iterations/neb0_image02_iter44_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 06:15:27
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 0.661 0.663 0.001- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.412 0.913 0.000- 3 2.77 15 2.77 1 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.162 0.913 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 26 2.80
32 2.80
5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.79 32 2.80
24 2.80
7 0.662 0.413 0.001- 1 2.77 5 2.77 14 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.162 0.164 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 11 2.77 10 2.77 28 2.80 32 2.80
30 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.80
20 2.80
11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.162 0.664 0.001- 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 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 6 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 12 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 38 2.77 36 2.77 19 2.77 18 2.77 21 2.77 28 2.77 30 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.76 25 2.77 17 2.77 44 2.77 29 2.77 19 2.77 20 2.77
24 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 41 2.77 26 2.77 18 2.77 23 2.77
25 2.77 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.76 28 2.77 22 2.77 27 2.77 18 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 37 2.77 22 2.77
31 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 33 2.76 35 2.77 20 2.77 24 2.77 21 2.77
23 2.78 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.76 21 2.77 24 2.77 39 2.77 19 2.77 46 2.77 32 2.77 26 2.78
22 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.247 0.080- 44 2.76 20 2.76 46 2.77 23 2.77 22 2.77 18 2.77 35 2.77 32 2.78
29 2.78 8 2.80 5 2.80 6 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.77 29 2.77 42 2.77 18 2.77 31 2.77 27 2.77 26 2.77
19 2.77 7 2.79 14 2.80 3 2.80
26 0.245 0.746 0.080- 43 2.75 45 2.76 47 2.76 19 2.77 32 2.77 27 2.77 25 2.77 28 2.77
23 2.78 3 2.79 12 2.79 4 2.80
27 0.245 0.496 0.080- 43 2.76 34 2.76 22 2.76 31 2.77 25 2.77 20 2.77 28 2.77 26 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 25 2.77 32 2.77 18 2.77 48 2.77 30 2.77 31 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.77 21 2.77 48 2.77 31 2.77 29 2.77 17 2.77 32 2.77
28 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 33 2.77 37 2.77 21 2.77
29 2.77 15 2.80 13 2.80 14 2.80
32 0.995 0.997 0.080- 47 2.75 48 2.77 46 2.77 29 2.77 26 2.77 23 2.77 30 2.77 28 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.330 0.158- 49 2.74 22 2.76 35 2.77 37 2.77 31 2.77 42 2.77 34 2.77 43 2.77
39 2.78 27 2.78 51 2.81 50 2.81
34 0.079 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 33 2.77 53 2.77 40 2.78 36 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.330 0.158- 34 2.77 22 2.77 33 2.77 39 2.77 46 2.77 44 2.77 24 2.77 36 2.77
51 2.78 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.76 44 2.77 17 2.77 38 2.77 35 2.77 34 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.579 0.080 0.158- 42 2.77 40 2.77 30 2.77 33 2.77 39 2.77 38 2.77 21 2.77 31 2.77
48 2.77 50 2.80 56 2.80 52 2.80
38 0.579 0.829 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.77
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.158- 45 2.76 22 2.76 21 2.77 46 2.77 23 2.77 35 2.77 38 2.77 37 2.77
33 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 17 2.77 28 2.77 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 36 2.76 18 2.76 43 2.77 25 2.77 19 2.77 42 2.77 38 2.78 62 2.78
44 2.78 45 2.79 60 2.79 64 2.81
42 0.580 0.329 0.157- 29 2.75 48 2.76 31 2.76 49 2.77 37 2.77 25 2.77 44 2.77 41 2.77
33 2.77 43 2.78 60 2.80 52 2.82
43 0.329 0.580 0.157- 25 2.75 26 2.75 27 2.76 41 2.77 45 2.77 53 2.77 33 2.77 49 2.78
34 2.78 42 2.78 47 2.78 62 2.81
44 0.830 0.329 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 36 2.77 42 2.77 18 2.77 35 2.77
41 2.78 60 2.78 58 2.80 59 2.81
45 0.328 0.830 0.157- 19 2.76 23 2.76 39 2.76 26 2.76 46 2.76 47 2.77 43 2.77 38 2.77
62 2.78 41 2.79 63 2.81 61 2.81
46 0.079 0.080 0.158- 44 2.76 45 2.76 24 2.77 47 2.77 39 2.77 32 2.77 35 2.77 48 2.77
23 2.77 57 2.80 63 2.80 59 2.80
47 0.078 0.831 0.157- 53 2.75 32 2.75 48 2.76 26 2.76 28 2.77 46 2.77 40 2.77 45 2.77
34 2.78 43 2.78 54 2.82 63 2.82
48 0.829 0.080 0.158- 42 2.76 47 2.76 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77
37 2.77 59 2.80 52 2.80 54 2.80
49 0.412 0.412 0.235- 33 2.74 65 2.74 42 2.77 43 2.78 52 2.78 50 2.79 51 2.79 53 2.80
60 2.80 62 2.82
50 0.413 0.160 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.80 51 2.81
33 2.81
51 0.159 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.81 50 2.81 33 2.81
34 2.81
52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.666 0.234- 68 2.73 63 2.75 47 2.75 54 2.75 43 2.77 34 2.77 62 2.79 49 2.80
55 2.80 51 2.81
54 0.912 0.913 0.237- 53 2.75 52 2.75 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.664 0.236- 56 2.75 64 2.75 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 53 2.80
34 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.162 0.162 0.237- 63 2.75 61 2.77 50 2.77 59 2.77 51 2.78 58 2.78 46 2.80 35 2.80
39 2.81
58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.80
36 2.81
59 0.913 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 44 2.78 52 2.79 41 2.79 49 2.80 42 2.80
62 2.80
61 0.412 0.913 0.237- 62 2.73 50 2.75 56 2.77 57 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.81
62 0.413 0.666 0.236- 66 2.44 61 2.73 64 2.74 63 2.76 41 2.78 45 2.78 53 2.79 60 2.80
43 2.81 49 2.82
63 0.162 0.913 0.237- 53 2.75 57 2.75 62 2.76 59 2.76 61 2.77 54 2.78 46 2.80 45 2.81
47 2.82
64 0.662 0.662 0.237- 62 2.74 55 2.75 60 2.76 58 2.77 56 2.77 61 2.77 41 2.81 36 2.81
38 2.81
65 0.536 0.390 0.318- 69 1.00 66 1.57 49 2.74
66 0.446 0.551 0.310- 69 1.01 65 1.57 62 2.44
67 0.255 0.489 0.324- 70 0.97 68 1.54
68 0.108 0.618 0.322- 70 0.98 67 1.54 53 2.73
69 0.438 0.465 0.314- 65 1.00 66 1.01
70 0.157 0.517 0.320- 67 0.97 68 0.98
71 0.587 0.413 0.388-
72 0.324 0.540 0.402-
73 0.460 0.417 0.402-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661474930 0.663487610 0.000701270
0.411621820 0.913396420 0.000470040
0.411712930 0.663565940 0.000774800
0.161579930 0.913486220 0.000648800
0.911749280 0.413269570 0.000781310
0.911845230 0.163299570 0.000898760
0.661731270 0.413414250 0.000721490
0.161706400 0.163621830 0.000769620
0.911576440 0.913467560 0.000776800
0.911385380 0.663440870 0.000660790
0.661607110 0.913314110 0.000656400
0.161590220 0.663534760 0.000690960
0.661807390 0.163163300 0.000806430
0.411791260 0.413275590 0.000680020
0.411568970 0.163269100 0.000859360
0.161646590 0.413217050 0.000794120
0.745053590 0.746360640 0.079673860
0.745169580 0.496422890 0.079696250
0.495242820 0.746547410 0.079763640
0.995381730 0.496286670 0.079759830
0.495197400 0.996400860 0.079709510
0.245612820 0.246913350 0.080239370
0.245348280 0.996711150 0.079524160
0.995875290 0.246725720 0.079985720
0.495407210 0.496231960 0.079629250
0.245289970 0.746441000 0.079536970
0.245393250 0.496263440 0.079552060
0.995122350 0.746218180 0.079523950
0.745250270 0.246460470 0.079749440
0.744908920 0.996595990 0.079820080
0.494979540 0.246579910 0.079819220
0.995199070 0.996572830 0.079793200
0.329107980 0.329818120 0.157898870
0.078539130 0.579484720 0.156908790
0.079406030 0.329521060 0.158063790
0.828388950 0.578993910 0.157260450
0.578593420 0.079545370 0.157658080
0.578750040 0.829422620 0.157424180
0.328790170 0.079204720 0.157515500
0.828440230 0.830123870 0.157174490
0.579233130 0.578882770 0.157396670
0.579879110 0.328503490 0.157187780
0.329276120 0.579898870 0.156690170
0.829707960 0.328650510 0.157294790
0.328060940 0.830481560 0.157041420
0.078823820 0.079754650 0.157528310
0.078012020 0.830746950 0.156971790
0.828799860 0.079675710 0.157595210
0.412204270 0.411952780 0.234637400
0.412571160 0.160455000 0.236880260
0.159341970 0.413763330 0.236755250
0.663191240 0.161235070 0.236992780
0.161233570 0.665881190 0.234332120
0.911751420 0.912889510 0.236830240
0.909667450 0.664005580 0.235542810
0.661936980 0.912379560 0.236742450
0.162406930 0.161593680 0.236905850
0.911588720 0.412275780 0.236829540
0.912621470 0.161945460 0.236842600
0.665018530 0.411763300 0.236039980
0.412363940 0.912594900 0.236754690
0.413178000 0.665809830 0.235576220
0.162289070 0.913212610 0.236724350
0.662329900 0.662321930 0.236831590
0.536308220 0.390411350 0.318180340
0.445774360 0.551117430 0.309778270
0.254669530 0.489266190 0.323897660
0.107533700 0.618476180 0.322254270
0.437589490 0.465157210 0.313668800
0.157085170 0.516587140 0.320202340
0.586778870 0.413087330 0.387704380
0.324149060 0.540272820 0.401534050
0.459944980 0.417199160 0.402265370
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
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 0.03471667 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)
0.66147493 0.66348761 0.00070127
0.41162182 0.91339642 0.00047004
0.41171293 0.66356594 0.00077480
0.16157993 0.91348622 0.00064880
0.91174928 0.41326957 0.00078131
0.91184523 0.16329957 0.00089876
0.66173127 0.41341425 0.00072149
0.16170640 0.16362183 0.00076962
0.91157644 0.91346756 0.00077680
0.91138538 0.66344087 0.00066079
0.66160711 0.91331411 0.00065640
0.16159022 0.66353476 0.00069096
0.66180739 0.16316330 0.00080643
0.41179126 0.41327559 0.00068002
0.41156897 0.16326910 0.00085936
0.16164659 0.41321705 0.00079412
0.74505359 0.74636064 0.07967386
0.74516958 0.49642289 0.07969625
0.49524282 0.74654741 0.07976364
0.99538173 0.49628667 0.07975983
0.49519740 0.99640086 0.07970951
0.24561282 0.24691335 0.08023937
0.24534828 0.99671115 0.07952416
0.99587529 0.24672572 0.07998572
0.49540721 0.49623196 0.07962925
0.24528997 0.74644100 0.07953697
0.24539325 0.49626344 0.07955206
0.99512235 0.74621818 0.07952395
0.74525027 0.24646047 0.07974944
0.74490892 0.99659599 0.07982008
0.49497954 0.24657991 0.07981922
0.99519907 0.99657283 0.07979320
0.32910798 0.32981812 0.15789887
0.07853913 0.57948472 0.15690879
0.07940603 0.32952106 0.15806379
0.82838895 0.57899391 0.15726045
0.57859342 0.07954537 0.15765808
0.57875004 0.82942262 0.15742418
0.32879017 0.07920472 0.15751550
0.82844023 0.83012387 0.15717449
0.57923313 0.57888277 0.15739667
0.57987911 0.32850349 0.15718778
0.32927612 0.57989887 0.15669017
0.82970796 0.32865051 0.15729479
0.32806094 0.83048156 0.15704142
0.07882382 0.07975465 0.15752831
0.07801202 0.83074695 0.15697179
0.82879986 0.07967571 0.15759521
0.41220427 0.41195278 0.23463740
0.41257116 0.16045500 0.23688026
0.15934197 0.41376333 0.23675525
0.66319124 0.16123507 0.23699278
0.16123357 0.66588119 0.23433212
0.91175142 0.91288951 0.23683024
0.90966745 0.66400558 0.23554281
0.66193698 0.91237956 0.23674245
0.16240693 0.16159368 0.23690585
0.91158872 0.41227578 0.23682954
0.91262147 0.16194546 0.23684260
0.66501853 0.41176330 0.23603998
0.41236394 0.91259490 0.23675469
0.41317800 0.66580983 0.23557622
0.16228907 0.91321261 0.23672435
0.66232990 0.66232193 0.23683159
0.53630822 0.39041135 0.31818034
0.44577436 0.55111743 0.30977827
0.25466953 0.48926619 0.32389766
0.10753370 0.61847618 0.32225427
0.43758949 0.46515721 0.31366880
0.15708517 0.51658714 0.32020234
0.58677887 0.41308733 0.38770438
0.32414906 0.54027282 0.40153405
0.45994498 0.41719916 0.40226537
position of ions in cartesian coordinates (Angst):
11.01171591 6.37050054 0.02037358
9.62697648 8.77000912 0.01365580
8.24306399 6.37125263 0.02250981
6.85528504 8.77087134 0.01884920
12.39941137 3.96802289 0.02269894
11.01477912 1.56792679 0.02611115
9.62828891 3.96941204 0.02096102
2.69985190 1.57102098 0.02235932
15.17031736 8.77069217 0.02256791
13.78218879 6.37005177 0.01919754
12.39808193 8.76921882 0.01907000
5.46980585 6.37095326 0.02007405
8.24187936 1.56661839 0.02342874
6.85646054 3.96808069 0.01975622
5.46809771 1.56763423 0.02496648
4.08280726 3.96751861 0.02307110
12.39774654 7.16620897 2.31471776
11.01351524 4.76642253 2.31536825
9.62915504 7.16800225 2.31732609
13.78683701 4.76511461 2.31721540
11.01370143 9.56697929 2.31575348
4.09183625 2.37074756 2.33114719
8.24536948 9.56995855 2.31036862
12.40888057 2.36894602 2.32377805
8.24336659 4.76458931 2.31342173
6.85736310 7.16698055 2.31074078
5.47166151 4.76489156 2.31117918
15.16944397 7.16484114 2.31036252
9.62875582 2.36639921 2.31691354
13.78330959 9.56885283 2.31896581
6.85469155 2.36754602 2.31894082
16.55812289 9.56863046 2.31818488
5.47711708 3.16676074 4.58734294
4.08309964 5.56394373 4.55857873
2.70704998 3.16390850 4.59213426
12.39388828 5.55923119 4.56879530
6.85576270 0.76375778 4.58034741
11.01440571 7.96373161 4.57355205
4.08433085 0.76048701 4.57620512
13.78658304 7.97046469 4.56629795
9.63090670 5.55816408 4.57275282
8.25010375 3.15413827 4.56668406
6.86529121 5.56792020 4.55222729
11.02074605 3.15554989 4.56979296
8.24091109 7.97389906 4.56243195
1.31602762 0.76576719 4.57657728
5.47011508 7.97644721 4.56040903
9.63049883 0.76500924 4.57852088
6.85370661 3.95537968 6.81678229
5.46360906 1.54061455 6.88194278
4.06028445 3.97276374 6.87831094
8.24653293 1.54810442 6.88521176
5.47885903 6.39348259 6.80791317
15.16905295 8.76514201 6.88048958
13.76627271 6.37547385 6.84308663
12.39655854 8.76024570 6.87793907
2.69637566 1.55154763 6.88268623
12.39212224 3.95848097 6.88046924
11.01587877 1.55492525 6.88084866
9.65558247 3.95356038 6.85753062
9.63076111 8.76231330 6.87829467
8.27174596 6.39279742 6.84405727
6.86163046 8.76824426 6.87741322
11.01473298 6.35930823 6.88052880
8.11022077 3.74854885 9.24390615
7.99734701 5.29157415 8.99980576
5.53571779 4.69770721 9.41000809
4.62070670 5.93832165 9.36226364
7.43008605 4.46622396 9.11283504
4.60526212 4.96003031 9.30265013
8.79548693 3.96627310 11.26374717
6.58878301 5.18744923 11.66553243
7.41208609 4.00575299 11.68677904
--------------------------------------------------------------------------------------------------------
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 4640 (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 : 8992
total energy-change (2. order) : 0.4226132E+04 (-0.2538596E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14408.698567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005145 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741545
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403435.92243007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77481137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00082263
eigenvalues EBANDS = 2468.52554802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.13189098 eV
energy without entropy = 4226.13271361 energy(sigma->0) = 4226.13216519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4330256E+04 (-0.3925757E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14408.698567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005145 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741545
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403435.92243007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77481137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00320556
eigenvalues EBANDS = -1861.73427775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.12390660 eV
energy without entropy = -104.12711216 energy(sigma->0) = -104.12497512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3226551E+03 (-0.3014432E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14408.698567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005145 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741545
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403435.92243007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77481137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01045955
eigenvalues EBANDS = -2184.39667281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.77904768 eV
energy without entropy = -426.78950723 energy(sigma->0) = -426.78253419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8524690E+01 (-0.8426168E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14408.698567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005145 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741545
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403435.92243007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77481137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01289249
eigenvalues EBANDS = -2192.92379541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.30373733 eV
energy without entropy = -435.31662983 energy(sigma->0) = -435.30803483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2904294E+00 (-0.2896581E+00)
number of electron 674.0000009 magnetization 69.8791312
augmentation part 188.3587852 magnetization 53.5791828
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14408.698567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99978E+01 rms(broyden)= 0.99974E+01
rms(prec ) = 0.10073E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741545
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403435.92243007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77481137
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01299489
eigenvalues EBANDS = -2193.21432722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.59416675 eV
energy without entropy = -435.60716164 energy(sigma->0) = -435.59849838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4674949E+02 (-0.1102722E+02)
number of electron 674.0000009 magnetization 67.1193864
augmentation part 199.3623489 magnetization 50.3823265
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.791792 electrons x Angstroem
Tr[quadrupol] -14395.175892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018341 eV
added-field ion interaction 6.644521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72606E+01 rms(broyden)= 0.72600E+01
rms(prec ) = 0.77683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.27845144
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402596.18573819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94860012
PAW double counting = 52112.79588394 -50404.71945731
entropy T*S EENTRO = 0.01701631
eigenvalues EBANDS = -2907.22488317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.84468172 eV
energy without entropy = -388.86169803 energy(sigma->0) = -388.85035383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11285
total energy-change (2. order) :-0.4025472E+03 (-0.4284228E+02)
number of electron 674.0000008 magnetization 65.5814257
augmentation part 182.1996733 magnetization 46.5827451
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.399159 electrons x Angstroem
Tr[quadrupol] -14413.426066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.197964 eV
added-field ion interaction -130.070542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14712E+02 rms(broyden)= 0.14712E+02
rms(prec ) = 0.19694E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6107
1.0697 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1222.38376507
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403422.31536522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28684085
PAW double counting = 56106.61199685 -54431.91563348
entropy T*S EENTRO = -0.00657607
eigenvalues EBANDS = -2304.68236325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.39189013 eV
energy without entropy = -791.38531406 energy(sigma->0) = -791.38969810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10031
total energy-change (2. order) : 0.2938564E+03 (-0.1109861E+02)
number of electron 674.0000009 magnetization 62.7855960
augmentation part 195.8531149 magnetization 50.6303701
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.057876 electrons x Angstroem
Tr[quadrupol] -14412.615744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.123890 eV
added-field ion interaction 60.248509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91094E+01 rms(broyden)= 0.91091E+01
rms(prec ) = 0.10268E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
1.4028 0.3238 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.77688988
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403192.49149620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.03906667
PAW double counting = 58086.65862931 -56436.46627776
entropy T*S EENTRO = -0.01385400
eigenvalues EBANDS = -2407.28392295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.53551992 eV
energy without entropy = -497.52166592 energy(sigma->0) = -497.53090192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) : 0.7738209E+02 (-0.6744752E+01)
number of electron 674.0000009 magnetization 60.1329782
augmentation part 199.8074412 magnetization 49.3922589
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.613001 electrons x Angstroem
Tr[quadrupol] -14392.481341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010993 eV
added-field ion interaction -12.459977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58644E+01 rms(broyden)= 0.58640E+01
rms(prec ) = 0.79344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
1.7093 0.6459 0.3815 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.18130072
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402577.05941704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.06417608
PAW double counting = 60829.76010457 -59208.92059059
entropy T*S EENTRO = -0.02159640
eigenvalues EBANDS = -2848.40285230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.15342983 eV
energy without entropy = -420.13183343 energy(sigma->0) = -420.14623103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) : 0.4458290E+02 (-0.3835020E+01)
number of electron 674.0000009 magnetization 58.1250158
augmentation part 200.3347200 magnetization 42.4127569
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.597544 electrons x Angstroem
Tr[quadrupol] -14413.614389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.074663 eV
added-field ion interaction -51.537787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31758E+01 rms(broyden)= 0.31756E+01
rms(prec ) = 0.43097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
1.8842 0.6025 0.6025 0.3735 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.03982086
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403092.47842571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18588490
PAW double counting = 61302.21235431 -59675.10237100
entropy T*S EENTRO = 0.01081333
eigenvalues EBANDS = -2258.68404760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.57052578 eV
energy without entropy = -375.58133911 energy(sigma->0) = -375.57413022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) :-0.1572685E+02 (-0.2051594E+01)
number of electron 674.0000010 magnetization 56.4838749
augmentation part 200.4604512 magnetization 40.9186440
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.313941 electrons x Angstroem
Tr[quadrupol] -14420.463975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002883 eV
added-field ion interaction 12.001309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45531E+01 rms(broyden)= 0.45525E+01
rms(prec ) = 0.60171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6944
2.1723 0.7012 0.4589 0.4589 0.1265 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.65069678
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403198.36894790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37676594
PAW double counting = 61923.95878982 -60300.49444088
entropy T*S EENTRO = -0.01828394
eigenvalues EBANDS = -2227.64739694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.29737198 eV
energy without entropy = -391.27908804 energy(sigma->0) = -391.29127733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9951
total energy-change (2. order) : 0.1435332E+02 (-0.5812163E+00)
number of electron 674.0000010 magnetization 55.6797597
augmentation part 200.6664613 magnetization 40.3419748
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.499970 electrons x Angstroem
Tr[quadrupol] -14415.042269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007313 eV
added-field ion interaction 17.621067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28665E+01 rms(broyden)= 0.28664E+01
rms(prec ) = 0.36216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
2.0211 0.6420 0.6420 0.4478 0.4478 0.1262 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.26602488
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403092.71460851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66421099
PAW double counting = 62602.02170018 -60986.32910888
entropy T*S EENTRO = -0.00318889
eigenvalues EBANDS = -2316.09453144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.94405653 eV
energy without entropy = -376.94086764 energy(sigma->0) = -376.94299357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) : 0.2619044E+01 (-0.2893630E+00)
number of electron 674.0000010 magnetization 54.8121331
augmentation part 201.1876065 magnetization 38.9074530
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.607170 electrons x Angstroem
Tr[quadrupol] -14409.585498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010785 eV
added-field ion interaction 15.964569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21557E+01 rms(broyden)= 0.21557E+01
rms(prec ) = 0.27857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
2.0636 0.6131 0.6131 0.5816 0.1263 0.3825 0.3825 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.60605514
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402966.14835788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35795902
PAW double counting = 62257.11897949 -60638.31995166
entropy T*S EENTRO = 0.00227050
eigenvalues EBANDS = -2441.18741210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.32501237 eV
energy without entropy = -374.32728287 energy(sigma->0) = -374.32576921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.2481247E+00 (-0.1464954E+00)
number of electron 674.0000010 magnetization 53.1204684
augmentation part 201.1498595 magnetization 37.5161977
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.589905 electrons x Angstroem
Tr[quadrupol] -14406.677593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010180 eV
added-field ion interaction 20.790777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13768E+01 rms(broyden)= 0.13767E+01
rms(prec ) = 0.15405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
2.1331 0.7654 0.7654 0.6218 0.4001 0.4001 0.1262 0.2724 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.43286772
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402906.40899545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.75256868
PAW double counting = 62337.61671922 -60719.40946845
entropy T*S EENTRO = -0.01189892
eigenvalues EBANDS = -2502.79037500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.57313707 eV
energy without entropy = -374.56123816 energy(sigma->0) = -374.56917077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) :-0.4446748E+01 (-0.1231759E+00)
number of electron 674.0000010 magnetization 51.1010338
augmentation part 201.1177651 magnetization 35.8998849
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.559410 electrons x Angstroem
Tr[quadrupol] -14403.358085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009155 eV
added-field ion interaction 16.377859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14923E+01 rms(broyden)= 0.14922E+01
rms(prec ) = 0.17583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6421
2.0642 0.8060 0.8060 0.6745 0.6745 0.4054 0.4054 0.1262 0.2474 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.02097448
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402863.15499666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31630788
PAW double counting = 62569.58207466 -60953.09805414
entropy T*S EENTRO = -0.01613641
eigenvalues EBANDS = -2540.91549989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.01988496 eV
energy without entropy = -379.00374855 energy(sigma->0) = -379.01450616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.3273247E+01 (-0.1393445E+00)
number of electron 674.0000009 magnetization 49.1627256
augmentation part 200.6618095 magnetization 33.7019318
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.382005 electrons x Angstroem
Tr[quadrupol] -14405.424784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004269 eV
added-field ion interaction 7.764701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13132E+01 rms(broyden)= 0.13132E+01
rms(prec ) = 0.15755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
1.9402 1.0647 1.0647 0.7182 0.7182 0.3788 0.3788 0.4108 0.1262 0.2738
0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.41270280
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402939.60872582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.44120304
PAW double counting = 62522.33750518 -60903.26399402
entropy T*S EENTRO = -0.00715103
eigenvalues EBANDS = -2459.85011706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29313177 eV
energy without entropy = -382.28598075 energy(sigma->0) = -382.29074810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10870
total energy-change (2. order) :-0.3368961E+01 (-0.1472618E+00)
number of electron 674.0000009 magnetization 45.9988748
augmentation part 200.2851407 magnetization 30.7987724
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.202369 electrons x Angstroem
Tr[quadrupol] -14408.080709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001198 eV
added-field ion interaction 3.509602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96075E+00 rms(broyden)= 0.96072E+00
rms(prec ) = 0.11078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7006
1.8234 1.8234 1.1428 0.6945 0.6945 0.6604 0.3749 0.3749 0.1262 0.2732
0.2321 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.16067516
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403016.83934174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90003843
PAW double counting = 62431.02934122 -60809.69426305
entropy T*S EENTRO = -0.00589006
eigenvalues EBANDS = -2381.45809736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.66209228 eV
energy without entropy = -385.65620222 energy(sigma->0) = -385.66012892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11145
total energy-change (2. order) :-0.5131308E+01 (-0.1507569E+00)
number of electron 674.0000009 magnetization 43.6935832
augmentation part 200.1486778 magnetization 29.0934517
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.060820 electrons x Angstroem
Tr[quadrupol] -14409.778362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 2.687967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73523E+00 rms(broyden)= 0.73521E+00
rms(prec ) = 0.86514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.0106 2.0106 1.1301 0.6892 0.6892 0.6934 0.3927 0.3927 0.4059 0.1262
0.2563 0.2488 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.34012919
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403062.69075271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.19659978
PAW double counting = 62400.02853306 -60778.22295676
entropy T*S EENTRO = -0.00514772
eigenvalues EBANDS = -2336.68525047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.79340050 eV
energy without entropy = -390.78825278 energy(sigma->0) = -390.79168460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10647
total energy-change (2. order) :-0.3168513E+01 (-0.7641845E-01)
number of electron 674.0000009 magnetization 40.8056382
augmentation part 200.2325786 magnetization 26.9412170
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.063108 electrons x Angstroem
Tr[quadrupol] -14409.408773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 3.165652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76842E+00 rms(broyden)= 0.76841E+00
rms(prec ) = 0.95255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7339
2.1877 2.1877 0.9504 0.9504 0.7438 0.7438 0.5985 0.3889 0.3889 0.1262
0.3258 0.2666 0.2297 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81780625
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403050.98870609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.96818957
PAW double counting = 62380.45193431 -60759.11343166
entropy T*S EENTRO = -0.00996448
eigenvalues EBANDS = -2349.33318632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.96191329 eV
energy without entropy = -393.95194880 energy(sigma->0) = -393.95859179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11464
total energy-change (2. order) :-0.3567036E+01 (-0.1219414E+00)
number of electron 674.0000009 magnetization 39.1037651
augmentation part 200.3530928 magnetization 26.4758251
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.120839 electrons x Angstroem
Tr[quadrupol] -14408.914171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction 6.422125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79789E+00 rms(broyden)= 0.79788E+00
rms(prec ) = 0.96633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
2.2194 2.2194 1.0164 1.0164 0.7621 0.7621 0.4977 0.4977 0.3810 0.3810
0.1262 0.2824 0.2505 0.2328 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.07396879
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403027.68913107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.53510537
PAW double counting = 62272.20634942 -60650.71420352
entropy T*S EENTRO = -0.01610720
eigenvalues EBANDS = -2377.17037651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.52894960 eV
energy without entropy = -397.51284239 energy(sigma->0) = -397.52358053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10798
total energy-change (2. order) :-0.1550244E+01 (-0.4460002E-01)
number of electron 674.0000009 magnetization 36.7999403
augmentation part 200.3782974 magnetization 24.8776687
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.149956 electrons x Angstroem
Tr[quadrupol] -14408.863527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000658 eV
added-field ion interaction 8.416963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76788E+00 rms(broyden)= 0.76788E+00
rms(prec ) = 0.92577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7437
2.3933 2.1627 1.2212 1.2212 0.7166 0.7166 0.6708 0.6708 0.3826 0.3826
0.1262 0.3267 0.2605 0.2453 0.1866 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.06857645
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403021.04889535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.52210633
PAW double counting = 62220.00608115 -60598.37713748
entropy T*S EENTRO = -0.02032808
eigenvalues EBANDS = -2386.47504200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.07919384 eV
energy without entropy = -399.05886576 energy(sigma->0) = -399.07241781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.2050639E+01 (-0.5767472E-01)
number of electron 674.0000009 magnetization 32.4905481
augmentation part 200.3451677 magnetization 21.4637224
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.164071 electrons x Angstroem
Tr[quadrupol] -14409.052883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000788 eV
added-field ion interaction 9.209246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76320E+00 rms(broyden)= 0.76319E+00
rms(prec ) = 0.91867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
3.3851 2.2808 1.4773 1.4773 0.7112 0.7112 0.7044 0.7044 0.5486 0.3850
0.3850 0.1262 0.3089 0.2639 0.2334 0.1868 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.86072901
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403023.35325470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.10422679
PAW double counting = 62175.55405693 -60553.80925675
entropy T*S EENTRO = -0.01621526
eigenvalues EBANDS = -2385.71556427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.12983311 eV
energy without entropy = -401.11361785 energy(sigma->0) = -401.12442802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12448
total energy-change (2. order) :-0.3119202E+01 (-0.1342974E+00)
number of electron 674.0000009 magnetization 28.2773607
augmentation part 200.2195140 magnetization 19.0985827
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.111808 electrons x Angstroem
Tr[quadrupol] -14410.110348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000366 eV
added-field ion interaction 5.608571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69958E+00 rms(broyden)= 0.69957E+00
rms(prec ) = 0.81039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
4.2757 2.4063 1.5478 1.5478 0.7211 0.7211 0.7197 0.7197 0.6420 0.3833
0.3833 0.1262 0.3427 0.2759 0.2655 0.2332 0.1867 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.26047610
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403044.59505688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.91403022
PAW double counting = 62073.25099011 -60450.96146591
entropy T*S EENTRO = -0.02154137
eigenvalues EBANDS = -2362.34191270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.24903528 eV
energy without entropy = -404.22749391 energy(sigma->0) = -404.24185482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12296
total energy-change (2. order) :-0.2794416E+01 (-0.9746830E-01)
number of electron 674.0000010 magnetization 26.3921216
augmentation part 200.1228152 magnetization 18.8732032
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.002975 electrons x Angstroem
Tr[quadrupol] -14411.716151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.140349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53785E+00 rms(broyden)= 0.53784E+00
rms(prec ) = 0.57663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8632
4.6022 2.4221 1.5835 1.5835 0.7251 0.7251 0.7368 0.7368 0.5918 0.3815
0.3815 0.1262 0.3254 0.2992 0.2992 0.2621 0.2330 0.1868 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51192126
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403071.13446054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.72141344
PAW double counting = 61954.58447337 -60331.61539477
entropy T*S EENTRO = -0.02492005
eigenvalues EBANDS = -2331.33192917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.04345134 eV
energy without entropy = -407.01853129 energy(sigma->0) = -407.03514465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11143
total energy-change (2. order) :-0.1815021E+01 (-0.2114422E-01)
number of electron 674.0000010 magnetization 25.2016394
augmentation part 200.0796512 magnetization 18.5153608
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.066753 electrons x Angstroem
Tr[quadrupol] -14412.502022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -2.950145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48444E+00 rms(broyden)= 0.48444E+00
rms(prec ) = 0.50221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8390
4.6846 2.4321 1.6045 1.6045 0.7267 0.7267 0.7359 0.7359 0.5648 0.3836
0.3836 0.3440 0.3440 0.1262 0.3179 0.2623 0.2334 0.2055 0.1868 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70199579
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403083.07536824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.14613197
PAW double counting = 61913.40345483 -60290.23270792
entropy T*S EENTRO = -0.02784949
eigenvalues EBANDS = -2317.01957459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85847252 eV
energy without entropy = -408.83062304 energy(sigma->0) = -408.84918936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.9637319E+00 (-0.7446985E-02)
number of electron 674.0000010 magnetization 24.8256943
augmentation part 200.0587618 magnetization 18.7437901
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.134361 electrons x Angstroem
Tr[quadrupol] -14412.905606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction -11.149554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48679E+00 rms(broyden)= 0.48678E+00
rms(prec ) = 0.50428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
4.6423 2.3784 1.5761 1.5761 0.5245 0.7260 0.7260 0.7425 0.7425 0.5166
0.3829 0.3829 0.4403 0.4403 0.1262 0.3085 0.2630 0.2332 0.2010 0.1868
0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.50218894
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403090.62686937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30433869
PAW double counting = 61896.87973977 -60273.65021241
entropy T*S EENTRO = -0.02889310
eigenvalues EBANDS = -2301.44794204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82220439 eV
energy without entropy = -409.79331130 energy(sigma->0) = -409.81257336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) :-0.1921563E+00 (-0.1595577E-02)
number of electron 674.0000010 magnetization 26.5848603
augmentation part 200.0531476 magnetization 20.7002648
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.146598 electrons x Angstroem
Tr[quadrupol] -14413.071805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000629 eV
added-field ion interaction -9.540665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48547E+00 rms(broyden)= 0.48547E+00
rms(prec ) = 0.50115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
4.6323 2.1814 2.2102 1.5105 1.5105 0.7270 0.7270 0.7370 0.7370 0.6787
0.6787 0.3843 0.3843 0.4231 0.1262 0.3131 0.2620 0.2620 0.2331 0.1868
0.1967 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.11097684
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403092.76379382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14006930
PAW double counting = 61891.26198124 -60268.00973209
entropy T*S EENTRO = -0.02864919
eigenvalues EBANDS = -2300.97065810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01436069 eV
energy without entropy = -409.98571150 energy(sigma->0) = -410.00481096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) : 0.6652442E+00 (-0.6248302E-02)
number of electron 674.0000010 magnetization 30.1257318
augmentation part 200.0801741 magnetization 23.2669060
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.082475 electrons x Angstroem
Tr[quadrupol] -14412.550280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -4.383188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47852E+00 rms(broyden)= 0.47851E+00
rms(prec ) = 0.49960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
5.0014 3.9787 2.2277 1.4601 1.4601 0.9638 0.9638 0.7251 0.7251 0.6797
0.6797 0.6203 0.3837 0.3837 0.3521 0.1262 0.2975 0.2655 0.2515 0.2332
0.1868 0.1970 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26888381
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403083.80344782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72373625
PAW double counting = 61923.72504628 -60300.68086366
entropy T*S EENTRO = -0.02733707
eigenvalues EBANDS = -2314.80057940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34911649 eV
energy without entropy = -409.32177942 energy(sigma->0) = -409.34000413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14226
total energy-change (2. order) : 0.1475985E+00 (-0.1819010E-01)
number of electron 674.0000010 magnetization 32.6975362
augmentation part 200.1257083 magnetization 23.8104173
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.006930 electrons x Angstroem
Tr[quadrupol] -14411.810990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.326930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46407E+00 rms(broyden)= 0.46406E+00
rms(prec ) = 0.47319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0038
5.2265 4.9824 2.2961 1.4443 1.4443 1.0651 1.0651 0.7234 0.7234 0.6842
0.6842 0.6104 0.3836 0.3836 0.1262 0.3555 0.2970 0.2970 0.2566 0.2566
0.2327 0.1868 0.1969 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32533967
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403074.53477929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.19564595
PAW double counting = 61942.74712763 -60319.80377950
entropy T*S EENTRO = -0.01121346
eigenvalues EBANDS = -2328.36530407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20151794 eV
energy without entropy = -409.19030448 energy(sigma->0) = -409.19778012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13271
total energy-change (2. order) :-0.5591529E+00 (-0.1014710E-01)
number of electron 674.0000010 magnetization 32.4927142
augmentation part 200.1218557 magnetization 22.7582379
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.032503 electrons x Angstroem
Tr[quadrupol] -14411.326315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.436486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53521E+00 rms(broyden)= 0.53520E+00
rms(prec ) = 0.55930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
5.0430 4.8741 2.2825 1.4485 1.4485 1.0550 1.0550 0.7236 0.7236 0.6829
0.6829 0.6177 0.3836 0.3836 0.3567 0.1262 0.2973 0.2973 0.2566 0.2566
0.2328 0.1868 0.1969 0.1696 0.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08872584
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403068.22323620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.02590366
PAW double counting = 61942.27898377 -60319.25568340
entropy T*S EENTRO = -0.01147053
eigenvalues EBANDS = -2336.90933913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76067086 eV
energy without entropy = -409.74920033 energy(sigma->0) = -409.75684735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.3733089E+00 (-0.3665364E-03)
number of electron 674.0000010 magnetization 21.4969215
augmentation part 200.1210728 magnetization 11.8209017
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.027730 electrons x Angstroem
Tr[quadrupol] -14411.389889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.225549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53069E+00 rms(broyden)= 0.53069E+00
rms(prec ) = 0.55495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
6.7577 2.2080 1.9065 1.9065 1.5226 1.5226 1.0967 1.0967 0.7234 0.7234
0.6809 0.6809 0.6107 0.3836 0.3836 0.4363 0.1262 0.3459 0.3046 0.2618
0.2618 0.2328 0.2328 0.1868 0.1969 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87779745
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403069.17898130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64105353
PAW double counting = 61940.84974532 -60317.81507417
entropy T*S EENTRO = -0.01137946
eigenvalues EBANDS = -2335.74258628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13397978 eV
energy without entropy = -410.12260032 energy(sigma->0) = -410.13018662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17287
total energy-change (2. order) :-0.1530483E+01 (-0.1095443E+00)
number of electron 674.0000010 magnetization 14.1189293
augmentation part 200.0255524 magnetization 8.8173622
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.316301 electrons x Angstroem
Tr[quadrupol] -14415.746520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002927 eV
added-field ion interaction -12.091511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55938E+00 rms(broyden)= 0.55935E+00
rms(prec ) = 0.61445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
8.9798 2.3056 2.3056 2.1529 1.6425 1.6425 1.1297 1.1297 0.7236 0.7236
0.7071 0.7071 0.5605 0.5605 0.3837 0.3837 0.1262 0.3614 0.3458 0.2973
0.2651 0.2507 0.2331 0.1868 0.1969 0.2055 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.55783304
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403130.89854863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16681117
PAW double counting = 61849.98583995 -60226.46690921
entropy T*S EENTRO = -0.02521831
eigenvalues EBANDS = -2261.22971548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66446233 eV
energy without entropy = -411.63924402 energy(sigma->0) = -411.65605623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16407
total energy-change (2. order) :-0.3848934E+00 (-0.4060331E-01)
number of electron 674.0000009 magnetization 14.7823277
augmentation part 199.1778620 magnetization 12.5125743
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.606872 electrons x Angstroem
Tr[quadrupol] -14419.163775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010774 eV
added-field ion interaction -14.146075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92212E+00 rms(broyden)= 0.92007E+00
rms(prec ) = 0.10497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
8.9329 2.2913 2.2913 2.1315 1.6080 1.6080 1.1489 1.1489 0.7235 0.7235
0.7091 0.7091 0.5623 0.5623 0.3837 0.3837 0.3586 0.3420 0.1262 0.0611
0.2966 0.2653 0.2502 0.2331 0.1868 0.1969 0.2056 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.49542127
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403172.68074442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14974665
PAW double counting = 61821.36803473 -60197.64192136
entropy T*S EENTRO = -0.00517545
eigenvalues EBANDS = -2217.98016229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04935574 eV
energy without entropy = -412.04418029 energy(sigma->0) = -412.04763059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12035
total energy-change (2. order) :-0.8587755E+00 (-0.3125979E-02)
number of electron 674.0000009 magnetization 11.9258972
augmentation part 199.1539743 magnetization 9.4392380
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.610472 electrons x Angstroem
Tr[quadrupol] -14419.134885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010903 eV
added-field ion interaction -17.872792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95876E+00 rms(broyden)= 0.95868E+00
rms(prec ) = 0.10922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
9.8822 2.4003 2.4003 2.1170 1.7001 1.7001 1.0920 1.0920 0.7237 0.7237
0.6943 0.6943 0.5789 0.5789 0.3837 0.3837 0.3700 0.3700 0.1262 0.3556
0.3232 0.2932 0.2658 0.2490 0.2331 0.1868 0.1968 0.2062 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.76857601
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403180.90435572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53535803
PAW double counting = 61830.21541949 -60206.57744996
entropy T*S EENTRO = -0.00826465
eigenvalues EBANDS = -2206.18285960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90813128 eV
energy without entropy = -412.89986663 energy(sigma->0) = -412.90537639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14783
total energy-change (2. order) : 0.2811860E+00 (-0.1068060E-01)
number of electron 674.0000010 magnetization 3.7440395
augmentation part 199.9912931 magnetization 1.8929756
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.504483 electrons x Angstroem
Tr[quadrupol] -14417.682597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007445 eV
added-field ion interaction -32.831969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59367E+00 rms(broyden)= 0.59066E+00
rms(prec ) = 0.66897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
12.5893 2.4085 2.4085 2.0197 1.7817 1.7817 1.0850 1.0850 0.7240 0.7240
0.6787 0.6787 0.5934 0.5934 0.4075 0.4075 0.3838 0.3838 0.1262 0.3518
0.3326 0.2956 0.2685 0.2512 0.2340 0.1696 0.1868 0.2177 0.1966 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.81285602
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403149.05776310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44084105
PAW double counting = 61817.67603959 -60194.06157947
entropy T*S EENTRO = 0.00128179
eigenvalues EBANDS = -2222.68406631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.62694530 eV
energy without entropy = -412.62822710 energy(sigma->0) = -412.62737257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16373
total energy-change (2. order) :-0.4735939E+00 (-0.3171031E-01)
number of electron 674.0000010 magnetization 2.7128760
augmentation part 200.0558855 magnetization 2.2585945
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.605898 electrons x Angstroem
Tr[quadrupol] -14419.827816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010740 eV
added-field ion interaction -23.162186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49371E+00 rms(broyden)= 0.49354E+00
rms(prec ) = 0.59001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
13.2465 2.3002 2.3002 1.9623 1.8634 1.8634 1.0682 1.0682 0.7249 0.7249
0.7211 0.7211 0.5966 0.5966 0.4404 0.4404 0.3837 0.3837 0.1262 0.3618
0.3195 0.3195 0.2857 0.2634 0.2500 0.2322 0.2136 0.1968 0.1868 0.1695
0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.47934530
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403143.12425033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08943461
PAW double counting = 61801.69630419 -60178.24710712
entropy T*S EENTRO = 0.00521884
eigenvalues EBANDS = -2238.24492986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10053923 eV
energy without entropy = -413.10575807 energy(sigma->0) = -413.10227885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12249
total energy-change (2. order) :-0.1433834E+00 (-0.2378736E-02)
number of electron 674.0000010 magnetization 2.8393374
augmentation part 200.0328312 magnetization 2.6737466
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.684115 electrons x Angstroem
Tr[quadrupol] -14420.734237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013692 eV
added-field ion interaction -17.987725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44293E+00 rms(broyden)= 0.44293E+00
rms(prec ) = 0.52249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
13.6131 2.2540 2.2540 1.9663 1.9320 1.9320 1.0263 1.0263 0.8377 0.8377
0.7274 0.7274 0.6108 0.6108 0.4788 0.4788 0.4224 0.4224 0.3837 0.3837
0.1262 0.3545 0.3070 0.2863 0.2670 0.2475 0.2331 0.1868 0.1969 0.2074
0.1693 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.65085429
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403153.15984362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86398445
PAW double counting = 61808.18262933 -60184.86860890
entropy T*S EENTRO = 0.00433006
eigenvalues EBANDS = -2233.16271336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.24392262 eV
energy without entropy = -413.24825268 energy(sigma->0) = -413.24536598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11970
total energy-change (2. order) :-0.6312507E+00 (-0.1906294E-02)
number of electron 674.0000010 magnetization 4.3983643
augmentation part 200.0264362 magnetization 4.2703677
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.648276 electrons x Angstroem
Tr[quadrupol] -14419.787691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012295 eV
added-field ion interaction -38.321647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45666E+00 rms(broyden)= 0.45666E+00
rms(prec ) = 0.56445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
15.0730 2.6415 2.6415 1.8980 1.7833 1.7833 1.3643 1.3643 0.8690 0.8690
0.7245 0.7245 0.6753 0.6753 0.5724 0.5724 0.4073 0.4073 0.3837 0.3837
0.1262 0.3456 0.3456 0.2946 0.2813 0.2638 0.2472 0.2330 0.1868 0.1968
0.2050 0.1696 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.31832886
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403151.78048585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20987171
PAW double counting = 61813.41164123 -60190.25699885
entropy T*S EENTRO = 0.00427741
eigenvalues EBANDS = -2214.02725293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87517329 eV
energy without entropy = -413.87945070 energy(sigma->0) = -413.87659909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14987
total energy-change (2. order) :-0.1271536E+01 (-0.9344424E-02)
number of electron 674.0000010 magnetization 4.3868774
augmentation part 200.0425615 magnetization 3.8930082
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.633874 electrons x Angstroem
Tr[quadrupol] -14418.527525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011755 eV
added-field ion interaction -46.926494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35308E+00 rms(broyden)= 0.35308E+00
rms(prec ) = 0.42584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
16.9284 2.5997 2.5997 1.9577 1.9577 1.7009 1.4268 1.4268 0.8826 0.8826
0.7240 0.7240 0.7257 0.7257 0.5891 0.4064 0.4064 0.3837 0.3837 0.4436
0.4436 0.3693 0.1262 0.3235 0.2914 0.2656 0.2559 0.2331 0.2434 0.1868
0.1968 0.2057 0.1696 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.71402259
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403132.85695436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65614533
PAW double counting = 61829.98054602 -60207.42456960
entropy T*S EENTRO = 0.00295466
eigenvalues EBANDS = -2223.46429935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14670958 eV
energy without entropy = -415.14966424 energy(sigma->0) = -415.14769447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12915
total energy-change (2. order) :-0.4432836E+00 (-0.2914623E-02)
number of electron 674.0000010 magnetization 3.3716322
augmentation part 200.0627976 magnetization 2.8151214
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.632412 electrons x Angstroem
Tr[quadrupol] -14417.952995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011700 eV
added-field ion interaction -50.592005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27656E+00 rms(broyden)= 0.27656E+00
rms(prec ) = 0.31006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
19.0159 2.3995 2.3995 2.0884 2.0884 1.6504 1.5149 1.5149 0.9018 0.9018
0.7242 0.7242 0.7482 0.7482 0.6122 0.4097 0.4097 0.4760 0.4760 0.3836
0.3836 0.3627 0.3627 0.1262 0.2990 0.2705 0.2682 0.2438 0.2332 0.1868
0.2123 0.1967 0.2025 0.1696 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.04856526
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403119.31312916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01487127
PAW double counting = 61844.84697431 -60222.64893448
entropy T*S EENTRO = 0.00458137
eigenvalues EBANDS = -2232.78836686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58999316 eV
energy without entropy = -415.59457453 energy(sigma->0) = -415.59152028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11528
total energy-change (2. order) :-0.2898770E+00 (-0.1190709E-02)
number of electron 674.0000010 magnetization 2.7242283
augmentation part 200.0822244 magnetization 2.3301974
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.628565 electrons x Angstroem
Tr[quadrupol] -14417.819094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011558 eV
added-field ion interaction -50.284181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21885E+00 rms(broyden)= 0.21885E+00
rms(prec ) = 0.24312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
20.2074 2.2761 2.2761 2.1032 2.1032 1.7572 1.5727 1.5727 0.9174 0.9174
0.7246 0.7246 0.7662 0.7662 0.5970 0.4101 0.4101 0.4750 0.4750 0.4851
0.3837 0.3837 0.1262 0.3481 0.3127 0.2857 0.2857 0.2636 0.2475 0.2330
0.1868 0.1968 0.2052 0.1696 0.1726 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.35653123
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403108.50768953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60743113
PAW double counting = 61849.86101552 -60227.83042563
entropy T*S EENTRO = 0.00370460
eigenvalues EBANDS = -2243.61588264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87987018 eV
energy without entropy = -415.88357478 energy(sigma->0) = -415.88110505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.5471127E-01 (-0.4928854E-03)
number of electron 674.0000010 magnetization 2.3544057
augmentation part 200.0887751 magnetization 2.0705090
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.627448 electrons x Angstroem
Tr[quadrupol] -14417.774637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011517 eV
added-field ion interaction -50.194859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18787E+00 rms(broyden)= 0.18787E+00
rms(prec ) = 0.21261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
21.0496 2.1936 2.1936 2.0450 2.0450 1.8494 1.6829 1.6829 0.9616 0.9616
0.7251 0.7251 0.7963 0.7963 0.5691 0.5691 0.5643 0.5643 0.4147 0.4147
0.3837 0.3837 0.3679 0.3679 0.1262 0.3106 0.2867 0.2659 0.2506 0.2331
0.2390 0.1868 0.1968 0.2054 0.1696 0.1633 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.44589430
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403103.21913009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49895978
PAW double counting = 61850.99182123 -60228.99860885
entropy T*S EENTRO = 0.00283369
eigenvalues EBANDS = -2248.90179663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93458145 eV
energy without entropy = -415.93741515 energy(sigma->0) = -415.93552602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.8503824E-01 (-0.4608925E-03)
number of electron 674.0000010 magnetization 2.1807622
augmentation part 200.0964449 magnetization 1.9533568
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.625322 electrons x Angstroem
Tr[quadrupol] -14417.653501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011439 eV
added-field ion interaction -48.159022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16699E+00 rms(broyden)= 0.16699E+00
rms(prec ) = 0.19039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
21.4059 2.1340 2.1340 1.9636 1.9330 1.9330 1.8217 1.8217 1.0243 1.0243
0.7246 0.7246 0.8223 0.8223 0.6978 0.6978 0.5784 0.5167 0.5167 0.4131
0.4131 0.3837 0.3837 0.3502 0.3502 0.1262 0.2972 0.2762 0.2666 0.2329
0.2447 0.2447 0.1868 0.1968 0.2052 0.1696 0.1629 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.48180899
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403094.45608270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32011896
PAW double counting = 61853.45681410 -60231.55379758
entropy T*S EENTRO = 0.00227587
eigenvalues EBANDS = -2259.51620246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01961969 eV
energy without entropy = -416.02189556 energy(sigma->0) = -416.02037831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.9551012E-01 (-0.4818611E-03)
number of electron 674.0000010 magnetization 2.0026420
augmentation part 200.1056711 magnetization 1.7877809
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.617436 electrons x Angstroem
Tr[quadrupol] -14417.409490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011153 eV
added-field ion interaction -45.709507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14997E+00 rms(broyden)= 0.14997E+00
rms(prec ) = 0.17121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
21.6303 2.3121 2.3121 2.0981 2.0981 2.1177 1.6112 1.6112 1.0452 1.0452
0.9686 0.9686 0.7242 0.7242 0.7480 0.7480 0.6185 0.5285 0.5285 0.4126
0.4126 0.3837 0.3837 0.3649 0.3649 0.1262 0.3026 0.2797 0.2797 0.2644
0.2480 0.2329 0.2344 0.1868 0.1968 0.2053 0.1696 0.1629 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.93161133
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403083.26005531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12959321
PAW double counting = 61853.64098710 -60231.82000632
entropy T*S EENTRO = 0.00236782
eigenvalues EBANDS = -2272.98507278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11512981 eV
energy without entropy = -416.11749763 energy(sigma->0) = -416.11591908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11733
total energy-change (2. order) :-0.1368135E+00 (-0.8462125E-03)
number of electron 674.0000010 magnetization 1.8301176
augmentation part 200.1168939 magnetization 1.6145098
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.592422 electrons x Angstroem
Tr[quadrupol] -14416.866405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010267 eV
added-field ion interaction -42.090154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11792E+00 rms(broyden)= 0.11792E+00
rms(prec ) = 0.13457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
21.6963 2.6375 2.6375 2.0965 2.0965 2.2422 1.5929 1.5929 1.1289 1.1289
0.9839 0.9839 0.7242 0.7242 0.7461 0.7461 0.6080 0.5331 0.5331 0.5335
0.4130 0.4130 0.3837 0.3837 0.3527 0.3527 0.1262 0.3045 0.2857 0.2670
0.2587 0.2449 0.2328 0.2372 0.1868 0.1968 0.2052 0.1696 0.1629 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.55184920
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403063.71047128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84655365
PAW double counting = 61856.32661294 -60234.64276881
entropy T*S EENTRO = 0.00178002
eigenvalues EBANDS = -2295.87094414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25194329 eV
energy without entropy = -416.25372331 energy(sigma->0) = -416.25253663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11860
total energy-change (2. order) :-0.1470681E+00 (-0.7898775E-03)
number of electron 674.0000010 magnetization 1.4895836
augmentation part 200.1342879 magnetization 1.2750745
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.554604 electrons x Angstroem
Tr[quadrupol] -14416.196035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008998 eV
added-field ion interaction -36.093849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87473E-01 rms(broyden)= 0.87472E-01
rms(prec ) = 0.97844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
21.8459 3.0075 3.0075 2.1127 2.1127 2.2737 1.6033 1.6033 1.2754 1.2754
1.0333 1.0333 0.7244 0.7244 0.7299 0.7299 0.6178 0.6178 0.5858 0.5858
0.4131 0.4131 0.3837 0.3837 0.1262 0.3743 0.3622 0.3391 0.2986 0.2810
0.2670 0.2560 0.2468 0.2341 0.2324 0.1868 0.1968 0.2053 0.1696 0.1629
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.54942346
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -403039.07482728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55833321
PAW double counting = 61859.25744489 -60237.71259442
entropy T*S EENTRO = 0.00146046
eigenvalues EBANDS = -2326.22369682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39901137 eV
energy without entropy = -416.40047183 energy(sigma->0) = -416.39949819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13039
total energy-change (2. order) :-0.1381121E+00 (-0.1602646E-02)
number of electron 674.0000010 magnetization 1.1263903
augmentation part 200.1703389 magnetization 0.9392681
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.473837 electrons x Angstroem
Tr[quadrupol] -14414.790843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006568 eV
added-field ion interaction -28.010017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56828E-01 rms(broyden)= 0.56824E-01
rms(prec ) = 0.60269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
22.1862 3.7596 2.7168 2.1261 2.1261 2.0213 2.0213 1.6049 1.3549 1.3549
1.0403 1.0403 0.7244 0.7244 0.7410 0.7410 0.6701 0.6701 0.5745 0.5536
0.5536 0.4130 0.4130 0.3837 0.3837 0.3571 0.3571 0.1262 0.3077 0.2977
0.2812 0.2664 0.2511 0.2458 0.2326 0.2342 0.1868 0.1968 0.2053 0.1696
0.1629 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.63568578
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402996.58387366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20987549
PAW double counting = 61868.52518291 -60247.24626403
entropy T*S EENTRO = 0.00090288
eigenvalues EBANDS = -2376.32407798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53712348 eV
energy without entropy = -416.53802636 energy(sigma->0) = -416.53742444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11449
total energy-change (2. order) :-0.8453951E-01 (-0.4923086E-03)
number of electron 674.0000010 magnetization 0.6261751
augmentation part 200.1860693 magnetization 0.4930540
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.432407 electrons x Angstroem
Tr[quadrupol] -14414.063153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005470 eV
added-field ion interaction -22.980654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49706E-01 rms(broyden)= 0.49704E-01
rms(prec ) = 0.51869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
22.6138 4.7416 2.6871 2.1363 2.1363 2.2227 2.2227 1.3698 1.3698 1.2902
1.0132 1.0132 0.7244 0.7244 0.7730 0.7730 0.7292 0.7292 0.7138 0.5575
0.5575 0.4130 0.4130 0.3837 0.3837 0.4008 0.3514 0.3514 0.1262 0.3048
0.2926 0.2725 0.2665 0.2484 0.2453 0.2325 0.2342 0.1868 0.1968 0.2053
0.1696 0.1629 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.66614733
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402974.83227140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04396427
PAW double counting = 61875.72240918 -60254.55892341
entropy T*S EENTRO = 0.00054737
eigenvalues EBANDS = -2402.90898146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62166299 eV
energy without entropy = -416.62221036 energy(sigma->0) = -416.62184545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.6705507E-01 (-0.3643255E-03)
number of electron 674.0000010 magnetization 0.2415247
augmentation part 200.1953381 magnetization 0.2037734
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.408046 electrons x Angstroem
Tr[quadrupol] -14413.868285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004871 eV
added-field ion interaction -14.381282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42040E-01 rms(broyden)= 0.42039E-01
rms(prec ) = 0.44415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
22.9715 5.6941 2.7137 2.3080 2.3080 2.1412 2.1412 1.4273 1.4273 1.1937
1.1937 1.0079 1.0079 0.7244 0.7244 0.7654 0.7654 0.6650 0.6650 0.5690
0.5690 0.5647 0.4130 0.4130 0.3837 0.3837 0.3623 0.3623 0.1262 0.3352
0.3006 0.2867 0.2683 0.2651 0.2460 0.2460 0.2325 0.2340 0.1868 0.1968
0.2053 0.1696 0.1629 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.26611837
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402961.71721108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95457326
PAW double counting = 61883.39483365 -60262.28784228
entropy T*S EENTRO = 0.00024762
eigenvalues EBANDS = -2424.54488273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68871806 eV
energy without entropy = -416.68896568 energy(sigma->0) = -416.68880060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11454
total energy-change (2. order) :-0.6288197E-01 (-0.4199931E-03)
number of electron 674.0000010 magnetization -0.1402936
augmentation part 200.1970368 magnetization -0.1103959
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.382887 electrons x Angstroem
Tr[quadrupol] -14413.293851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004289 eV
added-field ion interaction -13.494561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39421E-01 rms(broyden)= 0.39421E-01
rms(prec ) = 0.41716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
23.3937 4.3272 2.0286 2.0286 2.2531 2.2531 1.6292 1.6292 0.9957 0.9957
1.0775 0.8395 0.8395 0.7421 0.7421 0.4414 0.4414 0.6087 0.5315 0.5315
0.4270 0.3699 0.3699 0.3478 0.3478 0.1381 0.3213 0.1641 0.1690 0.1690
0.3030 0.2875 0.1877 0.1970 0.2056 0.2628 0.2500 0.2406 0.2370 0.2329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.15342143
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402950.23168521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88459708
PAW double counting = 61889.89958388 -60268.80337015
entropy T*S EENTRO = 0.00032654
eigenvalues EBANDS = -2436.89991872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75160003 eV
energy without entropy = -416.75192657 energy(sigma->0) = -416.75170888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12184
total energy-change (2. order) :-0.3614982E-01 (-0.6610006E-03)
number of electron 674.0000010 magnetization 0.1040184
augmentation part 200.1882495 magnetization 0.2124168
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.402017 electrons x Angstroem
Tr[quadrupol] -14413.398333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004728 eV
added-field ion interaction -15.368257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34821E-01 rms(broyden)= 0.34820E-01
rms(prec ) = 0.41146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
23.1527 5.6628 2.8056 2.0265 2.0265 1.7959 1.7959 1.7792 0.9989 0.9989
1.0356 1.0356 0.8305 0.8305 0.7462 0.7462 0.4417 0.4417 0.5255 0.5255
0.5503 0.3652 0.3652 0.3606 0.3606 0.3555 0.1383 0.1641 0.1689 0.1689
0.3001 0.2953 0.1877 0.1970 0.2055 0.2787 0.2532 0.2499 0.2378 0.2378
0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.27928541
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402957.55061713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93050962
PAW double counting = 61880.87430801 -60259.60408358
entropy T*S EENTRO = 0.00093148
eigenvalues EBANDS = -2427.96352879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78774986 eV
energy without entropy = -416.78868134 energy(sigma->0) = -416.78806035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12209
total energy-change (2. order) :-0.9915708E-01 (-0.6970546E-03)
number of electron 674.0000010 magnetization 0.1623362
augmentation part 200.1786528 magnetization 0.1971624
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.377785 electrons x Angstroem
Tr[quadrupol] -14412.851948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004175 eV
added-field ion interaction -12.187595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24373E-01 rms(broyden)= 0.24373E-01
rms(prec ) = 0.27953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
23.1774 7.0023 2.8930 2.0261 2.0261 1.8699 1.8699 1.7533 1.1482 1.1482
0.9937 0.9937 0.8450 0.8450 0.7624 0.7624 0.4450 0.4450 0.5241 0.5241
0.5554 0.4290 0.3612 0.3612 0.3613 0.3613 0.3340 0.1385 0.2989 0.2957
0.1641 0.1689 0.1689 0.1877 0.1970 0.2056 0.2743 0.2497 0.2464 0.2372
0.2372 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.46050048
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402947.16940731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83803387
PAW double counting = 61886.89871265 -60265.61623820
entropy T*S EENTRO = 0.00062063
eigenvalues EBANDS = -2441.54457417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88690693 eV
energy without entropy = -416.88752756 energy(sigma->0) = -416.88711381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.4535814E-01 (-0.2987726E-03)
number of electron 674.0000010 magnetization -0.0638250
augmentation part 200.1750402 magnetization -0.0618570
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.369423 electrons x Angstroem
Tr[quadrupol] -14412.603698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003992 eV
added-field ion interaction -9.713380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17539E-01 rms(broyden)= 0.17538E-01
rms(prec ) = 0.18793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
23.5656 8.0425 2.8330 2.0144 2.0144 1.9039 1.9039 1.8766 1.3512 1.3512
0.9852 0.9852 0.7657 0.7657 0.8267 0.8267 0.4472 0.4472 0.5844 0.5844
0.5247 0.5247 0.3647 0.3647 0.3845 0.3567 0.3567 0.1385 0.3223 0.1642
0.1692 0.1692 0.2957 0.2957 0.1879 0.1971 0.2046 0.2720 0.2497 0.2465
0.2373 0.2373 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.93489804
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402941.13560681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79482385
PAW double counting = 61887.80256572 -60266.50287572
entropy T*S EENTRO = 0.00036065
eigenvalues EBANDS = -2450.07187593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93226507 eV
energy without entropy = -416.93262572 energy(sigma->0) = -416.93238529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10909
total energy-change (2. order) :-0.3291457E-01 (-0.1194571E-03)
number of electron 674.0000010 magnetization -0.0694371
augmentation part 200.1825698 magnetization -0.0361848
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.369934 electrons x Angstroem
Tr[quadrupol] -14412.498167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004004 eV
added-field ion interaction -8.623099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13745E-01 rms(broyden)= 0.13745E-01
rms(prec ) = 0.14612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
23.4797 9.5555 2.6879 2.0192 2.0192 2.1562 1.9222 1.9222 1.5632 1.5632
0.9814 0.9814 0.8529 0.8529 0.7458 0.7458 0.4475 0.4475 0.6422 0.6422
0.5066 0.5066 0.5120 0.3776 0.3776 0.3771 0.3606 0.3606 0.1380 0.3161
0.1643 0.1698 0.1698 0.2960 0.2937 0.1880 0.1970 0.2046 0.2709 0.2367
0.2367 0.2328 0.2453 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.02516856
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402936.59255901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74986367
PAW double counting = 61883.43625720 -60262.13085894
entropy T*S EENTRO = 0.00048366
eigenvalues EBANDS = -2455.69897993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96517965 eV
energy without entropy = -416.96566331 energy(sigma->0) = -416.96534087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.5757554E-01 (-0.1356836E-03)
number of electron 674.0000010 magnetization 0.0709099
augmentation part 200.1868106 magnetization 0.0945910
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.371600 electrons x Angstroem
Tr[quadrupol] -14411.636946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004040 eV
added-field ion interaction -21.966440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10641E-01 rms(broyden)= 0.10640E-01
rms(prec ) = 0.11991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
19.2989 8.2512 2.1293 2.1293 2.2779 2.2779 2.2916 1.2680 1.0329 1.0329
0.7974 0.7974 0.7777 0.7091 0.7091 0.5790 0.5638 0.4452 0.4452 0.3855
0.3855 0.4390 0.4007 0.3691 0.3464 0.1415 0.1657 0.1696 0.1696 0.1969
0.2070 0.2129 0.3085 0.2901 0.2901 0.2765 0.2333 0.2488 0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.68179075
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402932.94719882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68857735
PAW double counting = 61880.04469397 -60258.73135874
entropy T*S EENTRO = 0.00055383
eigenvalues EBANDS = -2446.00525864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02275518 eV
energy without entropy = -417.02330901 energy(sigma->0) = -417.02293979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11014
total energy-change (2. order) :-0.3048742E-01 (-0.5335206E-04)
number of electron 674.0000010 magnetization 0.1107383
augmentation part 200.1850674 magnetization 0.1039380
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.373790 electrons x Angstroem
Tr[quadrupol] -14411.285119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004087 eV
added-field ion interaction -27.672147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84056E-02 rms(broyden)= 0.84053E-02
rms(prec ) = 0.10427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
19.4616 8.9928 2.1443 2.1443 2.4866 2.4866 2.0280 1.2673 1.0558 1.0558
0.7998 0.7998 0.9021 0.6941 0.6941 0.7065 0.5501 0.5501 0.5276 0.4156
0.4156 0.3772 0.3772 0.3716 0.3639 0.3367 0.1434 0.1656 0.1702 0.1702
0.1969 0.2071 0.2135 0.2991 0.2941 0.2818 0.2765 0.2332 0.2488 0.2446
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.97603619
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402932.71700752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66869998
PAW double counting = 61880.48611536 -60259.16653768
entropy T*S EENTRO = 0.00056113
eigenvalues EBANDS = -2440.54655520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05324260 eV
energy without entropy = -417.05380373 energy(sigma->0) = -417.05342965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) :-0.1860195E-01 (-0.1987537E-04)
number of electron 674.0000010 magnetization 0.0516483
augmentation part 200.1836769 magnetization 0.0332607
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.374693 electrons x Angstroem
Tr[quadrupol] -14411.155326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004107 eV
added-field ion interaction -29.974878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80757E-02 rms(broyden)= 0.80755E-02
rms(prec ) = 0.87152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
20.0180 9.1529 2.7171 2.4508 2.1313 2.1313 1.8877 1.2825 1.2825 1.0157
1.0157 0.7820 0.7820 0.7558 0.6948 0.6948 0.5496 0.5496 0.4744 0.4744
0.4619 0.4262 0.3561 0.3561 0.3829 0.3579 0.1386 0.1663 0.1674 0.1674
0.3170 0.1969 0.2070 0.2135 0.2944 0.2944 0.2742 0.2673 0.2333 0.2442
0.2442 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.67328586
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402932.75948213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65656020
PAW double counting = 61880.80772532 -60259.48372656
entropy T*S EENTRO = 0.00057832
eigenvalues EBANDS = -2438.21223069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07184456 eV
energy without entropy = -417.07242288 energy(sigma->0) = -417.07203733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8764
total energy-change (2. order) :-0.9499462E-02 (-0.8380119E-05)
number of electron 674.0000010 magnetization 0.0027649
augmentation part 200.1842289 magnetization -0.0057309
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.376752 electrons x Angstroem
Tr[quadrupol] -14411.117730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004152 eV
added-field ion interaction -31.263647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48949E-02 rms(broyden)= 0.48946E-02
rms(prec ) = 0.53802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
20.0311 9.3959 2.8617 2.1467 2.1467 2.3884 1.6527 1.6527 1.4175 1.0092
1.0092 0.8014 0.8014 0.7690 0.6992 0.6992 0.5982 0.5982 0.5552 0.5552
0.3671 0.3671 0.4069 0.4069 0.1290 0.3806 0.3607 0.3475 0.1653 0.1653
0.1682 0.1969 0.2070 0.2127 0.3116 0.2948 0.2918 0.2754 0.2331 0.2580
0.2446 0.2446 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.38447127
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402933.14429632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65144367
PAW double counting = 61880.55751333 -60259.23170836
entropy T*S EENTRO = 0.00059387
eigenvalues EBANDS = -2436.54480661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08134402 eV
energy without entropy = -417.08193789 energy(sigma->0) = -417.08154197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8365
total energy-change (2. order) :-0.5498853E-02 (-0.5538747E-05)
number of electron 674.0000010 magnetization 0.0044498
augmentation part 200.1850789 magnetization 0.0052339
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.379279 electrons x Angstroem
Tr[quadrupol] -14411.134684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004208 eV
added-field ion interaction -31.473307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33213E-02 rms(broyden)= 0.33210E-02
rms(prec ) = 0.40730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
19.9846 9.9064 2.9474 2.1540 2.1540 2.4070 1.8822 1.8822 1.3242 1.0267
1.0267 0.7930 0.7930 0.8345 0.6907 0.6907 0.6560 0.6560 0.6062 0.5633
0.4443 0.4443 0.3881 0.3881 0.4095 0.3792 0.1286 0.3615 0.1664 0.1675
0.1675 0.3299 0.1970 0.2055 0.2127 0.3034 0.2893 0.2934 0.2761 0.2330
0.2526 0.2438 0.2438 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.17475589
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402933.48628420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64768975
PAW double counting = 61880.01438783 -60258.68883293
entropy T*S EENTRO = 0.00059480
eigenvalues EBANDS = -2435.99459915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08684287 eV
energy without entropy = -417.08743768 energy(sigma->0) = -417.08704114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8436
total energy-change (2. order) :-0.4439385E-02 (-0.6137086E-05)
number of electron 674.0000010 magnetization 0.0219907
augmentation part 200.1854747 magnetization 0.0215025
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.382075 electrons x Angstroem
Tr[quadrupol] -14411.141242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004271 eV
added-field ion interaction -31.705352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33747E-02 rms(broyden)= 0.33744E-02
rms(prec ) = 0.44600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
13.7997 7.4742 2.8167 2.2514 1.8058 1.8058 1.7997 1.6145 1.3363 0.8130
0.8130 0.8684 0.8684 0.7365 0.5948 0.5948 0.6433 0.4736 0.4736 0.4712
0.4469 0.4469 0.1187 0.3533 0.3533 0.3539 0.1634 0.1665 0.1665 0.2027
0.2027 0.3114 0.3002 0.2859 0.2859 0.2320 0.2449 0.2449 0.2468 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.94264784
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402933.72641592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64305614
PAW double counting = 61879.57044730 -60258.24726703
entropy T*S EENTRO = 0.00060542
eigenvalues EBANDS = -2435.51980112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09128226 eV
energy without entropy = -417.09188768 energy(sigma->0) = -417.09148406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7884
total energy-change (2. order) :-0.1798900E-02 (-0.3497076E-05)
number of electron 674.0000010 magnetization 0.0132742
augmentation part 200.1852738 magnetization 0.0085368
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.383497 electrons x Angstroem
Tr[quadrupol] -14411.147012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004303 eV
added-field ion interaction -31.823385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29496E-02 rms(broyden)= 0.29494E-02
rms(prec ) = 0.35217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
13.9736 7.4661 3.0608 2.3860 1.8024 1.8024 2.0064 1.7169 1.3255 0.8128
0.8128 0.8816 0.8816 0.7252 0.6013 0.6013 0.6125 0.6125 0.4659 0.4659
0.4665 0.4665 0.1183 0.3758 0.1679 0.1637 0.1642 0.3483 0.3308 0.3308
0.2027 0.2027 0.3124 0.2983 0.2832 0.2832 0.2320 0.2470 0.2448 0.2448
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.82458346
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402933.95363764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64139315
PAW double counting = 61879.41470807 -60258.09236226
entropy T*S EENTRO = 0.00061032
eigenvalues EBANDS = -2435.17382138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09308116 eV
energy without entropy = -417.09369147 energy(sigma->0) = -417.09328460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7117
total energy-change (2. order) :-0.9923008E-03 (-0.1679741E-05)
number of electron 674.0000010 magnetization 0.0101874
augmentation part 200.1856343 magnetization 0.0072037
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.385134 electrons x Angstroem
Tr[quadrupol] -14411.164782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004339 eV
added-field ion interaction -31.959176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26098E-02 rms(broyden)= 0.26096E-02
rms(prec ) = 0.30807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
13.9779 7.5350 3.4231 2.4570 1.8074 1.8074 2.0407 1.6443 1.3498 1.0449
0.8120 0.8120 0.7939 0.7939 0.7041 0.6571 0.6571 0.6077 0.5120 0.5120
0.4291 0.4291 0.1169 0.3804 0.3541 0.3541 0.1625 0.1680 0.1650 0.3434
0.2032 0.2032 0.3117 0.2907 0.2907 0.2855 0.2649 0.2269 0.2470 0.2458
0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.68875509
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402934.34070811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64137009
PAW double counting = 61879.15627187 -60257.83494265
entropy T*S EENTRO = 0.00060874
eigenvalues EBANDS = -2434.65087362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09407346 eV
energy without entropy = -417.09468219 energy(sigma->0) = -417.09427637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6718
total energy-change (2. order) :-0.6016028E-03 (-0.1199936E-05)
number of electron 674.0000010 magnetization 0.0047244
augmentation part 200.1858502 magnetization 0.0023725
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.386552 electrons x Angstroem
Tr[quadrupol] -14411.239238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004371 eV
added-field ion interaction -30.923529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22544E-02 rms(broyden)= 0.22541E-02
rms(prec ) = 0.27262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
13.9972 8.2037 3.8179 2.5631 1.9451 1.9451 2.1308 1.7604 1.1696 1.1696
0.7993 0.7993 0.9255 0.9255 0.7043 0.5706 0.5706 0.6144 0.6144 0.5888
0.4291 0.4291 0.4856 0.1151 0.3846 0.3413 0.3413 0.3422 0.1610 0.1679
0.1660 0.3113 0.2019 0.2019 0.2914 0.2797 0.2797 0.2173 0.2468 0.2468
0.2471 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.72437092
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402934.69442863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64227621
PAW double counting = 61879.07534721 -60257.75499917
entropy T*S EENTRO = 0.00060833
eigenvalues EBANDS = -2435.33329505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09467506 eV
energy without entropy = -417.09528339 energy(sigma->0) = -417.09487784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6937
total energy-change (2. order) :-0.4004327E-03 (-0.1194886E-05)
number of electron 674.0000010 magnetization 0.0029235
augmentation part 200.1860613 magnetization 0.0018402
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.387542 electrons x Angstroem
Tr[quadrupol] -14411.658314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004394 eV
added-field ion interaction -22.908845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18158E-02 rms(broyden)= 0.18154E-02
rms(prec ) = 0.22701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
14.0027 8.6374 3.9253 2.5547 2.0217 2.0217 2.1340 1.7655 1.2584 1.2584
0.9455 0.9455 0.7996 0.7996 0.6691 0.6691 0.5662 0.5662 0.6187 0.6187
0.5651 0.4543 0.4543 0.1148 0.4050 0.3662 0.1611 0.1677 0.1658 0.3345
0.3345 0.2014 0.2014 0.3253 0.3079 0.2838 0.2838 0.2138 0.2793 0.2477
0.2477 0.2471 0.2397 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.73903243
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402934.83671200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64315526
PAW double counting = 61879.10420807 -60257.78435017
entropy T*S EENTRO = 0.00060953
eigenvalues EBANDS = -2443.20646375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09507549 eV
energy without entropy = -417.09568503 energy(sigma->0) = -417.09527867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5073
total energy-change (2. order) :-0.9287558E-04 (-0.5303996E-06)
number of electron 674.0000010 magnetization 0.0045160
augmentation part 200.1862130 magnetization 0.0039034
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.387871 electrons x Angstroem
Tr[quadrupol] -14411.894615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004401 eV
added-field ion interaction -18.299264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16039E-02 rms(broyden)= 0.16036E-02
rms(prec ) = 0.19814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
11.0060 7.7734 3.5674 1.7565 1.7565 2.0822 2.0822 1.8981 1.2389 1.1720
0.7248 0.7248 0.8988 0.8988 0.7575 0.7575 0.6370 0.5569 0.5569 0.4882
0.1039 0.3707 0.3707 0.3717 0.3717 0.1443 0.1656 0.1787 0.3228 0.3078
0.2974 0.2054 0.2074 0.2190 0.2746 0.2694 0.2291 0.2532 0.2414 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.34860615
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402934.82238901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64343566
PAW double counting = 61879.10287180 -60257.78297318
entropy T*S EENTRO = 0.00061372
eigenvalues EBANDS = -2447.83077863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09516837 eV
energy without entropy = -417.09578209 energy(sigma->0) = -417.09537294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.2093200E-04 (-0.2087384E-06)
number of electron 674.0000010 magnetization 0.0039994
augmentation part 200.1864048 magnetization 0.0030074
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.387721 electrons x Angstroem
Tr[quadrupol] -14412.009649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004398 eV
added-field ion interaction -15.978569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14817E-02 rms(broyden)= 0.14814E-02
rms(prec ) = 0.17951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
11.0044 7.9699 3.5665 1.7677 1.7677 2.1848 2.1848 1.9153 1.2769 1.1729
0.9399 0.9399 0.7312 0.7312 0.7482 0.7482 0.6373 0.5948 0.5948 0.0888
0.4771 0.2753 0.2753 0.3731 0.3731 0.3751 0.3686 0.1565 0.1656 0.1854
0.3237 0.3076 0.2038 0.2092 0.2814 0.2733 0.2299 0.2575 0.2443 0.2443
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.66930453
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402934.72337319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64351423
PAW double counting = 61879.05687739 -60257.73672338
entropy T*S EENTRO = 0.00061723
eigenvalues EBANDS = -2450.25080937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09514744 eV
energy without entropy = -417.09576467 energy(sigma->0) = -417.09535318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3914
total energy-change (2. order) : 0.5291484E-05 (-0.9891513E-07)
number of electron 674.0000010 magnetization 0.0039994
augmentation part 200.1864048 magnetization 0.0030074
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.387688 electrons x Angstroem
Tr[quadrupol] -14412.067716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004397 eV
added-field ion interaction -14.820484 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.82739000
Ewald energy TEWEN = 352952.29481182
-Hartree energ DENC = -402934.67075062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64361773
PAW double counting = 61879.06352366 -60257.74325735
entropy T*S EENTRO = 0.00061663
eigenvalues EBANDS = -2451.46172731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09514215 eV
energy without entropy = -417.09575877 energy(sigma->0) = -417.09534769
--------------------------------------------------------------------------------------------------------
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 -73.7022 2 -73.6909 3 -73.7047 4 -73.6934 5 -73.7041
6 -73.6958 7 -73.7026 8 -73.6966 9 -73.6994 10 -73.6952
11 -73.6994 12 -73.6945 13 -73.6955 14 -73.6839 15 -73.7014
16 -73.6972 17 -74.2159 18 -74.2233 19 -74.2180 20 -74.2116
21 -74.2056 22 -74.2158 23 -74.2137 24 -74.2263 25 -74.2206
26 -74.2162 27 -74.2089 28 -74.2130 29 -74.2195 30 -74.2208
31 -74.2079 32 -74.2332 33 -74.2651 34 -74.2060 35 -74.2430
36 -74.2210 37 -74.1991 38 -74.2078 39 -74.2093 40 -74.2095
41 -74.2196 42 -74.2160 43 -74.2187 44 -74.2125 45 -74.2032
46 -74.2165 47 -74.2318 48 -74.2044 49 -73.8961 50 -73.6598
51 -73.7349 52 -73.6725 53 -73.7233 54 -73.7012 55 -73.7156
56 -73.7174 57 -73.6893 58 -73.7059 59 -73.7084 60 -73.6957
61 -73.7359 62 -73.6991 63 -73.7122 64 -73.7158 65 -40.7295
66 -40.4507 67 -39.8762 68 -39.9378 69 -77.4803 70 -76.2412
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spin component 1
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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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) -37.72153
E6 (eV) : -19.9453
E8 (eV) : -17.7763
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388645.27958387836.06148************ -404.82933 -24.77516 94.21740
Hartree398897.12894398252.25383************ -245.62225 -16.16053 112.84386
E(xc) -2990.63062 -2991.17984 -3010.46574 -0.56355 -0.00089 -0.09098
Local ************************805552.26801 627.03905 46.29453 -202.83946
n-local 307.39191 307.75899 243.76392 -0.92600 -0.60113 -1.05757
augment 3335.72911 3336.17244 3451.76460 0.87952 -0.63492 -0.60745
Kinetic 9846.11661 9852.84655 10187.76395 23.54478 -5.63096 -3.46147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69095 -39.62807 -26.68249 0.02279 0.01027 -0.02539
-------------------------------------------------------------------------------------
Total -65.65960 -65.88516 2.86178 -0.45499 -1.49879 -1.02106
in kB -34.01542 -34.13227 1.48257 -0.23571 -0.77646 -0.52897
external pressure = -22.22 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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.557E+01 0.872E+01 -.264E+04 -.559E+01 -.873E+01 0.264E+04 0.288E-01 0.204E-01 0.923E+00 -.665E-03 -.307E-02 -.334E-01
0.168E+02 0.223E+02 -.264E+04 -.168E+02 -.224E+02 0.264E+04 0.427E-01 0.173E+00 0.959E+00 -.184E-02 -.196E-02 -.346E-01
0.556E+01 0.127E+02 -.262E+04 -.565E+01 -.128E+02 0.262E+04 0.106E+00 0.195E-01 0.967E+00 0.184E-02 -.484E-03 -.357E-01
-.231E+02 0.206E+02 -.263E+04 0.231E+02 -.207E+02 0.263E+04 0.150E-01 0.627E-01 0.875E+00 0.413E-02 -.270E-02 -.365E-01
-.781E+02 0.207E+02 -.253E+04 0.787E+02 -.208E+02 0.253E+04 -.533E+00 0.147E+00 0.626E+00 0.392E-02 0.114E-02 -.426E-01
-.111E+02 -.182E+02 -.264E+04 0.111E+02 0.182E+02 0.264E+04 -.340E-01 -.475E-02 0.880E+00 -.267E-02 -.119E-03 -.350E-01
-.449E+02 -.821E+02 -.251E+04 0.454E+02 0.826E+02 0.251E+04 -.438E+00 -.493E+00 0.185E+00 0.100E-03 0.542E-02 -.417E-01
-.432E+01 -.482E+02 -.262E+04 0.436E+01 0.482E+02 0.262E+04 -.362E-01 -.384E-01 0.835E+00 0.825E-03 0.113E-02 -.366E-01
-.319E+02 -.298E+02 -.262E+04 0.319E+02 0.298E+02 0.262E+04 0.530E-01 0.380E-01 0.880E+00 0.112E-02 0.165E-02 -.360E-01
-.620E+02 0.712E+02 -.297E+03 0.668E+02 -.764E+02 0.298E+03 -.518E+01 0.565E+01 -.101E+01 0.114E-02 -.692E-03 -.952E-02
-.541E+02 -.778E+02 -.294E+03 0.576E+02 0.835E+02 0.293E+03 -.399E+01 -.604E+01 0.796E+00 0.794E-03 0.225E-02 -.747E-02
-.427E+02 0.231E+02 -.308E+03 0.510E+02 -.257E+02 0.309E+03 -.796E+01 0.248E+01 -.909E+00 -.306E-02 0.747E-03 -.690E-02
0.187E+02 -.941E+02 -.313E+03 -.190E+02 0.102E+03 0.314E+03 0.112E+00 -.809E+01 -.515E+00 -.181E-02 0.119E-02 -.452E-02
0.263E+00 0.501E+01 -.175E+04 -.390E+02 -.622E+01 0.176E+04 0.393E+02 0.867E+00 -.163E+01 -.785E-03 0.679E-02 -.571E-01
0.175E+03 0.152E+02 -.184E+04 -.212E+03 -.420E+02 0.184E+04 0.362E+02 0.268E+02 0.322E+01 -.137E-01 0.341E-02 -.305E-01
-.312E+03 0.601E+02 -.155E+04 0.360E+03 -.635E+02 0.154E+04 -.473E+02 0.384E+01 0.132E+02 0.444E-01 -.157E-02 -.245E-01
0.159E+03 -.221E+03 -.157E+04 -.190E+03 0.261E+03 0.157E+04 0.311E+02 -.396E+02 -.733E-01 -.270E-01 0.383E-01 -.977E-02
0.653E+02 0.213E+03 -.163E+04 -.698E+02 -.221E+03 0.163E+04 0.396E+01 0.707E+01 -.299E+01 -.267E-02 -.657E-02 -.639E-02
-----------------------------------------------------------------------------------------------
-.467E+02 0.623E+01 -.927E+01 -.142E-12 -.455E-12 -.864E-11 0.467E+02 -.627E+01 0.103E+02 -.235E-02 0.432E-01 -.106E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01172 6.37050 0.02037 0.002605 0.001115 -0.011147
9.62698 8.77001 0.01366 0.002317 -0.000473 -0.007864
8.24306 6.37125 0.02251 0.000226 -0.001541 -0.023429
6.85529 8.77087 0.01885 -0.000725 0.003861 -0.014681
12.39941 3.96802 0.02270 -0.002234 0.001750 -0.010608
11.01478 1.56793 0.02611 0.001326 -0.001810 -0.010310
9.62829 3.96941 0.02096 0.001887 -0.003776 -0.013714
2.69985 1.57102 0.02236 0.003219 -0.002754 0.004172
15.17032 8.77069 0.02257 -0.005104 -0.001322 -0.019483
13.78219 6.37005 0.01920 -0.001192 0.000192 -0.017561
12.39808 8.76922 0.01907 -0.000399 -0.002040 -0.010619
5.46981 6.37095 0.02007 -0.007103 -0.001366 -0.031806
8.24188 1.56662 0.02343 -0.002888 -0.006398 -0.010226
6.85646 3.96808 0.01976 -0.001179 -0.003812 -0.020729
5.46810 1.56763 0.02497 0.004576 0.000664 0.003033
4.08281 3.96752 0.02307 0.001388 -0.001319 -0.005771
12.39775 7.16621 2.31472 0.006139 0.001175 -0.005001
11.01352 4.76642 2.31537 0.018101 -0.003792 -0.021055
9.62916 7.16800 2.31733 0.005887 0.003891 -0.025450
13.78684 4.76511 2.31722 0.001049 0.003198 -0.017374
11.01370 9.56698 2.31575 0.005218 -0.002301 -0.001876
4.09184 2.37075 2.33115 0.009849 0.004363 0.004951
8.24537 9.56996 2.31037 0.005800 0.016970 -0.015189
12.40888 2.36895 2.32378 0.012983 0.001967 -0.006425
8.24337 4.76459 2.31342 -0.000776 -0.000875 -0.037157
6.85736 7.16698 2.31074 -0.007221 0.003678 -0.042016
5.47166 4.76489 2.31118 0.002813 -0.000335 -0.022419
15.16944 7.16484 2.31036 -0.001550 0.001607 -0.022923
9.62876 2.36640 2.31691 0.003278 -0.007079 -0.016850
13.78331 9.56885 2.31897 0.000021 -0.005403 -0.005111
6.85469 2.36755 2.31894 0.000814 0.003204 -0.002127
16.55812 9.56863 2.31818 0.002232 0.004907 -0.011874
5.47712 3.16676 4.58734 0.004504 0.010024 0.028420
4.08310 5.56394 4.55858 -0.003074 0.004306 0.002029
2.70705 3.16391 4.59213 0.015427 0.008425 0.013731
12.39389 5.55923 4.56880 0.020120 0.000519 0.009901
6.85576 0.76376 4.58035 -0.002515 -0.002476 0.007916
11.01441 7.96373 4.57355 0.000205 0.005306 0.014692
4.08433 0.76049 4.57621 0.011460 0.024309 0.021586
13.78658 7.97046 4.56630 0.003874 0.003838 0.007079
9.63091 5.55816 4.57275 0.020329 0.019379 -0.042323
8.25010 3.15414 4.56668 0.005688 0.008926 -0.036716
6.86529 5.56792 4.55223 0.003113 0.019722 -0.044170
11.02075 3.15555 4.56979 0.027782 -0.016224 -0.014588
8.24091 7.97390 4.56243 0.002015 0.035390 -0.031231
1.31603 0.76577 4.57658 0.007068 0.018362 0.013794
5.47012 7.97645 4.56041 0.005584 0.013048 -0.021755
9.63050 0.76501 4.57852 0.003121 0.001553 0.004712
6.85371 3.95538 6.81678 0.002528 0.023804 -0.000334
5.46361 1.54061 6.88194 0.006585 0.027835 0.003533
4.06028 3.97276 6.87831 0.009372 0.034075 0.033398
8.24653 1.54810 6.88521 -0.003586 0.021779 -0.042977
5.47886 6.39348 6.80791 -0.002078 0.021436 -0.039241
15.16905 8.76514 6.88049 0.002923 0.011951 -0.014950
13.76627 6.37547 6.84309 0.027969 0.005763 0.001184
12.39656 8.76025 6.87794 0.014671 0.012930 0.002605
2.69638 1.55155 6.88269 0.002939 0.023359 0.012959
12.39212 3.95848 6.88047 0.018415 0.010994 -0.012943
11.01588 1.55493 6.88085 0.005900 0.010969 0.001070
9.65558 3.95356 6.85753 0.021692 0.027130 -0.092753
9.63076 8.76231 6.87829 0.007549 0.029192 -0.008296
8.27175 6.39280 6.84406 0.002835 0.016066 -0.066640
6.86163 8.76824 6.87741 0.003069 0.019433 -0.022978
11.01473 6.35931 6.88053 0.016616 0.026406 -0.017437
8.11022 3.74855 9.24391 -0.375302 0.423783 -0.356397
7.99735 5.29157 8.99981 -0.460965 -0.401306 -0.121616
5.53572 4.69771 9.41001 0.372988 -0.067078 -0.003578
4.62071 5.93832 9.36226 -0.123944 -0.105050 -0.075074
7.43009 4.46622 9.11284 0.563882 -0.340416 -0.028177
4.60526 4.96003 9.30265 -0.464028 -0.003379 0.246815
8.79549 3.96627 11.26375 0.377687 0.453152 0.267642
6.58878 5.18745 11.66553 0.297441 0.598786 0.144629
7.41209 4.00575 11.68678 -0.511216 -1.042163 0.705118
-----------------------------------------------------------------------------------
total drift: 0.000832 -0.001058 0.006747
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8166711041 eV
energy without entropy= -454.8172877301 energy(sigma->0) = -454.81687665
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.215 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.273 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.197 7.836
24 0.366 0.273 7.196 7.835
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.365 0.274 7.199 7.838
28 0.365 0.274 7.198 7.837
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.274 7.195 7.835
33 0.367 0.277 7.189 7.833
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.192 7.832
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.199 7.837
41 0.366 0.274 7.198 7.838
42 0.367 0.275 7.198 7.840
43 0.367 0.276 7.200 7.843
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.201 7.840
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.197 7.838
48 0.365 0.273 7.199 7.838
49 0.361 0.229 7.202 7.792
50 0.374 0.212 7.209 7.795
51 0.358 0.212 7.206 7.776
52 0.375 0.214 7.208 7.797
53 0.375 0.218 7.219 7.812
54 0.375 0.215 7.203 7.793
55 0.377 0.216 7.208 7.801
56 0.376 0.216 7.200 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.201 7.793
60 0.377 0.217 7.215 7.809
61 0.377 0.218 7.199 7.794
62 0.381 0.220 7.219 7.820
63 0.376 0.216 7.202 7.794
64 0.376 0.217 7.201 7.795
65 1.139 0.614 0.343 2.096
66 1.124 0.606 0.331 2.061
67 1.181 0.674 0.360 2.214
68 1.172 0.626 0.349 2.146
69 0.148 0.638 0.000 0.787
70 0.148 0.639 0.000 0.787
71 0.155 0.624 0.000 0.779
72 0.155 0.623 0.000 0.779
73 0.522 0.696 0.117 1.334
--------------------------------------------------
tot 29.44 21.38 462.36 513.18
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): 5896.709
User time (sec): 4845.641
System time (sec): 1051.068
Elapsed time (sec): 5899.969
Maximum memory used (kb): 211672.
Average memory used (kb): N/A
Minor page faults: 543306
Major page faults: 7
Voluntary context switches: 3111