6258051
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14408.266463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99731E+01 rms(broyden)= 0.99726E+01
rms(prec ) = 0.10048E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167299
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400958.55618575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38599701
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01254848
eigenvalues EBANDS = -2191.35020042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.04236840 eV
energy without entropy = -436.05491688 energy(sigma->0) = -436.04655123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.4756401E+02 (-0.1103875E+02)
number of electron 674.0000009 magnetization 67.0336085
augmentation part 199.3810422 magnetization 50.4763962
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.764649 electrons x Angstroem
Tr[quadrupol] -14395.648745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017105 eV
added-field ion interaction 36.318757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71713E+01 rms(broyden)= 0.71707E+01
rms(prec ) = 0.76484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9235
0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.95387740
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400108.06735904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92796784
PAW double counting = 52092.28985165 -50384.09403005
entropy T*S EENTRO = 0.01903794
eigenvalues EBANDS = -2945.47958395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.47836264 eV
energy without entropy = -388.49740057 energy(sigma->0) = -388.48470861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.3821294E+03 (-0.4060288E+02)
number of electron 674.0000008 magnetization 65.4348597
augmentation part 182.2974344 magnetization 47.4838381
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.190147 electrons x Angstroem
Tr[quadrupol] -14408.143010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.120999 eV
added-field ion interaction -238.607900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14452E+02 rms(broyden)= 0.14451E+02
rms(prec ) = 0.19308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6235
1.0884 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1113.92332637
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400968.40267046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.11988771
PAW double counting = 56156.67813729 -54482.59861507
entropy T*S EENTRO = 0.00641064
eigenvalues EBANDS = -2149.30607145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -770.60771939 eV
energy without entropy = -770.61413002 energy(sigma->0) = -770.60985627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10081
total energy-change (2. order) : 0.2720127E+03 (-0.1131719E+02)
number of electron 674.0000008 magnetization 62.6990441
augmentation part 196.2556823 magnetization 50.1223941
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.561699 electrons x Angstroem
Tr[quadrupol] -14411.323210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.191981 eV
added-field ion interaction 98.744269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91141E+01 rms(broyden)= 0.91137E+01
rms(prec ) = 0.10365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
1.4164 0.3341 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1452.20451292
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400676.36272701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28053207
PAW double counting = 58142.97827361 -56493.60967896
entropy T*S EENTRO = 0.00192498
eigenvalues EBANDS = -2483.05971725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.59500404 eV
energy without entropy = -498.59692902 energy(sigma->0) = -498.59564570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) : 0.8775113E+02 (-0.6752687E+01)
number of electron 674.0000009 magnetization 60.3772872
augmentation part 200.9960613 magnetization 48.1971914
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.104826 electrons x Angstroem
Tr[quadrupol] -14389.016283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000321 eV
added-field ion interaction -4.666174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54439E+01 rms(broyden)= 0.54437E+01
rms(prec ) = 0.70759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.7026 0.6100 0.3931 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98572995
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400054.81957266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.58689679
PAW double counting = 60820.94205161 -59200.25315676
entropy T*S EENTRO = -0.00000601
eigenvalues EBANDS = -2889.25768883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84387032 eV
energy without entropy = -410.84386432 energy(sigma->0) = -410.84386832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) : 0.1249881E+02 (-0.4184348E+01)
number of electron 674.0000009 magnetization 58.7104304
augmentation part 200.0188561 magnetization 44.0305927
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.268112 electrons x Angstroem
Tr[quadrupol] -14412.069297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.150498 eV
added-field ion interaction -87.427546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45137E+01 rms(broyden)= 0.45131E+01
rms(prec ) = 0.64657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
1.8547 0.6671 0.4030 0.4030 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1266.07418068
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400651.70760903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.17668221
PAW double counting = 61284.98925451 -59657.18609896
entropy T*S EENTRO = -0.02274797
eigenvalues EBANDS = -2204.64059881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.34506178 eV
energy without entropy = -398.32231381 energy(sigma->0) = -398.33747912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10315
total energy-change (2. order) : 0.6604698E+01 (-0.2489086E+01)
number of electron 674.0000009 magnetization 56.9124789
augmentation part 199.3645883 magnetization 41.1186636
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.564549 electrons x Angstroem
Tr[quadrupol] -14425.652945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009324 eV
added-field ion interaction -23.445744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46766E+01 rms(broyden)= 0.46763E+01
rms(prec ) = 0.59578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
2.1595 0.7441 0.4193 0.4193 0.1300 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.19715727
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400899.40520712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00237182
PAW double counting = 61740.03074541 -60113.47054721
entropy T*S EENTRO = -0.00735060
eigenvalues EBANDS = -2016.05940882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.74036366 eV
energy without entropy = -391.73301306 energy(sigma->0) = -391.73791346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) : 0.1535753E+02 (-0.7946904E+00)
number of electron 674.0000009 magnetization 55.9352615
augmentation part 200.4190572 magnetization 39.9266429
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.147734 electrons x Angstroem
Tr[quadrupol] -14417.649176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000639 eV
added-field ion interaction 6.576190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29788E+01 rms(broyden)= 0.29780E+01
rms(prec ) = 0.37843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
2.0783 0.6318 0.6318 0.3745 0.3745 0.1286 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.22777657
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400707.03595949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10925005
PAW double counting = 62509.95880817 -60892.84741900
entropy T*S EENTRO = 0.00923824
eigenvalues EBANDS = -2212.77640435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.38283423 eV
energy without entropy = -376.39207246 energy(sigma->0) = -376.38591364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.5659868E+00 (-0.3177679E+00)
number of electron 674.0000009 magnetization 55.3189827
augmentation part 200.8372486 magnetization 39.3050437
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.327085 electrons x Angstroem
Tr[quadrupol] -14412.859574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003130 eV
added-field ion interaction 10.656151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24594E+01 rms(broyden)= 0.24594E+01
rms(prec ) = 0.31925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
2.0941 0.5653 0.4674 0.4674 0.4180 0.4180 0.1290 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.30524643
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400597.92613132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71174999
PAW double counting = 62296.86517943 -60678.37595582
entropy T*S EENTRO = -0.00094337
eigenvalues EBANDS = -2325.36786832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.81684740 eV
energy without entropy = -375.81590403 energy(sigma->0) = -375.81653295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) : 0.1415926E+01 (-0.1294759E+00)
number of electron 674.0000009 magnetization 53.9717807
augmentation part 200.9188967 magnetization 38.2358985
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.338687 electrons x Angstroem
Tr[quadrupol] -14409.918242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003356 eV
added-field ion interaction 9.013114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16677E+01 rms(broyden)= 0.16677E+01
rms(prec ) = 0.20332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
2.1366 0.7122 0.7122 0.6258 0.4050 0.4050 0.1288 0.2291 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.66198374
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400541.98794184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14404145
PAW double counting = 62307.12599474 -60688.76960846
entropy T*S EENTRO = -0.01314278
eigenvalues EBANDS = -2376.53412358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.40092114 eV
energy without entropy = -374.38777836 energy(sigma->0) = -374.39654021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.2379115E+01 (-0.1206057E+00)
number of electron 674.0000009 magnetization 52.2112550
augmentation part 201.0343701 magnetization 36.3739451
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.391826 electrons x Angstroem
Tr[quadrupol] -14404.939685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004491 eV
added-field ion interaction 9.258184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11924E+01 rms(broyden)= 0.11923E+01
rms(prec ) = 0.12824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
2.1111 0.8620 0.8620 0.5436 0.5436 0.3656 0.3656 0.1289 0.2307 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.90591811
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400443.50032623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.23488668
PAW double counting = 62388.60986776 -60771.10678568
entropy T*S EENTRO = -0.00710589
eigenvalues EBANDS = -2473.88836671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.78003636 eV
energy without entropy = -376.77293047 energy(sigma->0) = -376.77766773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.5133784E+01 (-0.1075326E+00)
number of electron 674.0000009 magnetization 49.4917968
augmentation part 201.0192172 magnetization 34.0939286
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.474485 electrons x Angstroem
Tr[quadrupol] -14403.392570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006586 eV
added-field ion interaction 26.783805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13374E+01 rms(broyden)= 0.13374E+01
rms(prec ) = 0.16039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6451
1.9429 1.0802 1.0802 0.6799 0.6799 0.3636 0.3636 0.3543 0.1289 0.2367
0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.42944356
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400410.69313792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.27827940
PAW double counting = 62335.33666173 -60716.55571550
entropy T*S EENTRO = -0.01333366
eigenvalues EBANDS = -2527.66789339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91382020 eV
energy without entropy = -381.90048654 energy(sigma->0) = -381.90937565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11214
total energy-change (2. order) :-0.5019968E+01 (-0.1783868E+00)
number of electron 674.0000009 magnetization 47.0848949
augmentation part 200.6458964 magnetization 32.1462134
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.556935 electrons x Angstroem
Tr[quadrupol] -14404.071216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009074 eV
added-field ion interaction 36.422970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99618E+00 rms(broyden)= 0.99615E+00
rms(prec ) = 0.11213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
1.7660 1.7660 0.9706 0.6991 0.6991 0.5711 0.3641 0.3641 0.1289 0.2450
0.2233 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.06612092
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400435.70709685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.28023462
PAW double counting = 62191.11314201 -60569.17811620
entropy T*S EENTRO = -0.00413627
eigenvalues EBANDS = -2517.47581201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.93378819 eV
energy without entropy = -386.92965193 energy(sigma->0) = -386.93240944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10708
total energy-change (2. order) :-0.3809819E+01 (-0.9727704E-01)
number of electron 674.0000009 magnetization 44.7400417
augmentation part 200.4852975 magnetization 30.2412479
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.647929 electrons x Angstroem
Tr[quadrupol] -14404.334823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012282 eV
added-field ion interaction 46.240288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68724E+00 rms(broyden)= 0.68722E+00
rms(prec ) = 0.73693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
1.9456 1.9456 0.8763 0.6754 0.6754 0.7063 0.3753 0.3753 0.3725 0.1289
0.2352 0.2352 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.88023142
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400441.84851664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.63314652
PAW double counting = 62167.40045758 -60544.48505066
entropy T*S EENTRO = -0.00881361
eigenvalues EBANDS = -2523.28693719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.74360701 eV
energy without entropy = -390.73479340 energy(sigma->0) = -390.74066914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10606
total energy-change (2. order) :-0.3421341E+01 (-0.5788624E-01)
number of electron 674.0000009 magnetization 41.4129887
augmentation part 200.4809960 magnetization 27.5887669
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.706018 electrons x Angstroem
Tr[quadrupol] -14403.543695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014583 eV
added-field ion interaction 48.279363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67040E+00 rms(broyden)= 0.67039E+00
rms(prec ) = 0.75879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
2.1271 2.1271 0.9035 0.9035 0.7130 0.7130 0.6441 0.3762 0.3762 0.1289
0.3150 0.2387 0.2245 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.91700535
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400427.16605168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.19665560
PAW double counting = 62203.31037248 -60580.73800590
entropy T*S EENTRO = -0.01282092
eigenvalues EBANDS = -2540.64397809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.16494758 eV
energy without entropy = -394.15212666 energy(sigma->0) = -394.16067394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.3714100E+01 (-0.1097745E+00)
number of electron 674.0000009 magnetization 37.9364889
augmentation part 200.4876949 magnetization 25.2682407
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.706450 electrons x Angstroem
Tr[quadrupol] -14403.122852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014600 eV
added-field ion interaction 48.308887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75901E+00 rms(broyden)= 0.75900E+00
rms(prec ) = 0.90740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
2.2958 2.2958 1.0795 1.0795 0.7052 0.7052 0.6164 0.3707 0.3707 0.4075
0.1289 0.3058 0.2336 0.2245 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.94651227
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400417.62968452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.72587930
PAW double counting = 62209.66799373 -60587.42665831
entropy T*S EENTRO = -0.01532146
eigenvalues EBANDS = -2551.11964373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.87904713 eV
energy without entropy = -397.86372567 energy(sigma->0) = -397.87393998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11951
total energy-change (2. order) :-0.2965184E+01 (-0.1154428E+00)
number of electron 674.0000009 magnetization 34.9867546
augmentation part 200.4240676 magnetization 23.6529896
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.678977 electrons x Angstroem
Tr[quadrupol] -14403.401269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013487 eV
added-field ion interaction 42.378619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74762E+00 rms(broyden)= 0.74761E+00
rms(prec ) = 0.89323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
2.4871 2.4871 1.2241 1.2241 0.6812 0.6812 0.5959 0.5959 0.3712 0.3712
0.1289 0.3293 0.1827 0.2351 0.2351 0.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.01735777
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400427.63941949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.73484751
PAW double counting = 62176.51704554 -60554.21789498
entropy T*S EENTRO = -0.01684013
eigenvalues EBANDS = -2536.21120341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.84423162 eV
energy without entropy = -400.82739149 energy(sigma->0) = -400.83861825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.2450647E+01 (-0.7737844E-01)
number of electron 674.0000009 magnetization 29.1545517
augmentation part 200.3158470 magnetization 18.9483306
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.598479 electrons x Angstroem
Tr[quadrupol] -14404.277796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010479 eV
added-field ion interaction 35.568670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66447E+00 rms(broyden)= 0.66446E+00
rms(prec ) = 0.79231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
3.7637 2.4264 1.3872 1.3872 0.6836 0.6836 0.6777 0.6777 0.3727 0.3727
0.4153 0.1289 0.2954 0.2378 0.2240 0.1828 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.21041643
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400448.30936546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.90875766
PAW double counting = 62112.07480905 -60489.39896092
entropy T*S EENTRO = -0.01796313
eigenvalues EBANDS = -2509.73444738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.29487816 eV
energy without entropy = -403.27691503 energy(sigma->0) = -403.28889045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12966
total energy-change (2. order) :-0.4197447E+01 (-0.2090137E+00)
number of electron 674.0000009 magnetization 26.1858430
augmentation part 200.0852075 magnetization 18.4023739
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.358830 electrons x Angstroem
Tr[quadrupol] -14406.472107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003767 eV
added-field ion interaction 17.043457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63149E+00 rms(broyden)= 0.63148E+00
rms(prec ) = 0.75261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8453
4.3548 2.5084 1.4266 1.4266 0.6887 0.6887 0.6665 0.6665 0.5103 0.3729
0.3729 0.1289 0.2869 0.2869 0.2287 0.2287 0.1827 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.69191602
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400498.13640059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.73008624
PAW double counting = 61967.86932036 -60344.37262252
entropy T*S EENTRO = -0.02331292
eigenvalues EBANDS = -2443.22318722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.49232504 eV
energy without entropy = -407.46901212 energy(sigma->0) = -407.48455407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11653
total energy-change (2. order) :-0.1970867E+01 (-0.5260306E-01)
number of electron 674.0000009 magnetization 25.0431688
augmentation part 199.9882096 magnetization 18.6500578
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.186274 electrons x Angstroem
Tr[quadrupol] -14407.952925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001015 eV
added-field ion interaction 7.735967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62530E+00 rms(broyden)= 0.62530E+00
rms(prec ) = 0.75153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8009
4.3535 2.5075 1.4264 1.4264 0.6887 0.6887 0.6668 0.6668 0.5102 0.3729
0.3729 0.1289 0.2871 0.2871 0.2288 0.2288 0.1827 0.1903 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.38717742
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400526.83425253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.14479999
PAW double counting = 61889.19443823 -60265.34299888
entropy T*S EENTRO = -0.02254975
eigenvalues EBANDS = -2405.96168174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46319167 eV
energy without entropy = -409.44064192 energy(sigma->0) = -409.45567509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10676
total energy-change (2. order) :-0.5090660E+00 (-0.9081853E-02)
number of electron 674.0000009 magnetization 24.2534286
augmentation part 199.9663314 magnetization 18.3837959
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.147467 electrons x Angstroem
Tr[quadrupol] -14409.025513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000636 eV
added-field ion interaction 11.844159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58584E+00 rms(broyden)= 0.58584E+00
rms(prec ) = 0.69358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
4.3400 2.4981 1.4230 1.4230 0.6890 0.6890 0.6702 0.6702 0.5246 0.2673
0.3730 0.3730 0.1289 0.2924 0.2924 0.2288 0.2288 0.1826 0.1917 0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.49574792
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400538.77013878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.70637388
PAW double counting = 61860.56339200 -60236.62979027
entropy T*S EENTRO = -0.02347515
eigenvalues EBANDS = -2398.28624287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97225768 eV
energy without entropy = -409.94878253 energy(sigma->0) = -409.96443263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10651
total energy-change (2. order) :-0.4413810E+00 (-0.3903517E-02)
number of electron 674.0000009 magnetization 23.4947304
augmentation part 199.9548440 magnetization 18.0212065
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.131689 electrons x Angstroem
Tr[quadrupol] -14409.641683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction 13.327225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57386E+00 rms(broyden)= 0.57386E+00
rms(prec ) = 0.66872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
4.3219 2.4830 1.4165 1.4165 0.7378 0.6904 0.6904 0.6707 0.6707 0.5451
0.3731 0.3731 0.1289 0.2866 0.2866 0.2279 0.2279 0.2274 0.2274 0.1827
0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.97894328
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400546.22165950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.29939794
PAW double counting = 61844.53321955 -60220.58621334
entropy T*S EENTRO = -0.02302877
eigenvalues EBANDS = -2392.36617346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41363871 eV
energy without entropy = -410.39060994 energy(sigma->0) = -410.40596246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.3756956E+00 (-0.2591167E-02)
number of electron 674.0000009 magnetization 25.8505580
augmentation part 199.9447071 magnetization 20.7646291
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.108124 electrons x Angstroem
Tr[quadrupol] -14409.901492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction 11.910238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57706E+00 rms(broyden)= 0.57706E+00
rms(prec ) = 0.67077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8749
4.3974 2.7277 2.3996 1.3834 1.3834 0.6998 0.6998 0.7317 0.7317 0.6394
0.6394 0.3726 0.3726 0.3869 0.1289 0.2997 0.2537 0.2349 0.2252 0.1827
0.1899 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.56212092
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400552.16884983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96030554
PAW double counting = 61830.69552574 -60206.74759597
entropy T*S EENTRO = -0.02156927
eigenvalues EBANDS = -2385.04114704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78933433 eV
energy without entropy = -410.76776506 energy(sigma->0) = -410.78214457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12313
total energy-change (2. order) : 0.6591892E+00 (-0.1000018E-01)
number of electron 674.0000009 magnetization 29.9129908
augmentation part 199.9660925 magnetization 23.4967057
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.245138 electrons x Angstroem
Tr[quadrupol] -14409.554495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001758 eV
added-field ion interaction 28.465599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49235E+00 rms(broyden)= 0.49235E+00
rms(prec ) = 0.53489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9750
4.9248 4.6968 2.3650 1.3602 1.3602 0.8542 0.8542 0.6948 0.6948 0.7114
0.7114 0.3726 0.3726 0.4347 0.1289 0.3354 0.3033 0.2482 0.2369 0.2246
0.1828 0.1895 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.11606615
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400539.91164703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54644188
PAW double counting = 61867.98040165 -60244.09465883
entropy T*S EENTRO = -0.02712507
eigenvalues EBANDS = -2413.71149944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13014510 eV
energy without entropy = -410.10302004 energy(sigma->0) = -410.12110342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14195
total energy-change (2. order) : 0.1951901E+00 (-0.2184989E-01)
number of electron 674.0000009 magnetization 33.3762600
augmentation part 200.0010659 magnetization 24.7385860
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.327890 electrons x Angstroem
Tr[quadrupol] -14407.772746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003145 eV
added-field ion interaction 24.378548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48109E+00 rms(broyden)= 0.48108E+00
rms(prec ) = 0.52058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
7.4819 5.0812 2.4280 1.3730 1.3730 0.9480 0.9480 0.6920 0.6920 0.7273
0.7273 0.5392 0.3727 0.3727 0.1289 0.3472 0.3140 0.2839 0.2444 0.2350
0.2251 0.1828 0.1895 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.02762819
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400521.62335769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99123549
PAW double counting = 61906.79665970 -60283.00673178
entropy T*S EENTRO = -0.01128629
eigenvalues EBANDS = -2428.08097822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93495501 eV
energy without entropy = -409.92366872 energy(sigma->0) = -409.93119291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13429
total energy-change (2. order) : 0.2606632E+00 (-0.1115431E-01)
number of electron 674.0000009 magnetization 31.2776498
augmentation part 199.9917147 magnetization 21.5329327
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.378370 electrons x Angstroem
Tr[quadrupol] -14406.345553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004188 eV
added-field ion interaction 20.229387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57154E+00 rms(broyden)= 0.57153E+00
rms(prec ) = 0.60567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
5.5571 5.3591 2.3696 1.3759 1.3759 0.9139 0.9139 0.6929 0.6929 0.7378
0.7378 0.5387 0.3071 0.3726 0.3726 0.3549 0.1289 0.3070 0.2781 0.2435
0.2351 0.2250 0.1828 0.1894 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.87742398
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400508.56069867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.59956067
PAW double counting = 61924.29800264 -60300.48983438
entropy T*S EENTRO = -0.01035227
eigenvalues EBANDS = -2437.36026940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67429184 eV
energy without entropy = -409.66393958 energy(sigma->0) = -409.67084109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10757
total energy-change (2. order) :-0.5842547E+00 (-0.2922576E-02)
number of electron 674.0000009 magnetization 18.6258342
augmentation part 199.9882226 magnetization 9.4376662
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.300704 electrons x Angstroem
Tr[quadrupol] -14406.958659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002645 eV
added-field ion interaction 13.385418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54890E+00 rms(broyden)= 0.54890E+00
rms(prec ) = 0.59832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
8.9105 2.2024 2.2024 2.2417 1.4758 1.4758 0.8852 0.8852 0.6927 0.6927
0.7355 0.7355 0.6439 0.3726 0.3726 0.3647 0.3392 0.1289 0.2978 0.2476
0.2357 0.2249 0.2067 0.1828 0.1892 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.03499763
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400519.50087050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92764723
PAW double counting = 61907.31704832 -60283.50994056
entropy T*S EENTRO = -0.00818179
eigenvalues EBANDS = -2419.49112242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.25854651 eV
energy without entropy = -410.25036471 energy(sigma->0) = -410.25581924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16533
total energy-change (2. order) :-0.2303651E+01 (-0.1542496E+00)
number of electron 674.0000009 magnetization 10.2083967
augmentation part 199.9087839 magnetization 6.5660759
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.226487 electrons x Angstroem
Tr[quadrupol] -14413.116510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001501 eV
added-field ion interaction -6.027250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63887E+00 rms(broyden)= 0.63883E+00
rms(prec ) = 0.68374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
11.2366 2.6813 2.6813 2.2410 1.5145 1.5145 0.9758 0.9758 0.6917 0.6917
0.6613 0.6613 0.5804 0.5016 0.3727 0.3727 0.3662 0.1289 0.3008 0.2824
0.2458 0.2355 0.2250 0.1828 0.1680 0.1892 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.62347457
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400607.15521883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66940006
PAW double counting = 61767.15579485 -60143.36761098
entropy T*S EENTRO = -0.01458012
eigenvalues EBANDS = -2312.44533278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56219765 eV
energy without entropy = -412.54761753 energy(sigma->0) = -412.55733761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15791
total energy-change (2. order) :-0.1880782E+01 (-0.5103813E-01)
number of electron 674.0000009 magnetization 3.6804128
augmentation part 199.8077768 magnetization 2.1023142
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.515714 electrons x Angstroem
Tr[quadrupol] -14418.345150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007781 eV
added-field ion interaction -12.185444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48607E+00 rms(broyden)= 0.48601E+00
rms(prec ) = 0.54201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
13.1395 2.7668 2.7668 2.2225 1.5559 1.5559 0.9433 0.9433 0.6916 0.6916
0.6624 0.6624 0.6007 0.6007 0.3726 0.3726 0.3667 0.1289 0.2912 0.2912
0.2773 0.2446 0.2364 0.2247 0.1680 0.1828 0.1884 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.45900090
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400680.21419014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00516327
PAW double counting = 61679.01701697 -60055.02710022
entropy T*S EENTRO = 0.01728042
eigenvalues EBANDS = -2233.67202641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44297962 eV
energy without entropy = -414.46026004 energy(sigma->0) = -414.44873976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14291
total energy-change (2. order) :-0.1017146E+01 (-0.2016764E-01)
number of electron 674.0000009 magnetization 3.7141297
augmentation part 199.2263532 magnetization 3.1266382
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.707985 electrons x Angstroem
Tr[quadrupol] -14421.722256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014664 eV
added-field ion interaction -16.728470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85478E+00 rms(broyden)= 0.85326E+00
rms(prec ) = 0.10198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
13.1742 2.7656 2.7656 2.2190 1.5572 1.5572 0.9458 0.9458 0.6916 0.6916
0.6628 0.6628 0.6002 0.6002 0.3726 0.3726 0.3665 0.1289 0.2936 0.2936
0.2760 0.2445 0.2364 0.2247 0.1828 0.1680 0.1884 0.1912 0.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.90909118
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400719.85208976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30350255
PAW double counting = 61633.44509767 -60009.49081968
entropy T*S EENTRO = 0.02017026
eigenvalues EBANDS = -2189.76695367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46012586 eV
energy without entropy = -415.48029612 energy(sigma->0) = -415.46684928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) : 0.8380748E+00 (-0.8851571E-03)
number of electron 674.0000009 magnetization 3.6778208
augmentation part 199.2879602 magnetization 3.0291038
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.685279 electrons x Angstroem
Tr[quadrupol] -14420.733811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013738 eV
added-field ion interaction -40.727326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81885E+00 rms(broyden)= 0.81883E+00
rms(prec ) = 0.98341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
13.4098 2.7515 2.7515 2.2102 1.5720 1.5720 0.9300 0.9300 0.6916 0.6916
0.6710 0.6710 0.5964 0.5964 0.3726 0.3726 0.3669 0.1289 0.2849 0.2849
0.2850 0.2445 0.2368 0.2247 0.1828 0.1914 0.1883 0.1680 0.0498 0.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.91116085
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400718.93659774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11237459
PAW double counting = 61633.02872118 -60009.06714802
entropy T*S EENTRO = 0.01532470
eigenvalues EBANDS = -2166.65776224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62205109 eV
energy without entropy = -414.63737579 energy(sigma->0) = -414.62715932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10605
total energy-change (2. order) : 0.7802376E-01 (-0.6436719E-03)
number of electron 674.0000009 magnetization 3.5969698
augmentation part 199.3308768 magnetization 2.6457399
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.673986 electrons x Angstroem
Tr[quadrupol] -14420.094167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013289 eV
added-field ion interaction -52.121667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78454E+00 rms(broyden)= 0.78446E+00
rms(prec ) = 0.93762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0950
13.4884 2.7394 2.7394 2.1979 1.5780 1.5780 0.9213 0.9213 0.6918 0.6918
0.6801 0.6801 0.5844 0.5844 0.3726 0.3726 0.3662 0.1228 0.1289 0.2967
0.2466 0.2466 0.2476 0.2476 0.2256 0.2256 0.1681 0.1827 0.1876 0.1876
0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.51726894
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400719.58005258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18614598
PAW double counting = 61639.79725610 -60015.89628098
entropy T*S EENTRO = 0.01578034
eigenvalues EBANDS = -2154.55602072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54402732 eV
energy without entropy = -414.55980767 energy(sigma->0) = -414.54928744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.7488892E-01 (-0.1139803E-03)
number of electron 674.0000009 magnetization 4.1186294
augmentation part 199.3077794 magnetization 3.2585924
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.660640 electrons x Angstroem
Tr[quadrupol] -14419.852057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012768 eV
added-field ion interaction -57.002909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80036E+00 rms(broyden)= 0.80036E+00
rms(prec ) = 0.95914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
13.2870 2.7341 2.7341 2.1826 1.5935 1.5935 0.9439 0.9439 0.6914 0.6914
0.6745 0.6745 0.4600 0.4600 0.5862 0.5669 0.2630 0.3727 0.3727 0.3694
0.1289 0.3037 0.3037 0.2504 0.2430 0.2345 0.2250 0.1680 0.1828 0.1900
0.1879 0.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.63654795
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400719.98494822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10343301
PAW double counting = 61640.49490099 -60016.61335049
entropy T*S EENTRO = 0.01603117
eigenvalues EBANDS = -2149.24340626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61891624 eV
energy without entropy = -414.63494742 energy(sigma->0) = -414.62425997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12719
total energy-change (2. order) : 0.6102779E-01 (-0.7388903E-03)
number of electron 674.0000009 magnetization 3.7656089
augmentation part 199.3778164 magnetization 2.9410942
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.653716 electrons x Angstroem
Tr[quadrupol] -14419.093015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012502 eV
added-field ion interaction -60.306360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69421E+00 rms(broyden)= 0.69418E+00
rms(prec ) = 0.82055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
14.2521 2.8330 2.8330 2.0895 1.6340 1.6340 1.0066 1.0066 0.8141 0.8141
0.6866 0.6866 0.6213 0.6213 0.6178 0.6178 0.3039 0.3727 0.3727 0.3716
0.3304 0.1289 0.3041 0.2740 0.2455 0.2355 0.2250 0.2153 0.1680 0.1828
0.1898 0.1875 0.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.33336325
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400711.38423519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00104171
PAW double counting = 61647.45863379 -60023.66315146
entropy T*S EENTRO = 0.01092000
eigenvalues EBANDS = -2154.28633614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55788846 eV
energy without entropy = -414.56880845 energy(sigma->0) = -414.56152846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17429
total energy-change (2. order) :-0.6337592E+00 (-0.1159768E-01)
number of electron 674.0000009 magnetization 1.6569460
augmentation part 199.4952658 magnetization 2.0524935
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.761561 electrons x Angstroem
Tr[quadrupol] -14418.036985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016967 eV
added-field ion interaction -70.255197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58580E+00 rms(broyden)= 0.58426E+00
rms(prec ) = 0.68184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
16.1236 2.7315 2.7315 1.9659 1.7073 1.7073 1.2041 1.2041 0.8003 0.8003
0.6959 0.6959 0.6401 0.6401 0.5689 0.5689 0.2973 0.3727 0.3727 0.3742
0.3288 0.3288 0.1289 0.2965 0.0395 0.2469 0.2432 0.2352 0.2249 0.1680
0.1828 0.1985 0.1901 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.38006068
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400690.48793108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18437100
PAW double counting = 61695.86663999 -60072.72789273
entropy T*S EENTRO = 0.01639700
eigenvalues EBANDS = -2164.39516816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19164770 eV
energy without entropy = -415.20804470 energy(sigma->0) = -415.19711337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16563
total energy-change (2. order) :-0.7673092E+00 (-0.5687635E-02)
number of electron 674.0000009 magnetization 0.7177827
augmentation part 199.5494299 magnetization 1.4816668
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.854548 electrons x Angstroem
Tr[quadrupol] -14418.406101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021364 eV
added-field ion interaction -76.283761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56249E+00 rms(broyden)= 0.56242E+00
rms(prec ) = 0.68667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
17.3762 2.5613 2.5613 1.8676 1.7999 1.7999 1.3263 1.3263 0.6955 0.6955
0.7567 0.7567 0.5734 0.5734 0.6253 0.6253 0.2952 0.3727 0.3727 0.4220
0.4220 0.3632 0.1289 0.3138 0.2972 0.0395 0.2502 0.2402 0.2346 0.2250
0.1680 0.1828 0.1901 0.1877 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1277.34710112
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400683.04012072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34075848
PAW double counting = 61734.23138497 -60111.72091792
entropy T*S EENTRO = 0.01067810
eigenvalues EBANDS = -2165.09971657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95895695 eV
energy without entropy = -415.96963504 energy(sigma->0) = -415.96251631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15256
total energy-change (2. order) : 0.1914674E+00 (-0.2166042E-02)
number of electron 674.0000009 magnetization 0.9216611
augmentation part 199.5517124 magnetization 1.8408504
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.848342 electrons x Angstroem
Tr[quadrupol] -14419.045288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021055 eV
added-field ion interaction -73.198681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54253E+00 rms(broyden)= 0.54253E+00
rms(prec ) = 0.63512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
19.1630 2.4304 2.4304 2.0853 2.0853 1.6388 1.4395 1.4395 0.8398 0.8398
0.7002 0.7002 0.6503 0.6503 0.5972 0.5972 0.5799 0.5799 0.2942 0.3727
0.3727 0.3654 0.3336 0.1289 0.3029 0.2888 0.0395 0.2470 0.2375 0.2251
0.2312 0.1828 0.1900 0.1879 0.1680 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.43249017
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400683.26762741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40114505
PAW double counting = 61745.32283000 -60123.00878566
entropy T*S EENTRO = 0.01304683
eigenvalues EBANDS = -2167.63246408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76748951 eV
energy without entropy = -415.78053634 energy(sigma->0) = -415.77183846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15510
total energy-change (2. order) :-0.2658939E+00 (-0.2440415E-02)
number of electron 674.0000009 magnetization 0.8759967
augmentation part 199.6274344 magnetization 1.8712013
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.784667 electrons x Angstroem
Tr[quadrupol] -14418.748323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018013 eV
added-field ion interaction -67.704537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52890E+00 rms(broyden)= 0.52889E+00
rms(prec ) = 0.60313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
20.6866 2.4071 2.4071 2.3049 2.3049 1.4131 1.4131 1.4343 0.9806 0.9806
0.7022 0.7022 0.7320 0.7320 0.5755 0.5755 0.5944 0.5944 0.2940 0.3727
0.3727 0.3688 0.3688 0.1289 0.3161 0.2994 0.0395 0.2685 0.2475 0.2361
0.2250 0.2314 0.1828 0.1899 0.1877 0.1680 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.92967593
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400664.06263948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85953823
PAW double counting = 61767.44239833 -60145.45981423
entropy T*S EENTRO = 0.01330802
eigenvalues EBANDS = -2191.72772585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03338346 eV
energy without entropy = -416.04669148 energy(sigma->0) = -416.03781947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14883
total energy-change (2. order) :-0.1662608E+00 (-0.1948403E-02)
number of electron 674.0000009 magnetization 1.0814976
augmentation part 199.6943144 magnetization 1.9246256
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.761156 electrons x Angstroem
Tr[quadrupol] -14418.643810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016949 eV
added-field ion interaction -63.404831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48290E+00 rms(broyden)= 0.48286E+00
rms(prec ) = 0.55212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
21.1467 2.4147 2.4147 2.3336 2.3336 1.4302 1.3875 1.3875 1.1208 1.1208
0.6999 0.6999 0.7266 0.7266 0.5849 0.5849 0.5874 0.5874 0.2940 0.4700
0.3727 0.3727 0.3788 0.3443 0.1289 0.3034 0.0395 0.2835 0.2603 0.2463
0.2390 0.2251 0.2322 0.1828 0.1900 0.1878 0.1681 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.23044517
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400650.92080211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50541329
PAW double counting = 61774.51452894 -60152.71179694
entropy T*S EENTRO = 0.00918052
eigenvalues EBANDS = -2208.79848877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19964431 eV
energy without entropy = -416.20882483 energy(sigma->0) = -416.20270448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13618
total energy-change (2. order) :-0.9182611E-01 (-0.1164660E-02)
number of electron 674.0000009 magnetization 1.3250018
augmentation part 199.9403792 magnetization 1.4141498
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.736746 electrons x Angstroem
Tr[quadrupol] -14418.278803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015880 eV
added-field ion interaction -59.173335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22005E+00 rms(broyden)= 0.21771E+00
rms(prec ) = 0.25657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
21.5199 2.4173 2.4173 2.4205 2.4205 1.4940 1.3169 1.3169 1.2800 1.2800
0.6989 0.6989 0.6128 0.6128 0.6724 0.6724 0.6352 0.6352 0.5795 0.2940
0.3727 0.3727 0.4116 0.3610 0.1289 0.0395 0.3089 0.3089 0.2894 0.2457
0.2457 0.2250 0.2361 0.2314 0.1828 0.1899 0.1878 0.1681 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.46301057
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400636.52584866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28964686
PAW double counting = 61773.28284071 -60151.50666463
entropy T*S EENTRO = 0.00302588
eigenvalues EBANDS = -2227.26935674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29147042 eV
energy without entropy = -416.29449631 energy(sigma->0) = -416.29247905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13766
total energy-change (2. order) :-0.4297274E+00 (-0.1081253E-02)
number of electron 674.0000009 magnetization 1.2895658
augmentation part 200.0536882 magnetization 1.2977223
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.685277 electrons x Angstroem
Tr[quadrupol] -14417.544695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013738 eV
added-field ion interaction -52.994840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13415E+00 rms(broyden)= 0.13348E+00
rms(prec ) = 0.15499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
21.6418 2.4204 2.4204 2.4703 2.4703 1.5351 1.3287 1.3287 1.3352 1.3352
0.6982 0.6982 0.6220 0.6220 0.6841 0.6841 0.6272 0.6272 0.2940 0.5534
0.5534 0.3727 0.3727 0.3737 0.1289 0.0395 0.3394 0.3168 0.2916 0.2916
0.2472 0.2250 0.2382 0.2374 0.2321 0.1681 0.1828 0.1899 0.1878 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.64364740
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400612.33537287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74690006
PAW double counting = 61775.10879187 -60153.37566249
entropy T*S EENTRO = 0.00232595
eigenvalues EBANDS = -2257.48370332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72119782 eV
energy without entropy = -416.72352376 energy(sigma->0) = -416.72197313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12627
total energy-change (2. order) :-0.2423775E+00 (-0.4685253E-03)
number of electron 674.0000009 magnetization 1.3838055
augmentation part 200.0712959 magnetization 1.3693713
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.659673 electrons x Angstroem
Tr[quadrupol] -14417.156420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012731 eV
added-field ion interaction -49.046608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11850E+00 rms(broyden)= 0.11846E+00
rms(prec ) = 0.13578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
21.6217 2.4213 2.4213 2.4858 2.4858 1.6557 1.3871 1.3871 1.3600 1.3600
0.7821 0.7821 0.6961 0.6961 0.6227 0.6227 0.6395 0.6395 0.5934 0.5934
0.2940 0.3727 0.3727 0.3896 0.3494 0.3340 0.1289 0.0395 0.2971 0.2923
0.2510 0.2448 0.2364 0.2250 0.2313 0.1681 0.1828 0.1899 0.1878 0.2061
0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.59288638
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400598.53172103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44335438
PAW double counting = 61775.25162219 -60153.52788347
entropy T*S EENTRO = 0.00220204
eigenvalues EBANDS = -2275.16591136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96357529 eV
energy without entropy = -416.96577733 energy(sigma->0) = -416.96430930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12788
total energy-change (2. order) :-0.1220324E+00 (-0.5526400E-03)
number of electron 674.0000009 magnetization 1.6189023
augmentation part 200.0908324 magnetization 1.5514854
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.626006 electrons x Angstroem
Tr[quadrupol] -14416.545832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011465 eV
added-field ion interaction -44.675673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97978E-01 rms(broyden)= 0.97967E-01
rms(prec ) = 0.10998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
21.5703 2.4119 2.4119 2.4805 2.4805 2.2628 1.3900 1.3900 1.3152 1.3152
0.9108 0.9108 0.6963 0.6963 0.6248 0.6248 0.6487 0.6487 0.6073 0.6073
0.2940 0.3727 0.3727 0.4460 0.3706 0.3606 0.1289 0.0395 0.3105 0.3045
0.2847 0.2464 0.2251 0.2390 0.2383 0.2321 0.1828 0.1899 0.1878 0.1681
0.1757 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.96508752
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400580.59705491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25381335
PAW double counting = 61777.37821650 -60155.66420324
entropy T*S EENTRO = 0.00116161
eigenvalues EBANDS = -2297.39450410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08560769 eV
energy without entropy = -417.08676930 energy(sigma->0) = -417.08599489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13838
total energy-change (2. order) :-0.1116933E+00 (-0.1010920E-02)
number of electron 674.0000009 magnetization 1.4491006
augmentation part 200.1191775 magnetization 1.2842911
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.561156 electrons x Angstroem
Tr[quadrupol] -14415.560353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009212 eV
added-field ion interaction -35.024780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94327E-01 rms(broyden)= 0.94316E-01
rms(prec ) = 0.11635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
21.7465 2.8951 2.5966 2.5966 2.4187 2.4187 1.3635 1.3635 1.1163 1.1163
1.1337 1.1337 0.6990 0.6990 0.6250 0.6250 0.6495 0.6495 0.6294 0.6294
0.2940 0.5186 0.3727 0.3727 0.4106 0.3696 0.1289 0.3394 0.0395 0.3094
0.2908 0.2858 0.2465 0.2250 0.2409 0.2355 0.2318 0.1828 0.1899 0.1878
0.1758 0.1681 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.61823272
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400550.37255145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03829339
PAW double counting = 61785.56237564 -60163.88376216
entropy T*S EENTRO = 0.00104282
eigenvalues EBANDS = -2337.13280757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19730102 eV
energy without entropy = -417.19834384 energy(sigma->0) = -417.19764863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12894
total energy-change (2. order) :-0.6148755E-01 (-0.6199371E-03)
number of electron 674.0000009 magnetization 1.1662589
augmentation part 200.1406029 magnetization 0.9911288
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.490403 electrons x Angstroem
Tr[quadrupol] -14414.855612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007036 eV
added-field ion interaction -24.756000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80126E-01 rms(broyden)= 0.80121E-01
rms(prec ) = 0.97926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2444
21.8706 3.5774 2.6099 2.6099 2.4305 2.4305 1.4396 1.4396 1.2208 1.2208
1.0544 1.0544 0.6993 0.6993 0.6242 0.6242 0.6521 0.6521 0.6693 0.6693
0.2940 0.5523 0.5523 0.3727 0.3727 0.3889 0.3489 0.1289 0.0395 0.3248
0.2998 0.2998 0.2800 0.2470 0.2250 0.2379 0.2379 0.2319 0.1828 0.1899
0.1878 0.1758 0.1681 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.88918995
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400525.39618258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89011970
PAW double counting = 61789.81169571 -60168.13926946
entropy T*S EENTRO = 0.00095732
eigenvalues EBANDS = -2372.28717479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25878857 eV
energy without entropy = -417.25974589 energy(sigma->0) = -417.25910768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12334
total energy-change (2. order) :-0.4763354E-01 (-0.4547687E-03)
number of electron 674.0000009 magnetization 0.2416199
augmentation part 200.1570918 magnetization 0.0908499
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.428661 electrons x Angstroem
Tr[quadrupol] -14414.503790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005376 eV
added-field ion interaction -11.407486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71782E-01 rms(broyden)= 0.71779E-01
rms(prec ) = 0.86895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
22.3872 3.2863 2.4077 2.4077 2.3264 1.5013 1.5013 1.1242 1.1242 0.2951
0.7376 0.7376 0.6572 0.6572 0.7341 0.7341 0.7279 0.6091 0.6091 0.5006
0.0497 0.0849 0.4043 0.3582 0.3582 0.3443 0.3152 0.3035 0.2832 0.2717
0.1749 0.1678 0.1679 0.1838 0.1899 0.1878 0.2472 0.2278 0.2338 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.23936355
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400504.94343854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77646178
PAW double counting = 61796.13503017 -60174.49850593
entropy T*S EENTRO = 0.00094140
eigenvalues EBANDS = -2405.98815012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30642211 eV
energy without entropy = -417.30736351 energy(sigma->0) = -417.30673591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12489
total energy-change (2. order) :-0.6459320E-01 (-0.6340695E-03)
number of electron 674.0000009 magnetization 0.2458439
augmentation part 200.1530933 magnetization 0.3066313
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.488140 electrons x Angstroem
Tr[quadrupol] -14414.858074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006971 eV
added-field ion interaction -15.903184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75969E-01 rms(broyden)= 0.75967E-01
rms(prec ) = 0.94312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
22.3641 3.2731 2.4131 2.4131 2.2160 1.5517 1.5517 1.1712 1.1712 0.2969
0.7324 0.7324 0.7730 0.7730 0.7449 0.7449 0.6330 0.6330 0.6530 0.4889
0.4889 0.0582 0.0582 0.4165 0.3542 0.3542 0.3095 0.3063 0.2895 0.2895
0.1750 0.1677 0.1680 0.1841 0.1878 0.1899 0.2558 0.2277 0.2357 0.2357
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.74207072
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400514.33556000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72346221
PAW double counting = 61791.66518005 -60170.06893282
entropy T*S EENTRO = 0.00104126
eigenvalues EBANDS = -2392.07015231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37101530 eV
energy without entropy = -417.37205657 energy(sigma->0) = -417.37136239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11225
total energy-change (2. order) : 0.2815194E-01 (-0.2126732E-03)
number of electron 674.0000009 magnetization 0.4911720
augmentation part 200.1552590 magnetization 0.5566920
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.477525 electrons x Angstroem
Tr[quadrupol] -14414.345017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006671 eV
added-field ion interaction -16.982124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74140E-01 rms(broyden)= 0.74140E-01
rms(prec ) = 0.96078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
22.2659 3.3376 2.3730 2.3730 2.2196 2.2196 1.4212 1.2163 1.2163 0.2969
1.0414 0.9277 0.9277 0.7431 0.7431 0.6327 0.6327 0.7023 0.6418 0.5337
0.4543 0.4543 0.0598 0.0598 0.4007 0.3518 0.3341 0.3173 0.3173 0.2953
0.2854 0.1749 0.1677 0.1680 0.1840 0.1899 0.1878 0.2579 0.2473 0.2276
0.2380 0.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.66343073
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400506.54648886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73876076
PAW double counting = 61795.69578265 -60174.12376790
entropy T*S EENTRO = 0.00111355
eigenvalues EBANDS = -2398.74356989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34286336 eV
energy without entropy = -417.34397691 energy(sigma->0) = -417.34323454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12303
total energy-change (2. order) :-0.6309466E-02 (-0.5681644E-03)
number of electron 674.0000009 magnetization 0.3192524
augmentation part 200.1565731 magnetization 0.3249003
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.436760 electrons x Angstroem
Tr[quadrupol] -14413.578653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005581 eV
added-field ion interaction -14.229261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61832E-01 rms(broyden)= 0.61830E-01
rms(prec ) = 0.75247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
22.3345 4.2237 2.7879 2.3841 2.3841 2.1130 1.3827 1.2252 1.2252 1.0957
0.2966 0.8860 0.8860 0.7355 0.7355 0.7457 0.6392 0.6392 0.6479 0.5840
0.4959 0.4959 0.0594 0.0594 0.4243 0.3574 0.3574 0.3201 0.3201 0.3031
0.2844 0.2844 0.2500 0.2477 0.2275 0.2375 0.2342 0.1899 0.1839 0.1877
0.1749 0.1677 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.41738336
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400491.77457509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72033974
PAW double counting = 61803.20961122 -60181.65434797
entropy T*S EENTRO = 0.00117182
eigenvalues EBANDS = -2416.24063148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34917283 eV
energy without entropy = -417.35034465 energy(sigma->0) = -417.34956343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12170
total energy-change (2. order) :-0.9236881E-01 (-0.4648427E-03)
number of electron 674.0000009 magnetization 0.0288381
augmentation part 200.1580108 magnetization 0.0303170
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.404278 electrons x Angstroem
Tr[quadrupol] -14413.052342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004781 eV
added-field ion interaction -11.964816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55211E-01 rms(broyden)= 0.55209E-01
rms(prec ) = 0.61584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
22.3988 5.4983 2.8669 2.3908 2.3908 2.1506 1.2363 1.2363 1.2769 1.2769
0.2988 0.7293 0.7293 0.8239 0.8239 0.7682 0.7682 0.6305 0.6305 0.6525
0.5152 0.5152 0.5405 0.0536 0.0727 0.4142 0.3548 0.3548 0.3076 0.3076
0.3000 0.2897 0.1748 0.1677 0.1680 0.1839 0.1899 0.1877 0.2746 0.2274
0.2471 0.2471 0.2377 0.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.68262747
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400480.17014691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61573106
PAW double counting = 61806.77743384 -60185.22250946
entropy T*S EENTRO = 0.00119943
eigenvalues EBANDS = -2430.09775266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44154163 eV
energy without entropy = -417.44274107 energy(sigma->0) = -417.44194144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12430
total energy-change (2. order) :-0.8144585E-01 (-0.5484206E-03)
number of electron 674.0000009 magnetization -0.3725532
augmentation part 200.1614328 magnetization -0.3452946
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.389868 electrons x Angstroem
Tr[quadrupol] -14412.676920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004447 eV
added-field ion interaction -10.375120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64885E-01 rms(broyden)= 0.64884E-01
rms(prec ) = 0.70759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
21.3640 4.5643 2.5746 2.2409 2.2409 2.0742 1.1075 1.1075 1.1517 1.1517
0.3112 0.8163 0.8163 0.6590 0.6590 0.7243 0.6856 0.6856 0.5460 0.5460
0.0394 0.0522 0.3899 0.3899 0.3579 0.3365 0.3165 0.3004 0.2930 0.1752
0.1682 0.1678 0.1878 0.1899 0.2127 0.2724 0.2353 0.2394 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.27265849
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400471.28042123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52105821
PAW double counting = 61808.89514689 -60187.34853853
entropy T*S EENTRO = 0.00097861
eigenvalues EBANDS = -2440.55574550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52298748 eV
energy without entropy = -417.52396609 energy(sigma->0) = -417.52331369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12036
total energy-change (2. order) :-0.3962838E-01 (-0.4638747E-03)
number of electron 674.0000009 magnetization -0.3060428
augmentation part 200.1681963 magnetization -0.2193282
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.387978 electrons x Angstroem
Tr[quadrupol] -14412.462286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004404 eV
added-field ion interaction -10.324830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84229E-01 rms(broyden)= 0.84228E-01
rms(prec ) = 0.90983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
21.3906 4.8860 2.2358 2.2358 2.5428 2.1871 1.4307 1.1088 1.1088 0.3056
0.7834 0.7834 0.8528 0.8528 0.6598 0.6598 0.7162 0.7162 0.6347 0.4978
0.4978 0.0327 0.0484 0.4180 0.3797 0.3535 0.3232 0.3232 0.1752 0.1682
0.1678 0.1878 0.1901 0.2127 0.2930 0.2959 0.2706 0.2355 0.2397 0.2470
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.32299125
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400465.87392206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47475556
PAW double counting = 61805.32328276 -60183.75031984
entropy T*S EENTRO = 0.00102048
eigenvalues EBANDS = -2446.03229960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56261586 eV
energy without entropy = -417.56363634 energy(sigma->0) = -417.56295602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11538
total energy-change (2. order) :-0.1084774E-01 (-0.2508091E-03)
number of electron 674.0000009 magnetization -0.3331980
augmentation part 200.1683943 magnetization -0.2665614
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.377264 electrons x Angstroem
Tr[quadrupol] -14411.301432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004164 eV
added-field ion interaction -26.923912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96478E-01 rms(broyden)= 0.96478E-01
rms(prec ) = 0.10279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
21.8370 4.8858 2.2099 2.2099 2.5477 2.2612 1.4455 1.1305 1.1305 0.3257
0.8623 0.8623 0.7784 0.7784 0.7638 0.7638 0.6820 0.6820 0.6342 0.4833
0.4833 0.0193 0.0471 0.3925 0.3925 0.3489 0.3489 0.3278 0.1760 0.1682
0.1677 0.1878 0.1901 0.2099 0.3046 0.2914 0.2747 0.2747 0.2354 0.2415
0.2477 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.72414977
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400461.24629321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46220902
PAW double counting = 61808.15990507 -60186.58889057
entropy T*S EENTRO = 0.00096180
eigenvalues EBANDS = -2434.05738108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57346361 eV
energy without entropy = -417.57442541 energy(sigma->0) = -417.57378421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10799
total energy-change (2. order) : 0.2393538E-02 (-0.1155932E-03)
number of electron 674.0000009 magnetization -0.3712191
augmentation part 200.1693352 magnetization -0.3053803
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.378483 electrons x Angstroem
Tr[quadrupol] -14410.802113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004191 eV
added-field ion interaction -34.915704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10813E+00 rms(broyden)= 0.10813E+00
rms(prec ) = 0.11469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
21.9339 4.9936 2.1409 2.1409 2.5164 2.2649 1.4975 0.5910 1.1453 1.1453
0.1669 0.8611 0.8611 0.7809 0.7809 0.8028 0.8028 0.6817 0.6817 0.6631
0.5279 0.5279 0.0378 0.0812 0.3802 0.3802 0.3398 0.3348 0.3348 0.3086
0.1681 0.1678 0.1745 0.1879 0.1899 0.2109 0.2923 0.2833 0.2706 0.2353
0.2381 0.2479 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.73233020
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400459.39678122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46201305
PAW double counting = 61808.81746067 -60187.24777535
entropy T*S EENTRO = 0.00090032
eigenvalues EBANDS = -2427.91109332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57107007 eV
energy without entropy = -417.57197039 energy(sigma->0) = -417.57137018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9580
total energy-change (2. order) : 0.2317446E-02 (-0.1994422E-04)
number of electron 674.0000009 magnetization -0.2822208
augmentation part 200.1701730 magnetization -0.2102733
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.382160 electrons x Angstroem
Tr[quadrupol] -14410.553536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004273 eV
added-field ion interaction -39.815767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11305E+00 rms(broyden)= 0.11305E+00
rms(prec ) = 0.12032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
22.0438 5.2363 1.8299 2.5704 2.0941 2.0941 2.2827 1.5661 1.0967 1.0967
0.2896 0.9138 0.9138 0.8011 0.8011 0.8290 0.8290 0.6987 0.6987 0.6963
0.5619 0.0335 0.4590 0.4590 0.0697 0.3866 0.3742 0.3622 0.3319 0.3319
0.1751 0.1681 0.1678 0.1877 0.1898 0.2110 0.2985 0.2924 0.2737 0.2623
0.2353 0.2387 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.83218537
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400458.91927574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46231120
PAW double counting = 61808.58085563 -60187.01172253
entropy T*S EENTRO = 0.00089151
eigenvalues EBANDS = -2423.48587364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56875262 eV
energy without entropy = -417.56964413 energy(sigma->0) = -417.56904979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12237
total energy-change (2. order) :-0.3290997E-01 (-0.2529564E-03)
number of electron 674.0000009 magnetization -0.2265875
augmentation part 200.1665155 magnetization -0.1670378
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.395898 electrons x Angstroem
Tr[quadrupol] -14410.417320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004585 eV
added-field ion interaction -43.609481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10208E+00 rms(broyden)= 0.10208E+00
rms(prec ) = 0.11918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
16.7998 5.4943 2.7336 2.5559 1.8484 1.5139 1.5139 1.3832 1.2782 1.2782
0.3187 0.8375 0.8375 0.7522 0.7522 0.6688 0.6688 0.5465 0.5210 0.5210
0.0247 0.0362 0.4520 0.3669 0.3645 0.3409 0.3149 0.3149 0.1682 0.1677
0.1752 0.1886 0.1882 0.2872 0.2724 0.2345 0.2386 0.2604 0.2511 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.03815872
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400460.50561219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44230364
PAW double counting = 61809.21930593 -60187.64689608
entropy T*S EENTRO = 0.00074033
eigenvalues EBANDS = -2418.12153853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60166259 eV
energy without entropy = -417.60240293 energy(sigma->0) = -417.60190937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13692
total energy-change (2. order) :-0.5988449E-01 (-0.4596130E-03)
number of electron 674.0000009 magnetization -0.1176113
augmentation part 200.1661082 magnetization -0.0634639
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.409742 electrons x Angstroem
Tr[quadrupol] -14410.268482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004912 eV
added-field ion interaction -46.356971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96402E-01 rms(broyden)= 0.96402E-01
rms(prec ) = 0.12817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
16.9033 5.5616 3.0410 2.5025 1.8481 1.5243 1.5243 1.4195 1.2895 1.2895
0.3257 0.8758 0.8758 0.7604 0.7604 0.6686 0.6686 0.5340 0.5340 0.5365
0.0178 0.0358 0.4590 0.3654 0.3654 0.3248 0.3248 0.3409 0.3259 0.1681
0.1676 0.1753 0.1878 0.1887 0.2897 0.2724 0.2346 0.2372 0.2466 0.2519
0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.29034282
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400460.79742059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38985919
PAW double counting = 61810.63996719 -60189.08139478
entropy T*S EENTRO = 0.00043377
eigenvalues EBANDS = -2415.07521027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66154709 eV
energy without entropy = -417.66198085 energy(sigma->0) = -417.66169168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12324
total energy-change (2. order) :-0.2490810E-01 (-0.1719898E-03)
number of electron 674.0000009 magnetization 0.0456724
augmentation part 200.1650266 magnetization 0.0778081
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.394019 electrons x Angstroem
Tr[quadrupol] -14411.209262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004542 eV
added-field ion interaction -26.944037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69285E-01 rms(broyden)= 0.69285E-01
rms(prec ) = 0.91478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
16.8752 6.5144 3.4075 2.4836 2.1728 1.5939 1.5939 1.3945 1.3945 1.1364
1.1364 0.3378 0.7703 0.7703 0.6437 0.6437 0.7645 0.7186 0.0320 0.0320
0.5725 0.5524 0.4823 0.4823 0.3701 0.3701 0.3446 0.3217 0.3217 0.1681
0.1675 0.1755 0.1879 0.1886 0.2950 0.2825 0.2708 0.2511 0.2327 0.2386
0.2386 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.70364694
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400461.02680011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36314855
PAW double counting = 61810.99752899 -60189.43638716
entropy T*S EENTRO = 0.00067367
eigenvalues EBANDS = -2434.26014165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68645519 eV
energy without entropy = -417.68712886 energy(sigma->0) = -417.68667975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13032
total energy-change (2. order) :-0.5497100E-01 (-0.3024686E-03)
number of electron 674.0000009 magnetization 0.1605291
augmentation part 200.1624816 magnetization 0.1598889
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.398476 electrons x Angstroem
Tr[quadrupol] -14410.848756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004645 eV
added-field ion interaction -33.193341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51774E-01 rms(broyden)= 0.51773E-01
rms(prec ) = 0.71690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
16.9903 7.0414 3.6664 2.5902 2.1913 1.5274 1.5274 1.4702 1.4702 1.1098
1.1098 0.3275 0.8701 0.8701 0.6974 0.6974 0.7373 0.7373 0.6052 0.5676
0.4956 0.4956 0.0333 0.0333 0.4178 0.3843 0.3439 0.3439 0.1681 0.1675
0.1755 0.1870 0.1887 0.3126 0.3126 0.2875 0.2221 0.2340 0.2409 0.2455
0.2504 0.2693 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.45423909
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400460.89388015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31222521
PAW double counting = 61811.85754093 -60190.29783851
entropy T*S EENTRO = 0.00076923
eigenvalues EBANDS = -2428.14635758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74142619 eV
energy without entropy = -417.74219543 energy(sigma->0) = -417.74168261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11803
total energy-change (2. order) :-0.1974029E-01 (-0.1252082E-03)
number of electron 674.0000009 magnetization 0.2205050
augmentation part 200.1618304 magnetization 0.1982106
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.404910 electrons x Angstroem
Tr[quadrupol] -14410.654746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004796 eV
added-field ion interaction -37.353591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48896E-01 rms(broyden)= 0.48896E-01
rms(prec ) = 0.68665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
17.6799 8.3277 3.7243 2.6102 2.4196 1.4766 1.4766 1.6715 1.2141 1.2141
1.1709 1.1709 0.3238 0.7577 0.7577 0.8210 0.6783 0.6783 0.7448 0.0331
0.0331 0.5347 0.5347 0.4981 0.4981 0.3877 0.3593 0.1679 0.1675 0.1753
0.1870 0.1888 0.3448 0.3316 0.3127 0.3127 0.2167 0.2348 0.2405 0.2454
0.2504 0.2787 0.2787 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.29383755
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400461.44676428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29688274
PAW double counting = 61811.02875551 -60189.46314849
entropy T*S EENTRO = 0.00082003
eigenvalues EBANDS = -2423.44342514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76116649 eV
energy without entropy = -417.76198652 energy(sigma->0) = -417.76143983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11521
total energy-change (2. order) :-0.1144627E-01 (-0.6476579E-04)
number of electron 674.0000009 magnetization 0.1772572
augmentation part 200.1615418 magnetization 0.1396144
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.404544 electrons x Angstroem
Tr[quadrupol] -14410.647573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004788 eV
added-field ion interaction -38.526892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40247E-01 rms(broyden)= 0.40246E-01
rms(prec ) = 0.52361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
12.9285 8.6889 3.1195 2.4970 2.4970 1.9348 1.4397 0.9496 0.9496 0.3679
0.9573 0.9573 0.9167 0.9167 0.7247 0.7247 0.7214 0.7214 0.5982 0.5357
0.4816 0.4816 0.0304 0.0304 0.3607 0.3607 0.1674 0.1742 0.1742 0.1883
0.3289 0.2119 0.3105 0.3008 0.2788 0.2788 0.2594 0.2380 0.2418 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.12054544
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400462.44239040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28985413
PAW double counting = 61809.81282212 -60188.23926839
entropy T*S EENTRO = 0.00094354
eigenvalues EBANDS = -2421.28699479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77261276 eV
energy without entropy = -417.77355631 energy(sigma->0) = -417.77292728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10729
total energy-change (2. order) :-0.8650588E-02 (-0.1322285E-04)
number of electron 674.0000009 magnetization 0.0828768
augmentation part 200.1625373 magnetization 0.0532527
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.400492 electrons x Angstroem
Tr[quadrupol] -14411.286301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004692 eV
added-field ion interaction -26.191773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36245E-01 rms(broyden)= 0.36245E-01
rms(prec ) = 0.44371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
13.3566 8.9319 3.0958 2.5209 2.5209 1.9824 1.4871 0.9496 0.9496 1.1343
1.1343 0.3718 0.8303 0.8303 0.7140 0.7140 0.7727 0.7727 0.5641 0.5641
0.4983 0.4983 0.0270 0.0270 0.3777 0.3611 0.3321 0.3321 0.1675 0.1741
0.1741 0.1884 0.2052 0.3110 0.2934 0.2750 0.2606 0.2606 0.2382 0.2413
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.45576005
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400462.52717198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28351645
PAW double counting = 61809.83458488 -60188.26442935
entropy T*S EENTRO = 0.00101071
eigenvalues EBANDS = -2433.53640969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78126335 eV
energy without entropy = -417.78227406 energy(sigma->0) = -417.78160025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9494
total energy-change (2. order) :-0.6496169E-02 (-0.9201002E-05)
number of electron 674.0000009 magnetization 0.0300625
augmentation part 200.1643462 magnetization 0.0185828
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.402430 electrons x Angstroem
Tr[quadrupol] -14410.836519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004738 eV
added-field ion interaction -34.723443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35049E-01 rms(broyden)= 0.35049E-01
rms(prec ) = 0.43536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
13.8349 9.0345 3.0867 2.5345 2.5345 1.9359 1.5346 1.2592 1.2592 0.9629
0.9629 0.3718 0.8823 0.8823 0.7094 0.7094 0.7610 0.7610 0.6111 0.6111
0.5067 0.5067 0.0258 0.0258 0.4319 0.3582 0.3582 0.3352 0.3109 0.1673
0.1745 0.1745 0.1874 0.1940 0.2093 0.2977 0.2789 0.2789 0.2613 0.2380
0.2425 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.92404499
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400461.91044619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27601808
PAW double counting = 61809.22043750 -60187.65219868
entropy T*S EENTRO = 0.00097127
eigenvalues EBANDS = -2425.61846208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78775952 eV
energy without entropy = -417.78873079 energy(sigma->0) = -417.78808327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8495
total energy-change (2. order) :-0.3666521E-02 (-0.6419200E-05)
number of electron 674.0000009 magnetization 0.0049378
augmentation part 200.1652913 magnetization 0.0047295
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.402801 electrons x Angstroem
Tr[quadrupol] -14410.635360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004747 eV
added-field ion interaction -38.360896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34041E-01 rms(broyden)= 0.34041E-01
rms(prec ) = 0.42122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
14.7320 9.2722 3.1447 2.5869 2.5869 1.9296 1.9296 1.4180 0.9627 0.9627
1.1165 0.3675 1.0201 0.8702 0.8702 0.6983 0.6983 0.7191 0.7191 0.6038
0.6038 0.4991 0.4991 0.0265 0.0265 0.3728 0.3528 0.3528 0.3351 0.1671
0.1715 0.1715 0.1752 0.1884 0.3101 0.2069 0.2871 0.2813 0.2760 0.2595
0.2380 0.2419 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.28658280
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400461.35844225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27290323
PAW double counting = 61809.27207740 -60187.70560303
entropy T*S EENTRO = 0.00101717
eigenvalues EBANDS = -2422.53183694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79142604 eV
energy without entropy = -417.79244321 energy(sigma->0) = -417.79176510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8437
total energy-change (2. order) :-0.1855211E-02 (-0.7283323E-05)
number of electron 674.0000009 magnetization 0.0693934
augmentation part 200.1657087 magnetization 0.0756460
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.402646 electrons x Angstroem
Tr[quadrupol] -14410.556739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004743 eV
added-field ion interaction -39.547406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34090E-01 rms(broyden)= 0.34090E-01
rms(prec ) = 0.41758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
14.4103 9.4041 3.1351 2.5829 2.5829 2.1781 2.1781 1.4214 0.9801 0.9801
1.1660 1.1660 0.3698 0.8529 0.8529 0.6947 0.6947 0.7189 0.7189 0.6144
0.6144 0.4991 0.4991 0.0265 0.0265 0.4346 0.3662 0.3662 0.3347 0.3270
0.3150 0.1672 0.1713 0.1713 0.1744 0.1884 0.2068 0.2864 0.2780 0.2769
0.2593 0.2380 0.2419 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.10007665
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400460.94652890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27282889
PAW double counting = 61809.40709643 -60187.84099817
entropy T*S EENTRO = 0.00100732
eigenvalues EBANDS = -2421.75863906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79328125 eV
energy without entropy = -417.79428857 energy(sigma->0) = -417.79361702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7729
total energy-change (2. order) :-0.2504055E-03 (-0.7235327E-05)
number of electron 674.0000009 magnetization 0.0391611
augmentation part 200.1649557 magnetization 0.0330928
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.400579 electrons x Angstroem
Tr[quadrupol] -14410.474555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004694 eV
added-field ion interaction -40.539565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34709E-01 rms(broyden)= 0.34709E-01
rms(prec ) = 0.41859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
9.1758 7.2329 3.0285 3.0545 2.5132 2.1160 2.1160 1.2646 1.1631 1.1631
0.3714 0.8388 0.8388 0.8363 0.8363 0.7438 0.0247 0.0247 0.4883 0.4883
0.5987 0.5742 0.4986 0.4124 0.1670 0.1685 0.1747 0.3487 0.3351 0.3351
0.2035 0.2084 0.3087 0.2393 0.2483 0.2604 0.2604 0.2954 0.2771 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.10796612
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400460.63722067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27635561
PAW double counting = 61809.98808509 -60188.41989968
entropy T*S EENTRO = 0.00102161
eigenvalues EBANDS = -2421.08171531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79353165 eV
energy without entropy = -417.79455326 energy(sigma->0) = -417.79387219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7175
total energy-change (2. order) :-0.2872457E-03 (-0.2549216E-05)
number of electron 674.0000009 magnetization 0.0478233
augmentation part 200.1656991 magnetization 0.0485543
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.400549 electrons x Angstroem
Tr[quadrupol] -14410.465202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004694 eV
added-field ion interaction -40.536535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34798E-01 rms(broyden)= 0.34798E-01
rms(prec ) = 0.42109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
9.3581 7.1981 3.1344 3.2728 2.4853 2.2254 2.2254 1.3481 1.1843 1.1843
0.3680 0.9477 0.9477 0.8404 0.8404 0.6748 0.6748 0.4912 0.4912 0.0229
0.0229 0.5493 0.4983 0.4496 0.4081 0.1670 0.1685 0.1750 0.3483 0.3344
0.3344 0.2033 0.2086 0.3110 0.2396 0.2481 0.2595 0.2595 0.2949 0.2772
0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.11099699
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400460.28614723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27689260
PAW double counting = 61809.63563559 -60188.06651020
entropy T*S EENTRO = 0.00101698
eigenvalues EBANDS = -2421.43757923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79381890 eV
energy without entropy = -417.79483588 energy(sigma->0) = -417.79415789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6940
total energy-change (2. order) : 0.3169452E-03 (-0.2209996E-05)
number of electron 674.0000009 magnetization 0.0531880
augmentation part 200.1660373 magnetization 0.0523676
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.398768 electrons x Angstroem
Tr[quadrupol] -14410.451101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004652 eV
added-field ion interaction -40.356354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34818E-01 rms(broyden)= 0.34818E-01
rms(prec ) = 0.41746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
9.4202 7.3005 3.1307 3.5067 2.5306 2.3236 2.3236 1.7196 1.2168 0.3595
1.0790 1.0790 0.8991 0.8481 0.8481 0.7059 0.7059 0.4968 0.4968 0.0225
0.0225 0.5507 0.5507 0.5185 0.4074 0.1670 0.1688 0.1748 0.2054 0.2054
0.3402 0.3402 0.3482 0.3295 0.2396 0.2481 0.2590 0.2590 0.2950 0.2868
0.2868 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.29121920
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400459.81687664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27833004
PAW double counting = 61809.63852862 -60188.06841538
entropy T*S EENTRO = 0.00101896
eigenvalues EBANDS = -2422.08918235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79350195 eV
energy without entropy = -417.79452091 energy(sigma->0) = -417.79384161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6880
total energy-change (2. order) : 0.7148310E-03 (-0.1888376E-05)
number of electron 674.0000009 magnetization 0.0534264
augmentation part 200.1667965 magnetization 0.0514727
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.396052 electrons x Angstroem
Tr[quadrupol] -14410.433508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004589 eV
added-field ion interaction -40.081424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34327E-01 rms(broyden)= 0.34327E-01
rms(prec ) = 0.40739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
9.5685 7.6852 3.2264 3.6838 2.5602 2.3787 2.3787 1.8568 1.2335 1.0830
1.0830 0.3284 0.8606 0.8606 0.8613 0.8613 0.6563 0.6563 0.5032 0.5032
0.0254 0.0254 0.5426 0.4967 0.4712 0.3894 0.3485 0.3415 0.3415 0.1669
0.1687 0.1747 0.2045 0.2045 0.3104 0.2920 0.2920 0.2396 0.2465 0.2584
0.2584 0.2730 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.56621212
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400459.13618969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27994304
PAW double counting = 61809.62765965 -60188.05694960
entropy T*S EENTRO = 0.00102704
eigenvalues EBANDS = -2423.04636527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79278712 eV
energy without entropy = -417.79381416 energy(sigma->0) = -417.79312947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6569
total energy-change (2. order) : 0.6833908E-03 (-0.1594395E-05)
number of electron 674.0000009 magnetization 0.0546201
augmentation part 200.1676349 magnetization 0.0524302
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.393264 electrons x Angstroem
Tr[quadrupol] -14410.529665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004525 eV
added-field ion interaction -37.452581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33501E-01 rms(broyden)= 0.33501E-01
rms(prec ) = 0.39729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
10.1806 8.4184 3.2213 3.7358 2.5703 2.4520 2.4520 1.8541 1.2373 0.3313
1.0420 1.0420 0.8926 0.8926 0.9033 0.9033 0.5354 0.5354 0.6538 0.6538
0.0176 0.0328 0.5361 0.5361 0.5371 0.1669 0.1688 0.1747 0.3890 0.2025
0.2025 0.3535 0.3535 0.3477 0.3123 0.3123 0.2938 0.2938 0.2750 0.2393
0.2655 0.2592 0.2477 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.19512020
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400458.33491690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28131003
PAW double counting = 61809.70299543 -60188.13225708
entropy T*S EENTRO = 0.00103132
eigenvalues EBANDS = -2426.47726233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79210373 eV
energy without entropy = -417.79313505 energy(sigma->0) = -417.79244751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6323
total energy-change (2. order) : 0.5474375E-03 (-0.1353462E-05)
number of electron 674.0000009 magnetization 0.0694389
augmentation part 200.1683841 magnetization 0.0668478
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.390591 electrons x Angstroem
Tr[quadrupol] -14410.566078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004463 eV
added-field ion interaction -36.032670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32717E-01 rms(broyden)= 0.32717E-01
rms(prec ) = 0.38795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9661
8.2781 2.3634 3.4044 2.5946 2.2224 2.2224 1.5512 1.4264 1.2376 0.2415
1.0084 0.9099 0.9099 0.9403 0.8202 0.0168 0.5313 0.5313 0.6803 0.5988
0.5988 0.4781 0.4781 0.1750 0.1689 0.1668 0.3897 0.2009 0.3145 0.3145
0.3380 0.3380 0.3290 0.3009 0.2376 0.2857 0.2712 0.2712 0.2491 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.61509268
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400457.59936143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28247346
PAW double counting = 61809.83845631 -60188.26795744
entropy T*S EENTRO = 0.00103264
eigenvalues EBANDS = -2428.63316809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79155630 eV
energy without entropy = -417.79258893 energy(sigma->0) = -417.79190051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13870
total energy-change (2. order) : 0.1419514E-01 (-0.2353239E-03)
number of electron 674.0000009 magnetization 0.0533886
augmentation part 200.1770180 magnetization 0.0484084
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.361638 electrons x Angstroem
Tr[quadrupol] -14410.835544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003826 eV
added-field ion interaction -22.571756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36859E-01 rms(broyden)= 0.36857E-01
rms(prec ) = 0.39284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
8.6174 2.7566 3.3974 2.6085 2.2310 2.2310 1.5218 1.4641 1.2396 0.2365
1.0146 0.9509 0.9049 0.9049 0.8106 0.6040 0.6040 0.6793 0.0175 0.5962
0.5962 0.4835 0.4835 0.1760 0.1689 0.1667 0.1906 0.3783 0.3727 0.2178
0.3485 0.3316 0.3168 0.3168 0.3084 0.2378 0.2499 0.2857 0.2676 0.2676
0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.07664348
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400448.92766396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30560886
PAW double counting = 61810.72645729 -60189.15417261
entropy T*S EENTRO = 0.00112367
eigenvalues EBANDS = -2450.77723347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77736115 eV
energy without entropy = -417.77848482 energy(sigma->0) = -417.77773571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8425
total energy-change (2. order) :-0.1702568E-02 (-0.1433151E-04)
number of electron 674.0000009 magnetization 0.0396855
augmentation part 200.1779723 magnetization 0.0371006
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.355654 electrons x Angstroem
Tr[quadrupol] -14411.069814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003700 eV
added-field ion interaction -16.892598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32381E-01 rms(broyden)= 0.32380E-01
rms(prec ) = 0.34692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9919
9.1677 3.2935 3.4090 2.6177 2.2189 2.2189 1.6471 1.4440 0.2496 1.2397
1.0206 1.0206 1.0387 0.9445 0.7204 0.7204 0.0186 0.6961 0.6522 0.6198
0.5584 0.5474 0.4651 0.3861 0.3861 0.1667 0.1690 0.1732 0.1817 0.1901
0.2997 0.2997 0.3510 0.3325 0.3325 0.2353 0.2974 0.2844 0.2713 0.2713
0.2493 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.75592716
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400447.84560224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30486091
PAW double counting = 61811.24904558 -60189.67879495
entropy T*S EENTRO = 0.00108782
eigenvalues EBANDS = -2457.53746359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77906372 eV
energy without entropy = -417.78015154 energy(sigma->0) = -417.77942633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.7412369E-03 (-0.4575729E-04)
number of electron 674.0000009 magnetization 0.0200580
augmentation part 200.1814297 magnetization 0.0182308
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.337374 electrons x Angstroem
Tr[quadrupol] -14411.060464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003330 eV
added-field ion interaction -13.004554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25624E-01 rms(broyden)= 0.25623E-01
rms(prec ) = 0.27827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
9.1522 4.3379 3.4275 2.6849 2.2406 2.2406 1.8256 1.2794 1.2794 1.2101
1.1331 1.1331 0.2516 0.9388 0.7929 0.7929 0.0204 0.6722 0.6133 0.5758
0.5758 0.5569 0.5569 0.3896 0.3896 0.3665 0.2932 0.2932 0.1763 0.1663
0.1685 0.1685 0.1919 0.3340 0.3340 0.3121 0.2338 0.2494 0.2494 0.2709
0.2709 0.2831 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.64434142
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400443.71813050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30648147
PAW double counting = 61812.52928781 -60190.96188279
entropy T*S EENTRO = 0.00113887
eigenvalues EBANDS = -2465.55291680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77980496 eV
energy without entropy = -417.78094382 energy(sigma->0) = -417.78018458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11876
total energy-change (2. order) : 0.3455018E-03 (-0.9617899E-04)
number of electron 674.0000009 magnetization 0.0120434
augmentation part 200.1868718 magnetization 0.0102276
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.310963 electrons x Angstroem
Tr[quadrupol] -14410.827340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002829 eV
added-field ion interaction -11.058694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16414E-01 rms(broyden)= 0.16412E-01
rms(prec ) = 0.18729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
9.1493 4.6104 3.2339 2.9128 2.2818 2.1354 2.1354 1.4325 1.4325 1.2659
0.2513 1.0118 1.0118 0.8839 0.8140 0.8140 0.0204 0.6617 0.6617 0.6637
0.6024 0.5647 0.5472 0.4545 0.3806 0.3806 0.3069 0.3069 0.1660 0.1677
0.1687 0.1767 0.1912 0.3511 0.3321 0.3321 0.2349 0.3047 0.2493 0.2493
0.2687 0.2733 0.2835 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.59070252
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400437.03314934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31048979
PAW double counting = 61814.50621781 -60192.94331940
entropy T*S EENTRO = 0.00114490
eigenvalues EBANDS = -2474.18342134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77945946 eV
energy without entropy = -417.78060436 energy(sigma->0) = -417.77984109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) : 0.7670984E-03 (-0.2795531E-04)
number of electron 674.0000009 magnetization -0.0034970
augmentation part 200.1902187 magnetization -0.0054531
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.294651 electrons x Angstroem
Tr[quadrupol] -14410.638734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002540 eV
added-field ion interaction -10.478596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12030E-01 rms(broyden)= 0.12029E-01
rms(prec ) = 0.13901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9646
8.5117 3.2797 3.2797 2.2326 2.0832 1.8209 1.6682 1.2284 1.0537 1.0537
1.0212 0.9922 0.7640 0.7640 0.7101 0.7101 0.0120 0.6004 0.5073 0.5073
0.4274 0.4274 0.4195 0.1665 0.1706 0.1694 0.1911 0.3872 0.3671 0.2200
0.2882 0.2882 0.3340 0.3037 0.3037 0.2480 0.2518 0.2653 0.2797 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.17108907
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400432.65815989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31335661
PAW double counting = 61815.68629542 -60194.12571837
entropy T*S EENTRO = 0.00113408
eigenvalues EBANDS = -2479.13856487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77869236 eV
energy without entropy = -417.77982644 energy(sigma->0) = -417.77907038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) : 0.9184326E-03 (-0.4092438E-04)
number of electron 674.0000009 magnetization -0.0000961
augmentation part 200.1943922 magnetization -0.0007114
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.273469 electrons x Angstroem
Tr[quadrupol] -14410.395802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002188 eV
added-field ion interaction -9.725324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74375E-02 rms(broyden)= 0.74354E-02
rms(prec ) = 0.89266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9673
8.5937 3.2578 3.2578 2.3190 2.1070 1.8884 1.5672 1.5672 1.0574 1.0574
1.0583 0.9919 0.7684 0.7684 0.7343 0.7343 0.0120 0.6112 0.5721 0.5721
0.4903 0.4435 0.3999 0.3891 0.3799 0.1665 0.1694 0.1706 0.1886 0.2904
0.2904 0.2208 0.3370 0.3315 0.3038 0.3038 0.2744 0.2679 0.2443 0.2523
0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.92471355
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400426.98011403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31626329
PAW double counting = 61817.03716437 -60195.47832623
entropy T*S EENTRO = 0.00113215
eigenvalues EBANDS = -2485.57048260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77777392 eV
energy without entropy = -417.77890607 energy(sigma->0) = -417.77815131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7190
total energy-change (2. order) :-0.1720392E-03 (-0.1975921E-05)
number of electron 674.0000009 magnetization -0.0027499
augmentation part 200.1947638 magnetization -0.0035715
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.270084 electrons x Angstroem
Tr[quadrupol] -14410.354511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002134 eV
added-field ion interaction -9.604937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62151E-02 rms(broyden)= 0.62148E-02
rms(prec ) = 0.71277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9722
8.5970 3.3425 3.0895 2.6164 2.1061 1.8694 1.7150 1.7150 1.1695 1.0619
1.0619 0.9911 0.7822 0.7822 0.8384 0.0127 0.6864 0.6864 0.5833 0.5833
0.5039 0.4478 0.4478 0.2963 0.2963 0.1665 0.1693 0.1704 0.1853 0.3829
0.3829 0.3579 0.3366 0.2282 0.2282 0.3155 0.2956 0.2921 0.2740 0.2667
0.2523 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.04515431
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400426.03122497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31549316
PAW double counting = 61817.34582545 -60195.78707980
entropy T*S EENTRO = 0.00111429
eigenvalues EBANDS = -2486.63910399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77794596 eV
energy without entropy = -417.77906026 energy(sigma->0) = -417.77831739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7777
total energy-change (2. order) : 0.3371314E-03 (-0.4837554E-05)
number of electron 674.0000009 magnetization -0.0044217
augmentation part 200.1960562 magnetization -0.0048262
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.262278 electrons x Angstroem
Tr[quadrupol] -14410.257029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002012 eV
added-field ion interaction -9.327345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47711E-02 rms(broyden)= 0.47707E-02
rms(prec ) = 0.54379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
8.5971 3.3776 3.0838 2.9293 2.1151 1.8785 1.7202 1.7202 1.1951 1.0294
1.0294 1.0394 0.9922 0.7521 0.7521 0.0148 0.7117 0.7117 0.6026 0.3627
0.3627 0.5488 0.5000 0.5000 0.4373 0.1665 0.1692 0.1705 0.1859 0.2016
0.3916 0.3625 0.3625 0.3394 0.3179 0.2347 0.2968 0.2918 0.2785 0.2686
0.2601 0.2477 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.32286790
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400423.81791352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31575568
PAW double counting = 61817.85436038 -60196.29537612
entropy T*S EENTRO = 0.00111089
eigenvalues EBANDS = -2489.13028961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77760883 eV
energy without entropy = -417.77871972 energy(sigma->0) = -417.77797913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7354
total energy-change (2. order) : 0.1290072E-03 (-0.3602980E-05)
number of electron 674.0000009 magnetization -0.0080145
augmentation part 200.1971105 magnetization -0.0081001
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.255405 electrons x Angstroem
Tr[quadrupol] -14410.221897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001908 eV
added-field ion interaction -8.320872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37531E-02 rms(broyden)= 0.37527E-02
rms(prec ) = 0.42268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9763
8.7576 3.4498 3.1014 3.1014 2.1428 1.8990 1.7087 1.6115 1.4002 1.1399
1.0453 1.0453 0.9923 0.5018 0.5018 0.7089 0.7089 0.7551 0.6929 0.0144
0.6044 0.5605 0.4953 0.4953 0.4586 0.3908 0.1663 0.1692 0.1703 0.1853
0.1893 0.3746 0.3604 0.3367 0.2319 0.3171 0.3081 0.2938 0.2839 0.2701
0.2611 0.2599 0.2455 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32944516
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400422.11263661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31649565
PAW double counting = 61818.21936158 -60196.66036006
entropy T*S EENTRO = 0.00109228
eigenvalues EBANDS = -2491.84275343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77747983 eV
energy without entropy = -417.77857211 energy(sigma->0) = -417.77784392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7603
total energy-change (2. order) :-0.9226726E-04 (-0.4047085E-05)
number of electron 674.0000009 magnetization -0.0098668
augmentation part 200.1981852 magnetization -0.0092761
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.248409 electrons x Angstroem
Tr[quadrupol] -14410.187604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001805 eV
added-field ion interaction -7.351784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25500E-02 rms(broyden)= 0.25494E-02
rms(prec ) = 0.28713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9623
7.4624 3.4070 3.1059 2.4130 2.0892 1.8381 1.4679 1.4679 1.2836 1.0866
1.0126 0.9494 0.9494 0.8506 0.7806 0.0109 0.7112 0.6617 0.5647 0.5233
0.5101 0.4927 0.3976 0.1880 0.1671 0.1775 0.1710 0.1696 0.3682 0.3493
0.2466 0.2507 0.3321 0.2616 0.2712 0.2756 0.2854 0.3206 0.3125 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.29863633
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400420.42398098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31698334
PAW double counting = 61818.47134737 -60196.91190675
entropy T*S EENTRO = 0.00111128
eigenvalues EBANDS = -2494.50163827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77757209 eV
energy without entropy = -417.77868337 energy(sigma->0) = -417.77794252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8870
total energy-change (2. order) :-0.1639416E-03 (-0.1223842E-04)
number of electron 674.0000009 magnetization -0.0079074
augmentation part 200.2003685 magnetization -0.0073932
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.236137 electrons x Angstroem
Tr[quadrupol] -14409.980064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001631 eV
added-field ion interaction -8.397695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11141E-02 rms(broyden)= 0.11104E-02
rms(prec ) = 0.15790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9575
7.4808 3.4528 3.0259 2.4207 2.0837 1.9710 1.4660 1.4660 1.3079 1.1356
1.0272 1.0272 0.8075 0.8075 0.8537 0.8310 0.0199 0.6709 0.5557 0.5557
0.5424 0.4589 0.4589 0.3997 0.1874 0.1670 0.1749 0.1710 0.1696 0.3725
0.3481 0.3293 0.3115 0.3100 0.3100 0.2470 0.2503 0.2797 0.2612 0.2707
0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25289959
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400417.31899701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31875767
PAW double counting = 61819.05307088 -60197.49405353
entropy T*S EENTRO = 0.00110806
eigenvalues EBANDS = -2496.56239728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77773603 eV
energy without entropy = -417.77884409 energy(sigma->0) = -417.77810539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6294
total energy-change (2. order) :-0.1372143E-03 (-0.4910840E-06)
number of electron 674.0000009 magnetization -0.0062843
augmentation part 200.2004229 magnetization -0.0059771
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.234956 electrons x Angstroem
Tr[quadrupol] -14409.651415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001615 eV
added-field ion interaction -14.664875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11479E-02 rms(broyden)= 0.11474E-02
rms(prec ) = 0.16456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
7.4812 3.4731 2.9315 2.5161 2.1771 2.0558 1.5167 1.5167 1.3186 1.2217
1.0430 1.0430 0.8039 0.8039 0.8567 0.7959 0.0199 0.6843 0.6181 0.5731
0.5731 0.4882 0.4882 0.3987 0.1670 0.1740 0.1710 0.1695 0.1874 0.3714
0.3551 0.3294 0.3183 0.3131 0.3131 0.2288 0.2823 0.2720 0.2720 0.2617
0.2503 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.98573520
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400417.14519132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31854055
PAW double counting = 61819.02478990 -60197.46570078
entropy T*S EENTRO = 0.00110980
eigenvalues EBANDS = -2490.46903218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77787325 eV
energy without entropy = -417.77898305 energy(sigma->0) = -417.77824318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4984
total energy-change (2. order) :-0.1349141E-03 (-0.3152410E-06)
number of electron 674.0000009 magnetization -0.0054853
augmentation part 200.2004981 magnetization -0.0053529
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.233892 electrons x Angstroem
Tr[quadrupol] -14409.499728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001600 eV
added-field ion interaction -17.389825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71911E-03 rms(broyden)= 0.71865E-03
rms(prec ) = 0.10519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
7.5038 3.4459 2.9104 2.6000 2.2434 2.0435 1.5353 1.5353 1.3150 1.2621
1.0529 1.0529 0.8933 0.8933 0.8684 0.7951 0.0199 0.7179 0.6779 0.5641
0.5641 0.5808 0.5040 0.4156 0.3925 0.1826 0.1670 0.1711 0.1705 0.1696
0.2017 0.3720 0.3546 0.2471 0.2518 0.2615 0.2721 0.2721 0.2822 0.3296
0.3141 0.3141 0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.26080005
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400416.91941299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31830910
PAW double counting = 61819.03273102 -60197.47349441
entropy T*S EENTRO = 0.00110490
eigenvalues EBANDS = -2487.96992143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77800816 eV
energy without entropy = -417.77911307 energy(sigma->0) = -417.77837646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3895
total energy-change (2. order) :-0.9801412E-04 (-0.1242063E-06)
number of electron 674.0000009 magnetization -0.0042362
augmentation part 200.2004468 magnetization -0.0041757
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.233900 electrons x Angstroem
Tr[quadrupol] -14409.496861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction -17.390415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23054E-03 rms(broyden)= 0.22916E-03
rms(prec ) = 0.26220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
7.5426 3.4216 2.9445 2.6223 2.2230 1.9716 1.7279 1.4655 1.4068 1.4068
1.0588 1.0588 0.9142 0.9142 0.9140 0.8198 0.7678 0.7107 0.0188 0.6023
0.5748 0.5748 0.5043 0.4524 0.4002 0.1671 0.1711 0.1698 0.1698 0.1832
0.1957 0.3727 0.3662 0.3517 0.3311 0.3143 0.3109 0.3109 0.2472 0.2511
0.2819 0.2609 0.2721 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.26020975
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400416.86493304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31797992
PAW double counting = 61819.05684444 -60197.49775736
entropy T*S EENTRO = 0.00110216
eigenvalues EBANDS = -2488.02342763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77810618 eV
energy without entropy = -417.77920834 energy(sigma->0) = -417.77847356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3980
total energy-change (2. order) :-0.1358844E-03 (-0.1166588E-06)
number of electron 674.0000009 magnetization -0.0027658
augmentation part 200.2004227 magnetization -0.0028001
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.233821 electrons x Angstroem
Tr[quadrupol] -14409.529629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001599 eV
added-field ion interaction -16.686948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29963E-03 rms(broyden)= 0.29864E-03
rms(prec ) = 0.38585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
6.3190 3.3756 2.5738 2.4573 2.2882 1.8173 1.8173 1.5193 1.3245 1.2313
0.9700 0.9700 0.9604 0.8847 0.8115 0.0136 0.7054 0.6866 0.6021 0.5732
0.5240 0.4918 0.4116 0.1700 0.1700 0.1711 0.1830 0.1958 0.3817 0.3597
0.3488 0.3226 0.3173 0.3076 0.3057 0.2480 0.2608 0.2608 0.2735 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.96367769
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400416.79128574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31778703
PAW double counting = 61819.08071008 -60197.52178659
entropy T*S EENTRO = 0.00109971
eigenvalues EBANDS = -2488.80031982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77824206 eV
energy without entropy = -417.77934177 energy(sigma->0) = -417.77860863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4292
total energy-change (2. order) :-0.1339995E-03 (-0.1515181E-06)
number of electron 674.0000009 magnetization -0.0015773
augmentation part 200.2004118 magnetization -0.0017020
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.233612 electrons x Angstroem
Tr[quadrupol] -14409.561121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001597 eV
added-field ion interaction -15.974971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34384E-03 rms(broyden)= 0.34299E-03
rms(prec ) = 0.47175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
6.4245 3.3857 3.3857 2.3409 2.3409 1.9062 1.9062 1.5423 1.2856 1.2607
1.0163 0.9822 0.9822 0.9194 0.7948 0.7377 0.7377 0.0143 0.6030 0.5728
0.5728 0.4768 0.4287 0.4234 0.3818 0.1698 0.1698 0.1711 0.1833 0.1953
0.3583 0.3487 0.3167 0.3167 0.3065 0.2480 0.2604 0.2604 0.2720 0.2822
0.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.67565742
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400416.67643738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31758189
PAW double counting = 61819.09687635 -60197.53809711
entropy T*S EENTRO = 0.00109987
eigenvalues EBANDS = -2489.62693268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77837606 eV
energy without entropy = -417.77947593 energy(sigma->0) = -417.77874268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3548
total energy-change (2. order) :-0.8745582E-04 (-0.9558523E-07)
number of electron 674.0000009 magnetization -0.0008853
augmentation part 200.2004108 magnetization -0.0011009
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.233502 electrons x Angstroem
Tr[quadrupol] -14409.594535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001595 eV
added-field ion interaction -15.270815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30409E-03 rms(broyden)= 0.30314E-03
rms(prec ) = 0.42618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
6.5027 4.0370 3.4162 2.3557 2.3557 1.9100 1.9100 1.5069 1.3166 1.3166
1.1666 0.9479 0.9479 0.9261 0.8080 0.8080 0.7322 0.0151 0.6322 0.5864
0.6099 0.4905 0.4905 0.4113 0.1697 0.1697 0.1710 0.1837 0.1959 0.3738
0.3588 0.3494 0.3412 0.3069 0.3069 0.3170 0.2485 0.2605 0.2605 0.2715
0.2816 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.37981495
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400416.61172090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31740401
PAW double counting = 61819.09044554 -60197.53170383
entropy T*S EENTRO = 0.00110055
eigenvalues EBANDS = -2490.39567942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77846352 eV
energy without entropy = -417.77956406 energy(sigma->0) = -417.77883037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3034
total energy-change (2. order) :-0.6528749E-04 (-0.4990853E-07)
number of electron 674.0000009 magnetization -0.0004525
augmentation part 200.2004169 magnetization -0.0007004
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.233411 electrons x Angstroem
Tr[quadrupol] -14409.593830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001594 eV
added-field ion interaction -15.264860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22769E-03 rms(broyden)= 0.22641E-03
rms(prec ) = 0.31333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
6.5208 4.8675 3.4205 2.4195 2.4195 1.8460 1.8253 1.4943 1.4943 1.3398
1.1711 0.9596 0.9596 0.9130 0.8641 0.8357 0.0151 0.6952 0.6952 0.6010
0.5801 0.5137 0.5137 0.4280 0.3783 0.3783 0.1696 0.1696 0.1708 0.1834
0.1951 0.3583 0.3485 0.3179 0.3111 0.3111 0.2973 0.2490 0.2490 0.2619
0.2619 0.2714 0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.38577134
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400416.57966822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31730846
PAW double counting = 61819.08041717 -60197.52167774
entropy T*S EENTRO = 0.00110151
eigenvalues EBANDS = -2490.43365690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77852880 eV
energy without entropy = -417.77963031 energy(sigma->0) = -417.77889597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3148
total energy-change (2. order) :-0.5212161E-04 (-0.5049634E-07)
number of electron 674.0000009 magnetization -0.0001779
augmentation part 200.2004303 magnetization -0.0004221
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.233274 electrons x Angstroem
Tr[quadrupol] -14409.592399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001592 eV
added-field ion interaction -15.255867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22982E-03 rms(broyden)= 0.22856E-03
rms(prec ) = 0.31847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
6.6687 6.1567 3.4243 2.4901 2.4901 1.8920 1.7371 1.7371 1.5479 1.2699
1.2264 1.0106 1.0106 0.9367 0.9367 0.8079 0.7207 0.7207 0.0150 0.6125
0.6125 0.5754 0.4877 0.4877 0.3981 0.1694 0.1694 0.1708 0.1801 0.1854
0.1966 0.3804 0.3589 0.3526 0.3405 0.3155 0.3155 0.3091 0.2485 0.2612
0.2612 0.2712 0.2814 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.39476677
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400416.53292744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31720143
PAW double counting = 61819.08487362 -60197.52616083
entropy T*S EENTRO = 0.00109946
eigenvalues EBANDS = -2490.48930952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77858093 eV
energy without entropy = -417.77968038 energy(sigma->0) = -417.77894741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) :-0.5863641E-04 (-0.5311010E-07)
number of electron 674.0000009 magnetization 0.0000389
augmentation part 200.2004438 magnetization -0.0001442
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.233138 electrons x Angstroem
Tr[quadrupol] -14409.591594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001590 eV
added-field ion interaction -15.247027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13156E-03 rms(broyden)= 0.12934E-03
rms(prec ) = 0.17642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0096
7.6665 4.8490 2.9848 2.4105 1.9321 1.8436 1.8436 1.4967 1.4408 1.1747
0.9879 0.9633 0.9633 0.8904 0.7141 0.7141 0.0120 0.6435 0.5475 0.5475
0.4555 0.4359 0.4359 0.1841 0.1701 0.1706 0.1706 0.1728 0.2006 0.3805
0.3640 0.3378 0.3188 0.3188 0.2508 0.2967 0.2628 0.2842 0.2723 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.40360875
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400416.49550648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31708156
PAW double counting = 61819.08339284 -60197.52467016
entropy T*S EENTRO = 0.00110135
eigenvalues EBANDS = -2490.53552301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77863956 eV
energy without entropy = -417.77974092 energy(sigma->0) = -417.77900668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2883
total energy-change (2. order) :-0.4064618E-04 (-0.3348925E-07)
number of electron 674.0000009 magnetization 0.0001346
augmentation part 200.2004409 magnetization -0.0000106
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.233142 electrons x Angstroem
Tr[quadrupol] -14409.591980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001590 eV
added-field ion interaction -15.247276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58684E-04 rms(broyden)= 0.53528E-04
rms(prec ) = 0.57799E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
8.7457 4.9013 3.0286 2.5646 2.0307 2.0307 1.6641 1.6641 1.4636 1.1516
1.1516 0.9571 0.9571 0.8940 0.7248 0.6976 0.6976 0.0123 0.5468 0.5468
0.5485 0.4506 0.4325 0.3956 0.1999 0.1840 0.1699 0.1708 0.1708 0.1713
0.3788 0.3638 0.3354 0.3194 0.3194 0.2506 0.2902 0.2612 0.2814 0.2749
0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.40335964
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400416.49198063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31701743
PAW double counting = 61819.08488959 -60197.52617650
entropy T*S EENTRO = 0.00110088
eigenvalues EBANDS = -2490.53876620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77868021 eV
energy without entropy = -417.77978108 energy(sigma->0) = -417.77904717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2744
total energy-change (2. order) :-0.2340465E-04 (-0.2118702E-07)
number of electron 674.0000009 magnetization 0.0001898
augmentation part 200.2004265 magnetization 0.0000774
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.233502 electrons x Angstroem
Tr[quadrupol] -14410.016275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001595 eV
added-field ion interaction -6.910625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20189E-03 rms(broyden)= 0.20044E-03
rms(prec ) = 0.29255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
9.2039 5.1439 3.1889 2.8063 2.2970 1.8616 1.6911 1.6911 1.4542 1.2612
1.1796 1.0286 0.9376 0.8827 0.7218 0.7218 0.7253 0.6538 0.0076 0.5423
0.5423 0.4613 0.4266 0.4075 0.4075 0.1967 0.1846 0.1706 0.1706 0.1702
0.1714 0.3679 0.3456 0.2507 0.2583 0.2660 0.2712 0.2807 0.2807 0.3196
0.3196 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74000570
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400416.50174095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31700042
PAW double counting = 61819.08569501 -60197.52698365
entropy T*S EENTRO = 0.00110055
eigenvalues EBANDS = -2498.86565627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77870361 eV
energy without entropy = -417.77980416 energy(sigma->0) = -417.77907046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) :-0.7797440E-05 (-0.6877241E-08)
number of electron 674.0000009 magnetization 0.0001898
augmentation part 200.2004265 magnetization 0.0000774
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.233473 electrons x Angstroem
Tr[quadrupol] -14410.158010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001595 eV
added-field ion interaction -4.123376 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52725456
Ewald energy TEWEN = 350473.02124227
-Hartree energ DENC = -400416.51154442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31701234
PAW double counting = 61819.08568336 -60197.52697091
entropy T*S EENTRO = 0.00110160
eigenvalues EBANDS = -2501.64312354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77871141 eV
energy without entropy = -417.77981301 energy(sigma->0) = -417.77907861
--------------------------------------------------------------------------------------------------------
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 -73.7883 2 -73.7837 3 -73.7953 4 -73.7770 5 -73.7914
6 -73.7664 7 -73.7851 8 -73.7872 9 -73.7687 10 -73.7818
11 -73.7804 12 -73.7848 13 -73.7700 14 -73.7751 15 -73.7834
16 -73.7715 17 -74.3019 18 -74.2990 19 -74.3083 20 -74.2960
21 -74.2968 22 -74.3003 23 -74.2973 24 -74.2809 25 -74.3043
26 -74.3101 27 -74.2925 28 -74.2827 29 -74.3140 30 -74.3050
31 -74.2747 32 -74.3110 33 -74.3113 34 -74.2795 35 -74.3226
36 -74.2988 37 -74.2846 38 -74.2972 39 -74.2955 40 -74.2920
41 -74.2979 42 -74.3124 43 -74.3079 44 -74.2929 45 -74.2917
46 -74.2994 47 -74.3004 48 -74.2878 49 -73.9372 50 -73.7522
51 -73.9654 52 -73.7641 53 -73.7867 54 -73.8017 55 -73.7895
56 -73.8091 57 -73.7648 58 -73.7825 59 -73.7946 60 -73.7912
61 -73.8170 62 -73.7716 63 -73.8170 64 -73.8095 65 -41.0355
66 -40.8596 67 -39.8737 68 -40.2326 69 -77.5779 70 -76.8193
71 -76.7671 72 -76.7516 73 -94.9780
E-fermi : -0.1355 XC(G=0): -5.1589 alpha+bet : -5.3899
Fermi energy: -0.1355432706
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6587 1.00000
2 -22.1149 1.00000
3 -21.2328 1.00000
4 -21.1953 1.00000
5 -10.6095 1.00000
6 -9.8597 1.00000
7 -9.7261 1.00000
8 -9.0931 1.00000
9 -8.3716 1.00000
10 -7.8965 1.00000
11 -7.8900 1.00000
12 -7.8868 1.00000
13 -7.8843 1.00000
14 -7.8814 1.00000
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27 -6.8052 1.00000
28 -6.8020 1.00000
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34 -6.3548 1.00000
35 -6.3500 1.00000
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57 -5.8825 1.00000
58 -5.8759 1.00000
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60 -5.8715 1.00000
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62 -5.7090 1.00000
63 -5.6957 1.00000
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65 -5.6888 1.00000
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72 -5.5544 1.00000
73 -5.4523 1.00000
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80 -5.1375 1.00000
81 -5.1213 1.00000
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85 -5.0511 1.00000
86 -5.0494 1.00000
87 -5.0450 1.00000
88 -5.0178 1.00000
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91 -5.0095 1.00000
92 -5.0075 1.00000
93 -5.0035 1.00000
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97 -4.6054 1.00000
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278 -1.4035 1.00000
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281 -1.3590 1.00000
282 -1.3521 1.00000
283 -1.3507 1.00000
284 -1.3446 1.00000
285 -1.3203 1.00000
286 -1.3142 1.00000
287 -1.2925 1.00000
288 -1.2094 1.00000
289 -1.2028 1.00000
290 -1.1922 1.00000
291 -1.1874 1.00000
292 -1.1865 1.00000
293 -1.1800 1.00000
294 -1.1721 1.00000
295 -1.0875 1.00000
296 -1.0815 1.00000
297 -1.0756 1.00000
298 -0.9048 1.00000
299 -0.8995 1.00000
300 -0.8585 1.00000
301 -0.6945 1.00000
302 -0.6858 1.00000
303 -0.6756 1.00000
304 -0.6670 1.00000
305 -0.6635 1.00000
306 -0.6611 1.00000
307 -0.6097 1.00000
308 -0.6060 1.00000
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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) -37.63356
E6 (eV) : -19.8926
E8 (eV) : -17.7410
% 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 386177.89361385370.12840************ -290.89943 124.59612 164.77277
Hartree396399.92263395754.42775************ -150.77166 104.36172 173.75088
E(xc) -2990.19904 -2990.79720 -3010.18598 -0.53780 0.07874 -0.13358
Local ************************800617.67458 418.22512 -223.54597 -339.18254
n-local 306.45771 306.51338 240.14902 -0.75153 -0.59758 -0.57495
augment 3335.82731 3336.31305 3452.40250 0.92884 -0.70410 -0.10568
Kinetic 9846.22344 9851.72511 10184.11019 23.47282 -4.85672 1.29802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60810 -39.54063 -26.59340 0.00900 -0.01121 -0.03678
-------------------------------------------------------------------------------------
Total -66.57174 -67.15507 -1.92060 -0.32464 -0.67898 -0.21187
in kB -34.48796 -34.79015 -0.99498 -0.16818 -0.35175 -0.10976
external pressure = -23.42 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.115E+01 0.659E+00 0.286E+04 0.115E+01 -.639E+00 -.286E+04 0.545E-02 -.205E-01 -.991E+00 0.480E-04 0.106E-04 0.384E-03
-.239E+00 -.122E+01 0.287E+04 0.234E+00 0.123E+01 -.286E+04 0.660E-02 -.748E-02 -.100E+01 -.147E-03 -.494E-04 0.375E-03
-.151E+00 0.110E+00 0.286E+04 0.153E+00 -.891E-01 -.286E+04 -.143E-02 -.225E-01 -.102E+01 -.241E-03 0.832E-04 0.376E-03
-.281E+00 -.135E+01 0.287E+04 0.272E+00 0.136E+01 -.287E+04 0.950E-02 -.488E-02 -.107E+01 -.535E-04 -.216E-03 0.404E-03
-.751E+00 0.102E+00 0.286E+04 0.749E+00 -.134E+00 -.286E+04 0.154E-02 0.340E-01 -.102E+01 0.206E-03 0.717E-04 0.466E-03
-.236E+01 -.108E+01 0.286E+04 0.228E+01 0.104E+01 -.286E+04 0.820E-01 0.381E-01 -.105E+01 0.119E-03 -.104E-03 0.451E-03
-.117E+01 0.181E+00 0.287E+04 0.117E+01 -.201E+00 -.287E+04 -.866E-04 0.194E-01 -.106E+01 -.263E-04 0.121E-03 0.410E-03
-.296E-01 -.588E+00 0.286E+04 0.148E-01 0.609E+00 -.286E+04 0.159E-01 -.228E-01 -.102E+01 0.271E-05 0.307E-04 0.445E-03
0.859E-01 0.687E+00 0.287E+04 -.950E-01 -.645E+00 -.287E+04 0.643E-02 -.421E-01 -.106E+01 0.119E-03 -.296E-03 0.439E-03
0.310E+00 0.163E+01 0.286E+04 -.311E+00 -.157E+01 -.286E+04 0.276E-02 -.560E-01 -.103E+01 0.221E-03 -.542E-04 0.465E-03
0.250E+00 0.139E-01 0.287E+04 -.246E+00 -.697E-02 -.286E+04 -.446E-02 -.720E-02 -.105E+01 0.825E-04 -.156E-03 0.441E-03
0.918E+00 0.744E+00 0.287E+04 -.937E+00 -.707E+00 -.286E+04 0.140E-01 -.378E-01 -.107E+01 -.272E-04 0.364E-04 0.433E-03
0.922E+00 -.226E+00 0.286E+04 -.877E+00 0.188E+00 -.286E+04 -.476E-01 0.362E-01 -.105E+01 0.297E-04 -.542E-04 0.442E-03
0.913E+00 0.453E+00 0.287E+04 -.910E+00 -.474E+00 -.287E+04 -.379E-02 0.180E-01 -.103E+01 -.151E-03 0.295E-03 0.404E-03
0.131E+01 -.299E+00 0.286E+04 -.128E+01 0.274E+00 -.286E+04 -.344E-01 0.244E-01 -.102E+01 -.150E-03 0.700E-04 0.454E-03
0.975E+00 0.534E+00 0.286E+04 -.992E+00 -.536E+00 -.286E+04 0.172E-01 0.281E-04 -.953E+00 -.288E-04 0.212E-03 0.491E-03
0.437E+00 -.145E+01 0.106E+04 -.443E+00 0.143E+01 -.106E+04 0.102E-01 0.234E-01 -.377E+00 0.208E-03 -.300E-04 0.206E-02
-.181E+01 0.177E+00 0.106E+04 0.184E+01 -.170E+00 -.106E+04 -.205E-01 -.547E-02 -.368E+00 0.751E-04 -.750E-04 0.216E-02
-.235E+01 -.222E+01 0.105E+04 0.236E+01 0.223E+01 -.105E+04 -.636E-02 -.945E-02 -.413E+00 -.109E-03 -.383E-04 0.204E-02
0.458E+01 0.755E-01 0.105E+04 -.457E+01 -.977E-01 -.105E+04 -.551E-02 0.265E-01 -.385E+00 0.147E-03 0.298E-04 0.202E-02
-.299E+00 0.190E+01 0.106E+04 0.277E+00 -.188E+01 -.106E+04 0.257E-01 -.163E-01 -.366E+00 0.783E-04 0.367E-04 0.212E-02
0.401E+01 0.468E+01 0.105E+04 -.397E+01 -.463E+01 -.105E+04 -.388E-01 -.459E-01 -.454E+00 -.351E-04 0.193E-03 0.207E-02
0.517E+00 -.948E+00 0.106E+04 -.492E+00 0.995E+00 -.106E+04 -.231E-01 -.443E-01 -.341E+00 -.930E-04 -.146E-04 0.193E-02
0.845E+00 0.138E+01 0.105E+04 -.721E+00 -.132E+01 -.105E+04 -.120E+00 -.564E-01 -.469E+00 0.500E-04 0.854E-04 0.211E-02
-.385E+01 -.328E+00 0.107E+04 0.385E+01 0.347E+00 -.107E+04 -.353E-02 -.188E-01 -.360E+00 -.135E-03 0.493E-04 0.224E-02
-.607E+00 -.513E+01 0.107E+04 0.618E+00 0.508E+01 -.107E+04 -.130E-01 0.516E-01 -.439E+00 -.170E-03 -.947E-04 0.200E-02
0.124E+01 -.823E+00 0.107E+04 -.127E+01 0.803E+00 -.107E+04 0.358E-01 0.234E-01 -.317E+00 -.875E-04 0.140E-03 0.212E-02
0.236E+01 -.359E+01 0.106E+04 -.238E+01 0.354E+01 -.106E+04 0.288E-01 0.559E-01 -.368E+00 0.716E-04 -.972E-04 0.202E-02
-.348E+01 0.260E+01 0.106E+04 0.345E+01 -.257E+01 -.106E+04 0.354E-01 -.266E-01 -.467E+00 0.820E-05 -.175E-04 0.238E-02
0.278E-01 0.127E+01 0.106E+04 -.486E-01 -.126E+01 -.106E+04 0.216E-01 -.170E-01 -.394E+00 0.708E-04 -.867E-04 0.229E-02
-.105E+01 0.482E+01 0.106E+04 0.976E+00 -.482E+01 -.106E+04 0.781E-01 0.386E-02 -.352E+00 -.233E-04 0.631E-04 0.238E-02
-.343E+00 -.196E+01 0.106E+04 0.362E+00 0.199E+01 -.106E+04 -.173E-01 -.223E-01 -.363E+00 -.559E-04 -.140E-03 0.211E-02
0.708E+01 0.161E+02 -.756E+03 -.720E+01 -.161E+02 0.756E+03 0.121E+00 -.788E-01 0.101E+00 0.194E-03 0.179E-03 0.199E-02
0.134E+02 -.975E+01 -.758E+03 -.134E+02 0.969E+01 0.758E+03 -.574E-02 0.727E-01 0.272E+00 0.173E-03 0.894E-05 0.189E-02
0.156E+02 0.103E+02 -.799E+03 -.154E+02 -.102E+02 0.799E+03 -.282E+00 -.148E+00 -.276E-01 0.119E-03 0.210E-03 0.170E-02
0.539E+01 -.480E+01 -.774E+03 -.540E+01 0.479E+01 0.774E+03 0.212E-01 0.155E-01 0.404E+00 0.536E-04 0.699E-05 0.188E-02
-.786E+00 0.152E+02 -.773E+03 0.823E+00 -.152E+02 0.773E+03 -.364E-01 -.184E-01 0.429E+00 0.265E-03 0.109E-03 0.209E-02
-.154E+01 -.210E+01 -.782E+03 0.156E+01 0.211E+01 0.782E+03 -.221E-01 -.829E-02 0.445E+00 0.157E-03 0.623E-05 0.207E-02
0.399E+01 0.100E+02 -.779E+03 -.401E+01 -.100E+02 0.779E+03 0.221E-01 0.478E-01 0.407E+00 0.203E-03 0.833E-04 0.183E-02
0.631E+01 -.633E+01 -.771E+03 -.626E+01 0.635E+01 0.771E+03 -.390E-01 -.141E-01 0.490E+00 0.132E-03 0.146E-03 0.203E-02
-.132E+02 -.834E+01 -.768E+03 0.132E+02 0.831E+01 0.768E+03 0.199E-01 0.335E-01 0.380E+00 -.170E-03 -.183E-03 0.207E-02
-.147E+02 0.120E+02 -.743E+03 0.147E+02 -.121E+02 0.743E+03 0.773E-02 0.829E-01 0.405E+00 -.538E-04 -.446E-04 0.215E-02
-.598E+01 -.137E+02 -.732E+03 0.600E+01 0.137E+02 0.732E+03 -.262E-01 -.332E-01 0.297E+00 -.599E-04 -.117E-03 0.203E-02
-.583E+01 0.480E+01 -.773E+03 0.587E+01 -.486E+01 0.773E+03 -.288E-01 0.661E-01 0.492E+00 -.251E-03 -.181E-04 0.188E-02
-.652E+01 -.113E+02 -.774E+03 0.650E+01 0.113E+02 0.773E+03 0.230E-01 -.712E-02 0.451E+00 -.160E-03 -.250E-03 0.196E-02
0.486E+00 0.174E+00 -.782E+03 -.510E+00 -.141E+00 0.782E+03 0.261E-01 -.245E-01 0.437E+00 -.255E-03 -.284E-04 0.180E-02
0.152E+01 -.160E+02 -.757E+03 -.158E+01 0.161E+02 0.757E+03 0.667E-01 -.584E-01 0.540E+00 -.131E-03 -.127E-03 0.196E-02
-.370E+01 0.485E+01 -.781E+03 0.371E+01 -.484E+01 0.781E+03 -.943E-02 0.359E-02 0.378E+00 -.215E-03 0.257E-04 0.205E-02
-.213E+02 0.342E+02 -.238E+04 0.215E+02 -.346E+02 0.238E+04 -.179E+00 0.372E+00 0.248E+01 0.701E-04 -.380E-05 0.310E-03
0.148E+02 0.751E+02 -.258E+04 -.147E+02 -.755E+02 0.258E+04 -.442E-01 0.358E+00 0.970E+00 0.376E-03 0.796E-04 0.351E-03
0.694E+02 0.459E+02 -.248E+04 -.699E+02 -.463E+02 0.247E+04 0.462E+00 0.367E+00 0.239E+01 0.309E-03 0.167E-03 0.234E-03
-.276E+02 0.617E+02 -.259E+04 0.277E+02 -.618E+02 0.259E+04 -.554E-01 0.126E+00 0.597E+00 -.455E-04 -.767E-05 0.225E-03
0.142E+02 -.872E+02 -.250E+04 -.141E+02 0.878E+02 0.249E+04 -.134E+00 -.567E+00 0.837E+00 0.397E-04 -.735E-04 0.303E-03
0.638E+01 -.230E+02 -.262E+04 -.640E+01 0.230E+02 0.262E+04 0.260E-01 -.234E-01 0.850E+00 -.147E-03 0.362E-04 0.299E-03
0.474E+02 -.459E+02 -.257E+04 -.476E+02 0.461E+02 0.257E+04 0.172E+00 -.250E+00 0.770E+00 0.100E-03 0.206E-03 0.347E-03
0.401E+01 0.917E+01 -.263E+04 -.402E+01 -.921E+01 0.263E+04 0.415E-02 0.558E-01 0.930E+00 0.155E-03 0.830E-04 0.398E-03
0.259E+02 0.344E+02 -.262E+04 -.260E+02 -.347E+02 0.262E+04 0.870E-01 0.241E+00 0.108E+01 0.813E-04 0.473E-05 0.413E-03
0.261E+02 0.108E+02 -.261E+04 -.263E+02 -.108E+02 0.261E+04 0.246E+00 0.397E-01 0.107E+01 -.106E-03 0.160E-03 0.302E-03
-.134E+02 0.187E+02 -.263E+04 0.134E+02 -.187E+02 0.263E+04 0.135E-01 0.154E-01 0.917E+00 -.413E-03 -.775E-04 0.288E-03
-.647E+02 0.151E+02 -.256E+04 0.649E+02 -.151E+02 0.256E+04 -.200E+00 -.122E-01 0.642E+00 -.282E-03 -.122E-04 0.266E-03
-.790E+01 -.612E+01 -.263E+04 0.790E+01 0.611E+01 0.263E+04 0.380E-02 0.285E-01 0.937E+00 0.167E-03 -.231E-03 0.507E-03
-.465E+02 -.696E+02 -.255E+04 0.466E+02 0.697E+02 0.255E+04 -.135E+00 -.351E-01 0.250E+00 -.485E-04 -.173E-03 0.329E-03
-.253E+01 -.394E+02 -.262E+04 0.258E+01 0.394E+02 0.262E+04 -.490E-01 0.358E-01 0.900E+00 -.175E-03 -.265E-03 0.384E-03
-.181E+02 -.253E+02 -.262E+04 0.181E+02 0.252E+02 0.262E+04 0.514E-01 0.239E-01 0.934E+00 -.964E-04 0.904E-04 0.434E-03
-.587E+02 0.810E+02 -.291E+03 0.639E+02 -.875E+02 0.290E+03 -.504E+01 0.652E+01 0.291E+00 -.730E-05 0.137E-04 -.712E-04
-.526E+02 -.768E+02 -.279E+03 0.570E+02 0.836E+02 0.277E+03 -.420E+01 -.670E+01 0.174E+01 -.863E-05 -.161E-04 -.613E-04
-.419E+02 0.894E+01 -.309E+03 0.495E+02 -.974E+01 0.310E+03 -.764E+01 0.709E+00 -.713E+00 0.166E-04 0.433E-05 -.664E-04
0.340E+02 -.882E+02 -.315E+03 -.357E+02 0.956E+02 0.315E+03 0.163E+01 -.774E+01 -.420E+00 0.166E-04 -.134E-05 -.609E-04
-.947E+00 0.324E+02 -.175E+04 -.381E+02 -.330E+02 0.176E+04 0.389E+02 0.309E+00 -.897E+01 0.226E-04 0.250E-04 -.370E-03
0.157E+03 0.434E+02 -.187E+04 -.185E+03 -.764E+02 0.187E+04 0.281E+02 0.333E+02 -.280E+01 0.142E-03 0.316E-04 -.409E-03
-.313E+03 0.355E+02 -.146E+04 0.363E+03 -.368E+02 0.145E+04 -.491E+02 0.144E+01 0.101E+02 0.123E-03 -.348E-05 -.509E-03
0.155E+03 -.247E+03 -.148E+04 -.183E+03 0.289E+03 0.148E+04 0.276E+02 -.420E+02 -.202E+00 -.569E-04 0.132E-03 -.525E-03
0.803E+02 0.207E+03 -.154E+04 -.840E+02 -.214E+03 0.154E+04 0.334E+01 0.637E+01 -.232E+01 0.177E-04 -.129E-04 -.538E-03
-----------------------------------------------------------------------------------------------
-.339E+02 0.722E+01 0.347E+01 -.398E-12 -.284E-12 -.155E-10 0.339E+02 -.722E+01 -.354E+01 0.254E-03 0.168E-03 0.751E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04802 6.38631 29.04977 0.001846 -0.000057 -0.000454
9.66353 8.78438 29.04643 0.001785 0.000055 0.000841
8.27943 6.38703 29.05128 0.000425 -0.001127 -0.007831
6.89204 8.78654 29.04371 0.000479 0.003104 -0.004157
12.43591 3.98387 0.00343 -0.000266 0.001965 0.007676
11.04932 1.58561 29.04899 0.002157 0.000944 -0.003615
9.66450 3.98421 29.04614 0.001521 -0.000920 -0.001900
2.73501 1.58663 0.00403 0.001115 -0.001832 0.012608
15.20631 8.78767 29.04568 -0.002514 -0.000830 -0.010125
13.81932 6.38553 29.05191 0.001580 -0.000408 0.000100
12.43518 8.78549 29.04602 -0.000213 -0.000414 -0.001810
5.50643 6.38662 29.05122 -0.004510 -0.000966 -0.010683
8.27954 1.58333 29.04825 -0.002190 -0.001886 -0.003484
6.89222 3.98413 29.04994 -0.001161 -0.002720 -0.008245
5.50481 1.58326 0.00202 0.002109 -0.000147 0.005945
4.11855 3.98397 0.00134 0.000115 -0.000908 0.012927
12.43488 7.18139 2.29222 0.004190 0.001718 -0.006805
11.05147 4.78323 2.29244 0.006095 0.000651 -0.003174
9.66523 7.18308 2.29798 0.001418 -0.000770 -0.011522
13.82574 4.77980 2.30674 0.000934 0.004470 -0.000752
11.04857 9.58326 2.29244 0.003487 0.000187 -0.003872
4.12241 2.38795 2.31204 0.002146 -0.000367 0.001822
8.28160 9.58545 2.28937 0.001399 0.003516 -0.003516
12.44832 2.38846 2.30644 0.004390 0.004275 0.001216
8.27958 4.78217 2.28824 -0.002673 0.000554 -0.015367
6.89419 7.18442 2.28949 -0.002207 0.002857 -0.019808
5.50499 4.78129 2.29477 0.005607 0.003969 -0.008347
15.20631 7.18024 2.28808 0.003256 0.001954 -0.012459
9.66729 2.38345 2.29338 0.002614 0.001639 -0.008639
13.82141 9.58620 2.29165 0.000786 -0.000723 -0.007638
6.88695 2.38410 2.29284 0.000474 0.004715 -0.005400
16.59633 9.58931 2.28678 0.001481 0.001673 -0.010794
5.49801 3.18356 4.56577 0.002496 0.004907 0.009301
4.12365 5.58006 4.55925 -0.001357 0.009396 0.013929
2.75347 3.18871 4.59818 -0.000487 0.003747 0.018038
12.43320 5.57828 4.55366 0.006462 0.004921 0.015436
6.89427 0.78178 4.55161 0.000713 0.003668 0.004188
11.05335 7.98022 4.55062 0.001631 0.002953 0.008788
4.11981 0.77448 4.55614 0.002570 0.009731 0.016480
13.82554 7.98538 4.54184 0.002057 0.005264 0.004436
9.66553 5.57400 4.55454 0.004713 0.005406 -0.005354
8.28339 3.17163 4.53789 -0.000907 0.008556 -0.001879
6.90026 5.58680 4.53787 -0.001726 0.006772 -0.010150
11.05806 3.17556 4.55018 0.005149 0.003327 0.007091
8.27714 7.98357 4.54876 0.003017 0.006744 -0.004748
1.35316 0.78458 4.55104 0.002178 0.008816 0.009047
5.50485 7.99301 4.53286 0.006219 0.003089 -0.001797
9.66837 0.78164 4.55319 0.001839 0.006866 0.002899
6.90382 3.97072 6.78414 -0.019050 0.022308 -0.009173
5.50699 1.55658 6.85095 0.003715 0.013547 -0.006359
4.10468 3.99320 6.91822 -0.019520 -0.006596 -0.013561
8.28434 1.56588 6.86161 -0.007514 0.019658 -0.019401
5.51990 6.40945 6.81383 -0.002084 0.001627 -0.012042
15.20949 8.78182 6.85288 0.001453 0.011960 -0.021472
13.80778 6.39682 6.83621 0.002989 0.013042 0.000506
12.43642 8.77504 6.85237 0.001656 0.014686 -0.010437
2.73273 1.56195 6.86220 -0.008523 0.003316 0.009544
12.42076 3.97643 6.86034 -0.014566 0.013897 0.007003
11.05183 1.57300 6.85624 -0.001233 0.010466 -0.003710
9.67621 3.97386 6.85352 -0.006291 0.009935 -0.029463
9.66562 8.77158 6.85458 0.001994 0.010869 -0.005686
8.29365 6.38384 6.86081 -0.005977 0.010162 -0.049611
6.89761 8.77835 6.84997 -0.000913 0.010529 -0.021076
11.04844 6.37602 6.85661 -0.000878 0.012636 -0.007676
7.67512 3.52076 9.32982 0.104737 0.005766 -0.190819
7.58967 5.08078 9.15585 0.159303 0.087206 -0.099602
5.33004 4.38661 9.32723 -0.083254 -0.098660 -0.002514
4.16500 5.42098 9.28647 -0.074320 -0.395914 -0.093897
7.05901 4.28106 9.36651 -0.110816 -0.286451 0.181977
4.34218 4.44971 9.23697 -0.057183 0.250681 0.004712
8.72240 4.29172 11.66562 0.471619 0.131079 0.075816
6.56572 5.51706 11.96391 -0.056207 0.406556 0.131949
7.31220 4.28347 11.97127 -0.349381 -0.390642 0.226548
-----------------------------------------------------------------------------------
total drift: 0.000463 0.000341 0.001268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4122756938 eV
energy without entropy= -455.4133772977 energy(sigma->0) = -455.41264290
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 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 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.214 7.202 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.202 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 7.198 7.836
19 0.365 0.273 7.197 7.835
20 0.365 0.272 7.197 7.835
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.366 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 0.365 0.273 7.199 7.837
29 0.366 0.273 7.195 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 7.834
33 0.366 0.275 7.194 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.830
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.272 7.199 7.837
41 0.365 0.272 7.198 7.834
42 0.367 0.275 7.196 7.837
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.369 0.227 7.210 7.805
50 0.374 0.212 7.211 7.796
51 0.352 0.224 7.184 7.760
52 0.376 0.215 7.207 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.201 7.793
55 0.377 0.217 7.209 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.205 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.206 7.799
61 0.377 0.217 7.199 7.792
62 0.378 0.217 7.209 7.805
63 0.376 0.217 7.199 7.792
64 0.377 0.216 7.200 7.793
65 1.158 0.627 0.352 2.137
66 1.151 0.631 0.350 2.132
67 1.149 0.690 0.344 2.182
68 1.158 0.611 0.341 2.109
69 0.147 0.643 0.000 0.790
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.155 0.624 0.000 0.779
73 0.520 0.699 0.115 1.334
--------------------------------------------------
tot 29.42 21.40 462.33 513.15
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): 8667.705
User time (sec): 6818.614
System time (sec): 1849.090
Elapsed time (sec): 8684.858
Maximum memory used (kb): 217284.
Average memory used (kb): N/A
Minor page faults: 352558
Major page faults: 7
Voluntary context switches: 4474