./iterations/neb0_image02_iter45_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 09:19:39
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 10 2.77 2 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 26 2.80 23 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- 5 2.77 1 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 12 2.77 6 2.77 4 2.77 11 2.77 10 2.77 28 2.79 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 12 2.77 16 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 2.78 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 2.78 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 18 2.77 26 2.77 23 2.77
25 2.77 1 2.80 3 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- 23 2.77 39 2.77 38 2.77 30 2.77 19 2.77 17 2.77 22 2.77 37 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 2.75 20 2.76 46 2.77 23 2.77 22 2.77 35 2.77 18 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 26 2.77 28 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 2.77
32 2.78 12 2.79 10 2.79 9 2.79
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 2.77 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 21 2.77 37 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 2.73 22 2.76 37 2.77 35 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 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 33 2.77 53 2.77 36 2.78 40 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 34 2.77 22 2.77 39 2.77 33 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 17 2.77 44 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- 40 2.77 42 2.77 30 2.77 33 2.77 39 2.77 38 2.77 21 2.77 31 2.77
48 2.78 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 37 2.77 40 2.77 36 2.77 45 2.77
41 2.77 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.158- 45 2.76 22 2.76 46 2.77 21 2.77 35 2.77 23 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- 18 2.76 36 2.76 43 2.77 25 2.77 19 2.77 42 2.77 62 2.77 38 2.77
44 2.78 45 2.79 60 2.79 64 2.81
42 0.580 0.328 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 2.75 46 2.76 29 2.76 48 2.77 36 2.77 18 2.77 42 2.77 35 2.77
41 2.78 60 2.78 58 2.81 59 2.81
45 0.328 0.831 0.157- 23 2.76 19 2.76 39 2.76 46 2.76 26 2.76 47 2.77 43 2.77 62 2.77
38 2.77 41 2.79 63 2.81 61 2.82
46 0.079 0.080 0.158- 44 2.76 45 2.76 47 2.77 24 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 46 2.77 28 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 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.412 0.235- 33 2.73 65 2.75 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 0.412 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 2.75 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 50 2.78 49 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.666 0.234- 68 2.73 47 2.75 63 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 51 2.77 54 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 37 2.80 38 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 2.75 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.81
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 42 2.80 49 2.80
62 2.81
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 2.82
62 0.413 0.666 0.235- 66 2.43 61 2.73 64 2.74 63 2.76 45 2.77 41 2.77 53 2.79 60 2.81
43 2.81 49 2.82
63 0.162 0.913 0.237- 53 2.75 57 2.75 59 2.76 62 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 36 2.81 41 2.81
38 2.81
65 0.537 0.391 0.318- 69 0.99 66 1.56 49 2.75
66 0.446 0.552 0.309- 69 1.02 65 1.56 62 2.43
67 0.255 0.490 0.324- 70 0.97 68 1.54
68 0.107 0.619 0.322- 70 0.98 67 1.54 53 2.73
69 0.438 0.465 0.313- 65 0.99 66 1.02
70 0.157 0.517 0.320- 67 0.97 68 0.98
71 0.587 0.412 0.388-
72 0.325 0.539 0.402-
73 0.460 0.417 0.403-
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)
0.661434710 0.663463450 0.000699500
0.411581480 0.913381110 0.000461580
0.411679170 0.663547820 0.000769660
0.161534380 0.913470160 0.000649750
0.911702310 0.413251650 0.000780780
0.911818310 0.163269150 0.000911030
0.661698770 0.413389620 0.000725160
0.161685670 0.163598720 0.000776730
0.911529780 0.913444050 0.000775210
0.911334530 0.663418720 0.000651110
0.661567210 0.913287450 0.000653390
0.161540550 0.663517900 0.000675460
0.661772540 0.163126960 0.000812310
0.411761740 0.413241370 0.000668900
0.411526870 0.163242460 0.000867520
0.161611960 0.413182210 0.000797920
0.745015090 0.746334900 0.079678690
0.745139980 0.496392480 0.079703560
0.495220710 0.746525750 0.079759360
0.995335400 0.496258870 0.079754370
0.495177180 0.996365740 0.079718770
0.245617660 0.246887080 0.080265090
0.245328050 0.996691640 0.079529750
0.995860370 0.246682730 0.079988380
0.495406650 0.496179840 0.079616900
0.245244970 0.746423700 0.079513770
0.245380400 0.496224190 0.079536520
0.995073440 0.746200730 0.079513850
0.745229140 0.246415460 0.079752240
0.744867810 0.996567080 0.079831390
0.494968660 0.246541410 0.079830280
0.995152380 0.996565620 0.079800770
0.329097790 0.329810690 0.157916180
0.078488750 0.579457670 0.156875520
0.079356820 0.329485920 0.158055110
0.828361390 0.578968210 0.157267170
0.578532360 0.079512800 0.157678140
0.578712470 0.829404540 0.157438570
0.328748580 0.079211200 0.157537970
0.828397300 0.830118970 0.157182490
0.579256030 0.578860700 0.157369390
0.579887140 0.328464600 0.157182210
0.329221860 0.579917260 0.156636370
0.829753110 0.328575180 0.157292960
0.327962830 0.830591700 0.157005760
0.078808040 0.079756130 0.157555420
0.077944100 0.830791340 0.156955810
0.828788050 0.079647230 0.157609010
0.412042370 0.412028320 0.234592640
0.412493760 0.160451500 0.236925030
0.159209480 0.413772630 0.236746060
0.663137210 0.161220220 0.236975730
0.161131290 0.665919140 0.234276960
0.911714290 0.912886040 0.236858230
0.909617000 0.664019700 0.235548500
0.661892750 0.912371700 0.236777920
0.162338320 0.161639430 0.236950750
0.911577140 0.412280620 0.236859670
0.912604330 0.161932410 0.236881290
0.665079180 0.411753340 0.235968440
0.412302320 0.912704120 0.236787430
0.413104080 0.666019820 0.235433340
0.162194900 0.913280330 0.236750800
0.662337240 0.662357750 0.236861390
0.536768830 0.391335170 0.318212680
0.446117420 0.551698260 0.309478560
0.254639610 0.489813710 0.323913310
0.107386410 0.619221650 0.322256610
0.438324950 0.464836030 0.313366570
0.156823990 0.517057830 0.320473050
0.587211270 0.412159190 0.387562770
0.325044300 0.539220620 0.401788980
0.459957250 0.416675740 0.402506860
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)
0.66143471 0.66346345 0.00069950
0.41158148 0.91338111 0.00046158
0.41167917 0.66354782 0.00076966
0.16153438 0.91347016 0.00064975
0.91170231 0.41325165 0.00078078
0.91181831 0.16326915 0.00091103
0.66169877 0.41338962 0.00072516
0.16168567 0.16359872 0.00077673
0.91152978 0.91344405 0.00077521
0.91133453 0.66341872 0.00065111
0.66156721 0.91328745 0.00065339
0.16154055 0.66351790 0.00067546
0.66177254 0.16312696 0.00081231
0.41176174 0.41324137 0.00066890
0.41152687 0.16324246 0.00086752
0.16161196 0.41318221 0.00079792
0.74501509 0.74633490 0.07967869
0.74513998 0.49639248 0.07970356
0.49522071 0.74652575 0.07975936
0.99533540 0.49625887 0.07975437
0.49517718 0.99636574 0.07971877
0.24561766 0.24688708 0.08026509
0.24532805 0.99669164 0.07952975
0.99586037 0.24668273 0.07998838
0.49540665 0.49617984 0.07961690
0.24524497 0.74642370 0.07951377
0.24538040 0.49622419 0.07953652
0.99507344 0.74620073 0.07951385
0.74522914 0.24641546 0.07975224
0.74486781 0.99656708 0.07983139
0.49496866 0.24654141 0.07983028
0.99515238 0.99656562 0.07980077
0.32909779 0.32981069 0.15791618
0.07848875 0.57945767 0.15687552
0.07935682 0.32948592 0.15805511
0.82836139 0.57896821 0.15726717
0.57853236 0.07951280 0.15767814
0.57871247 0.82940454 0.15743857
0.32874858 0.07921120 0.15753797
0.82839730 0.83011897 0.15718249
0.57925603 0.57886070 0.15736939
0.57988714 0.32846460 0.15718221
0.32922186 0.57991726 0.15663637
0.82975311 0.32857518 0.15729296
0.32796283 0.83059170 0.15700576
0.07880804 0.07975613 0.15755542
0.07794410 0.83079134 0.15695581
0.82878805 0.07964723 0.15760901
0.41204237 0.41202832 0.23459264
0.41249376 0.16045150 0.23692503
0.15920948 0.41377263 0.23674606
0.66313721 0.16122022 0.23697573
0.16113129 0.66591914 0.23427696
0.91171429 0.91288604 0.23685823
0.90961700 0.66401970 0.23554850
0.66189275 0.91237170 0.23677792
0.16233832 0.16163943 0.23695075
0.91157714 0.41228062 0.23685967
0.91260433 0.16193241 0.23688129
0.66507918 0.41175334 0.23596844
0.41230232 0.91270412 0.23678743
0.41310408 0.66601982 0.23543334
0.16219490 0.91328033 0.23675080
0.66233724 0.66235775 0.23686139
0.53676883 0.39133517 0.31821268
0.44611742 0.55169826 0.30947856
0.25463961 0.48981371 0.32391331
0.10738641 0.61922165 0.32225661
0.43832495 0.46483603 0.31336657
0.15682399 0.51705783 0.32047305
0.58721127 0.41215919 0.38756277
0.32504430 0.53922062 0.40178898
0.45995725 0.41667574 0.40250686
position of ions in cartesian coordinates (Angst):
11.01113606 6.37026857 0.02032216
9.62644437 8.76986212 0.01341001
8.24258925 6.37107865 0.02236048
6.85469100 8.77071714 0.01887680
12.39879128 3.96785083 0.02268354
11.01431203 1.56763471 0.02646762
9.62779205 3.96917555 0.02106765
2.69949396 1.57079909 0.02256588
15.16966971 8.77046644 0.02252172
13.78150223 6.36983909 0.01891632
12.39749178 8.76896284 0.01898256
5.46916170 6.37079138 0.01962374
8.24129154 1.56626947 0.02359956
6.85594356 3.96775212 0.01943316
5.46748327 1.56737845 0.02520355
4.08223019 3.96718410 0.02318150
12.39717700 7.16596183 2.31485809
11.01301849 4.76613054 2.31558062
9.62878984 7.16779428 2.31720174
13.78616925 4.76484768 2.31705677
11.01328257 9.56664208 2.31602251
4.09174429 2.37049532 2.33189442
8.24503704 9.56977122 2.31053102
12.40847684 2.36853325 2.32385533
8.24307146 4.76408887 2.31306294
6.85676828 7.16681444 2.31006676
5.47130146 4.76451470 2.31072770
15.16880498 7.16467359 2.31006909
9.62827204 2.36596705 2.31699489
13.78269355 9.56857525 2.31929439
6.85435750 2.36717636 2.31926214
16.55756527 9.56856123 2.31840480
5.47696292 3.16668940 4.58784584
4.08239113 5.56368400 4.55761215
2.70630959 3.16357111 4.59188209
12.39344026 5.55898444 4.56899053
6.85490518 0.76344506 4.58093020
11.01388895 7.96355801 4.57397011
4.08390567 0.76054923 4.57685792
13.78607992 7.97041764 4.56653037
9.63103825 5.55795217 4.57196027
8.24997720 3.15376487 4.56652224
6.86479158 5.56809677 4.55066427
11.02082903 3.15482660 4.56973979
8.24043391 7.97495657 4.56139594
1.31586087 0.76578140 4.57736489
5.46960813 7.97687342 4.55994477
9.63021002 0.76473579 4.57892181
6.85233039 3.95610498 6.81548190
5.46273154 1.54058094 6.88324345
4.05886710 3.97285303 6.87804394
8.24585158 1.54796184 6.88471641
5.47793543 6.39384697 6.80631064
15.16862206 8.76510869 6.88130275
13.76579165 6.37560943 6.84325194
12.39602459 8.76017023 6.87896955
2.69586860 1.55198690 6.88399068
12.39202068 3.95852745 6.88134459
11.01561640 1.55479995 6.88197270
9.65619968 3.95346475 6.85545221
9.63068339 8.76336198 6.87924584
8.27209049 6.39481365 6.83990626
6.86096181 8.76889448 6.87818165
11.01501293 6.35965215 6.88139456
8.12044866 3.75741894 9.24484571
8.00437028 5.29715101 8.99109846
5.53842122 4.70296424 9.41046276
4.62320619 5.94547931 9.36233163
7.43645958 4.46314014 9.10405453
4.60497569 4.96454966 9.31051491
8.79513581 3.95736153 11.25963306
6.59287563 5.17734650 11.67293876
7.40932058 4.00072735 11.69379491
--------------------------------------------------------------------------------------------------------
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 4637 (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) : 0.4225927E+04 (-0.2538582E+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] -14407.258285
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 = 1353.65741588
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403423.01974773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76489680
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00089118
eigenvalues EBANDS = 2468.44360847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.92709366 eV
energy without entropy = 4225.92798485 energy(sigma->0) = 4225.92739072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4329751E+04 (-0.3924009E+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] -14407.258285
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 = 1353.65741588
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403423.01974773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76489680
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00279205
eigenvalues EBANDS = -1861.31124945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.82408103 eV
energy without entropy = -103.82687308 energy(sigma->0) = -103.82501171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3229408E+03 (-0.3016629E+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] -14407.258285
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 = 1353.65741588
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403423.01974773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76489680
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01095049
eigenvalues EBANDS = -2184.26024284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.76491599 eV
energy without entropy = -426.77586647 energy(sigma->0) = -426.76856615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8544275E+01 (-0.8444389E+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] -14407.258285
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 = 1353.65741588
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403423.01974773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76489680
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01302916
eigenvalues EBANDS = -2192.80659650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.30919096 eV
energy without entropy = -435.32222013 energy(sigma->0) = -435.31353402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.2903909E+00 (-0.2896464E+00)
number of electron 674.0000009 magnetization 69.8790002
augmentation part 188.3553121 magnetization 53.5787873
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14407.258285
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) = 0.10003E+02 rms(broyden)= 0.10003E+02
rms(prec ) = 0.10078E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741588
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403423.01974773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76489680
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01312605
eigenvalues EBANDS = -2193.09708426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.59958184 eV
energy without entropy = -435.61270789 energy(sigma->0) = -435.60395719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4676038E+02 (-0.1102831E+02)
number of electron 674.0000009 magnetization 67.1185703
augmentation part 199.3552101 magnetization 50.3796938
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.792409 electrons x Angstroem
Tr[quadrupol] -14393.735605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018369 eV
added-field ion interaction 6.648417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72658E+01 rms(broyden)= 0.72652E+01
rms(prec ) = 0.77735E+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 = 1360.28231877
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402583.09800179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94022337
PAW double counting = 52116.40339069 -50408.33164498
entropy T*S EENTRO = 0.01674278
eigenvalues EBANDS = -2907.28212321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.83920664 eV
energy without entropy = -388.85594942 energy(sigma->0) = -388.84478757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11298
total energy-change (2. order) :-0.4029514E+03 (-0.4300848E+02)
number of electron 674.0000008 magnetization 65.5849932
augmentation part 182.2364261 magnetization 46.1991994
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.399219 electrons x Angstroem
Tr[quadrupol] -14411.945549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.197987 eV
added-field ion interaction -130.061433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14707E+02 rms(broyden)= 0.14706E+02
rms(prec ) = 0.19681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
1.0704 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1222.39285175
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403408.51201948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24860952
PAW double counting = 56114.11830886 -54439.44183227
entropy T*S EENTRO = -0.00491119
eigenvalues EBANDS = -2305.82147939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.79058448 eV
energy without entropy = -791.78567329 energy(sigma->0) = -791.78894742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10020
total energy-change (2. order) : 0.2939333E+03 (-0.1110362E+02)
number of electron 674.0000009 magnetization 62.7914784
augmentation part 195.8385705 magnetization 50.6283789
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.049536 electrons x Angstroem
Tr[quadrupol] -14411.282489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.122888 eV
added-field ion interaction 60.001010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91173E+01 rms(broyden)= 0.91169E+01
rms(prec ) = 0.10277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
1.4037 0.3236 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.53039275
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403181.01872604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.92166971
PAW double counting = 58099.72640817 -56449.58784544
entropy T*S EENTRO = -0.01338445
eigenvalues EBANDS = -2405.64567818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.85727575 eV
energy without entropy = -497.84389130 energy(sigma->0) = -497.85281427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.7739417E+02 (-0.6752971E+01)
number of electron 674.0000009 magnetization 60.1284715
augmentation part 199.7936574 magnetization 49.4039308
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.627764 electrons x Angstroem
Tr[quadrupol] -14391.169631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011529 eV
added-field ion interaction -12.759038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58708E+01 rms(broyden)= 0.58703E+01
rms(prec ) = 0.79453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
1.7095 0.6468 0.3815 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.88170343
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402565.52769154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.98381505
PAW double counting = 60845.20416228 -59224.42647347
entropy T*S EENTRO = -0.02073841
eigenvalues EBANDS = -2846.78777002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.46310496 eV
energy without entropy = -420.44236654 energy(sigma->0) = -420.45619215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) : 0.4533353E+02 (-0.3841616E+01)
number of electron 674.0000009 magnetization 58.1143364
augmentation part 200.3436072 magnetization 42.3988916
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.580133 electrons x Angstroem
Tr[quadrupol] -14412.123922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.073044 eV
added-field ion interaction -50.973541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31544E+01 rms(broyden)= 0.31543E+01
rms(prec ) = 0.42695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
1.8849 0.6020 0.6020 0.3736 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.60568532
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403077.48755078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28327206
PAW double counting = 61314.26068729 -59687.20436631
entropy T*S EENTRO = 0.01122247
eigenvalues EBANDS = -2260.82840844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.12957067 eV
energy without entropy = -375.14079314 energy(sigma->0) = -375.13331150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10383
total energy-change (2. order) :-0.1608202E+02 (-0.2039983E+01)
number of electron 674.0000010 magnetization 56.4815328
augmentation part 200.4759233 magnetization 40.9336161
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.340961 electrons x Angstroem
Tr[quadrupol] -14418.784354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003401 eV
added-field ion interaction 13.033641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45437E+01 rms(broyden)= 0.45431E+01
rms(prec ) = 0.60089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
2.1716 0.7009 0.4588 0.4588 0.1266 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.68251084
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403178.97825256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36382815
PAW double counting = 61940.70154308 -60317.35514817
entropy T*S EENTRO = -0.01817863
eigenvalues EBANDS = -2234.83778558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.21159515 eV
energy without entropy = -391.19341652 energy(sigma->0) = -391.20553561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9943
total energy-change (2. order) : 0.1429280E+02 (-0.5796248E+00)
number of electron 674.0000010 magnetization 55.6705153
augmentation part 200.6821445 magnetization 40.3731092
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.519272 electrons x Angstroem
Tr[quadrupol] -14413.368757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007888 eV
added-field ion interaction 18.300529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28584E+01 rms(broyden)= 0.28583E+01
rms(prec ) = 0.36100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
2.0213 0.6408 0.6408 0.4493 0.4493 0.1263 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.94491106
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403073.71948522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62150097
PAW double counting = 62614.83431768 -60999.20827179
entropy T*S EENTRO = -0.00371012
eigenvalues EBANDS = -2322.61794746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.91879717 eV
energy without entropy = -376.91508705 energy(sigma->0) = -376.91756046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) : 0.2674734E+01 (-0.2857859E+00)
number of electron 674.0000010 magnetization 54.8077728
augmentation part 201.1909338 magnetization 38.9247360
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.618103 electrons x Angstroem
Tr[quadrupol] -14408.000037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011177 eV
added-field ion interaction 16.251043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21425E+01 rms(broyden)= 0.21425E+01
rms(prec ) = 0.27634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
2.0623 0.6123 0.6123 0.5780 0.1264 0.3824 0.3824 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.89213739
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402949.55499185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35844557
PAW double counting = 62274.27279147 -60655.53796595
entropy T*S EENTRO = 0.00257586
eigenvalues EBANDS = -2444.90694318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.24406296 eV
energy without entropy = -374.24663882 energy(sigma->0) = -374.24492158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) :-0.2951455E+00 (-0.1445449E+00)
number of electron 674.0000010 magnetization 53.0968687
augmentation part 201.1511921 magnetization 37.5177291
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.595614 electrons x Angstroem
Tr[quadrupol] -14405.183726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010378 eV
added-field ion interaction 20.991005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13753E+01 rms(broyden)= 0.13753E+01
rms(prec ) = 0.15375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
2.1320 0.7668 0.7668 0.6214 0.3999 0.3999 0.1264 0.2735 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.63289712
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402891.73731597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.76400525
PAW double counting = 62351.65364347 -60733.46362796
entropy T*S EENTRO = -0.01179456
eigenvalues EBANDS = -2504.60690352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.53920845 eV
energy without entropy = -374.52741389 energy(sigma->0) = -374.53527693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.4537147E+01 (-0.1241751E+00)
number of electron 674.0000009 magnetization 51.0795524
augmentation part 201.1127165 magnetization 35.9187776
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.558521 electrons x Angstroem
Tr[quadrupol] -14401.919533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009126 eV
added-field ion interaction 16.350929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15048E+01 rms(broyden)= 0.15047E+01
rms(prec ) = 0.17759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
2.0622 0.8063 0.8063 0.6731 0.6731 0.4065 0.4065 0.1264 0.2478 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.99407413
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402849.86108292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28811529
PAW double counting = 62585.23878760 -60968.76845783
entropy T*S EENTRO = -0.01661177
eigenvalues EBANDS = -2541.18106778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.07635556 eV
energy without entropy = -379.05974379 energy(sigma->0) = -379.07081830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10598
total energy-change (2. order) :-0.3205685E+01 (-0.1388758E+00)
number of electron 674.0000009 magnetization 49.1282400
augmentation part 200.6570414 magnetization 33.6940896
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.381106 electrons x Angstroem
Tr[quadrupol] -14403.995317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004249 eV
added-field ion interaction 7.745812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13200E+01 rms(broyden)= 0.13200E+01
rms(prec ) = 0.15860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6600
1.9330 1.0665 1.0665 0.7179 0.7179 0.3804 0.3804 0.4038 0.1264 0.2755
0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.39383391
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402926.50448603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.45487292
PAW double counting = 62538.17802980 -60919.11977280
entropy T*S EENTRO = -0.00751190
eigenvalues EBANDS = -2459.90689396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28204035 eV
energy without entropy = -382.27452845 energy(sigma->0) = -382.27953638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10869
total energy-change (2. order) :-0.3403716E+01 (-0.1487946E+00)
number of electron 674.0000009 magnetization 45.9420820
augmentation part 200.2793013 magnetization 30.7501801
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.198257 electrons x Angstroem
Tr[quadrupol] -14406.680304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001150 eV
added-field ion interaction 3.437975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95915E+00 rms(broyden)= 0.95912E+00
rms(prec ) = 0.11059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
1.8282 1.8282 1.1489 0.6926 0.6926 0.6606 0.3750 0.3750 0.1264 0.2735
0.2318 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08909577
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403004.48258973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87413382
PAW double counting = 62443.19516646 -60821.82651366
entropy T*S EENTRO = -0.00581119
eigenvalues EBANDS = -2380.75912542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.68575623 eV
energy without entropy = -385.67994504 energy(sigma->0) = -385.68381917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11148
total energy-change (2. order) :-0.5130915E+01 (-0.1524313E+00)
number of electron 674.0000009 magnetization 43.6489823
augmentation part 200.1428955 magnetization 29.0750459
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.059125 electrons x Angstroem
Tr[quadrupol] -14408.403479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 2.612919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73609E+00 rms(broyden)= 0.73608E+00
rms(prec ) = 0.86479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
2.0165 2.0165 1.1308 0.6878 0.6878 0.6933 0.3929 0.3929 0.4024 0.1264
0.2567 0.2485 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26508767
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403050.87396786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.17270546
PAW double counting = 62416.27514317 -60794.49171210
entropy T*S EENTRO = -0.00523275
eigenvalues EBANDS = -2335.38858233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.81667102 eV
energy without entropy = -390.81143827 energy(sigma->0) = -390.81492677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.3162396E+01 (-0.7602625E-01)
number of electron 674.0000009 magnetization 40.7926422
augmentation part 200.2285426 magnetization 26.9385772
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.060954 electrons x Angstroem
Tr[quadrupol] -14408.045867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 3.057489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76343E+00 rms(broyden)= 0.76342E+00
rms(prec ) = 0.94462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
2.1903 2.1903 0.9470 0.9470 0.7426 0.7426 0.5970 0.3892 0.3892 0.1264
0.3263 0.2672 0.2299 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.70965123
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403039.16876359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.93089007
PAW double counting = 62395.86566756 -60774.54760793
entropy T*S EENTRO = -0.00974323
eigenvalues EBANDS = -2347.98904907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.97906724 eV
energy without entropy = -393.96932401 energy(sigma->0) = -393.97581950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.3540562E+01 (-0.1206957E+00)
number of electron 674.0000009 magnetization 39.0796201
augmentation part 200.3503078 magnetization 26.4572251
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.117923 electrons x Angstroem
Tr[quadrupol] -14407.552808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 6.266913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79341E+00 rms(broyden)= 0.79341E+00
rms(prec ) = 0.95845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
2.2197 2.2197 1.0162 1.0162 0.7611 0.7611 0.4993 0.4993 0.3810 0.3810
0.1264 0.2811 0.2508 0.2323 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.91877702
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403015.70199173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.51369240
PAW double counting = 62287.60610674 -60666.13164485
entropy T*S EENTRO = -0.01607471
eigenvalues EBANDS = -2375.93838153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.51962893 eV
energy without entropy = -397.50355422 energy(sigma->0) = -397.51427070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10796
total energy-change (2. order) :-0.1555121E+01 (-0.4499646E-01)
number of electron 674.0000009 magnetization 36.7694612
augmentation part 200.3780132 magnetization 24.8555727
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.147609 electrons x Angstroem
Tr[quadrupol] -14407.494584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000637 eV
added-field ion interaction 8.285009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76449E+00 rms(broyden)= 0.76448E+00
rms(prec ) = 0.91964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7438
2.4354 2.1192 1.2225 1.2225 0.7150 0.7150 0.6725 0.6725 0.3829 0.3829
0.1264 0.3255 0.2615 0.2447 0.1863 0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.93664251
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403008.73564231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.49857038
PAW double counting = 62235.70720177 -60614.10448423
entropy T*S EENTRO = -0.02024865
eigenvalues EBANDS = -2385.58667722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.07475003 eV
energy without entropy = -399.05450138 energy(sigma->0) = -399.06800048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.2062874E+01 (-0.5830871E-01)
number of electron 674.0000009 magnetization 32.4238448
augmentation part 200.3445845 magnetization 21.4070391
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.161770 electrons x Angstroem
Tr[quadrupol] -14407.679824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000766 eV
added-field ion interaction 9.079798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76177E+00 rms(broyden)= 0.76177E+00
rms(prec ) = 0.91543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8305
3.4113 2.2722 1.4823 1.4823 0.7104 0.7104 0.7037 0.7037 0.5507 0.3853
0.3853 0.1264 0.3084 0.2645 0.2334 0.1865 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.73130370
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403010.95955852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.07634804
PAW double counting = 62191.58259046 -60569.86447707
entropy T*S EENTRO = -0.01600336
eigenvalues EBANDS = -2384.91771469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.13762373 eV
energy without entropy = -401.12162037 energy(sigma->0) = -401.13228928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12455
total energy-change (2. order) :-0.3156378E+01 (-0.1368606E+00)
number of electron 674.0000009 magnetization 28.2248056
augmentation part 200.2168228 magnetization 19.0665049
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.107712 electrons x Angstroem
Tr[quadrupol] -14408.733459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction 5.402886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70239E+00 rms(broyden)= 0.70238E+00
rms(prec ) = 0.81342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8735
4.3165 2.3954 1.5515 1.5515 0.7202 0.7202 0.7186 0.7186 0.6411 0.3835
0.3835 0.1264 0.3415 0.2726 0.2673 0.2332 0.1864 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.05481745
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403032.30562210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.86861601
PAW double counting = 62088.07881101 -60465.79338585
entropy T*S EENTRO = -0.02138182
eigenvalues EBANDS = -2361.40574405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.29400162 eV
energy without entropy = -404.27261980 energy(sigma->0) = -404.28687434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12279
total energy-change (2. order) :-0.2777008E+01 (-0.9716665E-01)
number of electron 674.0000009 magnetization 26.3960348
augmentation part 200.1190337 magnetization 18.9031337
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.006024 electrons x Angstroem
Tr[quadrupol] -14410.322569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.284207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54546E+00 rms(broyden)= 0.54545E+00
rms(prec ) = 0.58601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8635
4.6281 2.4159 1.5861 1.5861 0.7241 0.7241 0.7345 0.7345 0.5927 0.3818
0.3818 0.1264 0.3273 0.2905 0.2905 0.2625 0.2330 0.1865 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36806250
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403058.75596095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.69116774
PAW double counting = 61971.12793979 -60348.17214490
entropy T*S EENTRO = -0.02504204
eigenvalues EBANDS = -2330.53491930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.07100945 eV
energy without entropy = -407.04596741 energy(sigma->0) = -407.06266210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.1754827E+01 (-0.2020900E-01)
number of electron 674.0000009 magnetization 25.3044962
augmentation part 200.0778002 magnetization 18.6126851
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.066761 electrons x Angstroem
Tr[quadrupol] -14411.086335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -2.950409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48658E+00 rms(broyden)= 0.48657E+00
rms(prec ) = 0.50467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8396
4.7091 2.4250 1.6073 1.6073 0.7256 0.7256 0.7342 0.7342 0.5670 0.3838
0.3838 0.3356 0.3356 0.1264 0.3190 0.2627 0.2335 0.2084 0.1866 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70173176
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403070.36489609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16699669
PAW double counting = 61929.53782982 -60306.37156755
entropy T*S EENTRO = -0.02776304
eigenvalues EBANDS = -2316.69805620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82583688 eV
energy without entropy = -408.79807384 energy(sigma->0) = -408.81658253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.9303763E+00 (-0.6623298E-02)
number of electron 674.0000009 magnetization 24.9479893
augmentation part 200.0581929 magnetization 18.8138214
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.132230 electrons x Angstroem
Tr[quadrupol] -14411.458728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000512 eV
added-field ion interaction -10.972499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49088E+00 rms(broyden)= 0.49088E+00
rms(prec ) = 0.50954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8246
4.6686 2.3753 1.5795 1.5795 0.5263 0.7250 0.7250 0.7390 0.7390 0.5292
0.3829 0.3829 0.4287 0.4287 0.1264 0.3093 0.2636 0.2332 0.2021 0.1865
0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.67926049
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403077.46832524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35031702
PAW double counting = 61914.37704595 -60291.15425310
entropy T*S EENTRO = -0.02873531
eigenvalues EBANDS = -2301.74141071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75621319 eV
energy without entropy = -409.72747788 energy(sigma->0) = -409.74663476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10699
total energy-change (2. order) :-0.1794956E+00 (-0.1510965E-02)
number of electron 674.0000009 magnetization 26.9334515
augmentation part 200.0525838 magnetization 20.9871177
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.143284 electrons x Angstroem
Tr[quadrupol] -14411.616473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000601 eV
added-field ion interaction -9.324754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48926E+00 rms(broyden)= 0.48925E+00
rms(prec ) = 0.50594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8800
4.6839 2.2336 2.2026 1.5129 1.5129 0.7261 0.7261 0.7252 0.7252 0.6840
0.6840 0.3845 0.3845 0.4247 0.1264 0.3135 0.2618 0.2618 0.2331 0.1864
0.1969 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.32691666
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403079.53794997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.19652510
PAW double counting = 61909.29560820 -60286.05324274
entropy T*S EENTRO = -0.02853719
eigenvalues EBANDS = -2301.36491655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93570877 eV
energy without entropy = -409.90717158 energy(sigma->0) = -409.92619637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) : 0.7618513E+00 (-0.8131589E-02)
number of electron 674.0000009 magnetization 30.5808804
augmentation part 200.0809716 magnetization 23.5381390
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.072773 electrons x Angstroem
Tr[quadrupol] -14411.016031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -3.867454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48457E+00 rms(broyden)= 0.48457E+00
rms(prec ) = 0.50806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9757
5.0132 4.1176 2.2158 1.4590 1.4590 0.9533 0.9533 0.7243 0.7243 0.6801
0.6801 0.6148 0.3839 0.3839 0.3511 0.1264 0.2972 0.2661 0.2509 0.2332
0.1865 0.1972 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78466212
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403069.79687828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87282549
PAW double counting = 61946.16766914 -60323.15848230
entropy T*S EENTRO = -0.02658464
eigenvalues EBANDS = -2316.24695670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17385745 eV
energy without entropy = -409.14727282 energy(sigma->0) = -409.16499591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14239
total energy-change (2. order) : 0.2542514E+00 (-0.1886982E-01)
number of electron 674.0000009 magnetization 33.1331032
augmentation part 200.1232412 magnetization 24.0876666
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.004301 electrons x Angstroem
Tr[quadrupol] -14410.289627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.202926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47085E+00 rms(broyden)= 0.47084E+00
rms(prec ) = 0.47945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
5.2184 4.9468 2.2696 1.4449 1.4449 1.0312 1.0312 0.7228 0.7228 0.6835
0.6835 0.6026 0.3838 0.3838 0.3518 0.1264 0.2867 0.2806 0.2512 0.2512
0.2322 0.1865 0.1970 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85519594
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403061.78034895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44119847
PAW double counting = 61969.22393641 -60346.32578121
entropy T*S EENTRO = -0.01044845
eigenvalues EBANDS = -2328.55324598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.91960604 eV
energy without entropy = -408.90915759 energy(sigma->0) = -408.91612322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12591
total energy-change (2. order) :-0.3733030E+00 (-0.7463829E-02)
number of electron 674.0000009 magnetization 30.8849613
augmentation part 200.1221809 magnetization 21.0473285
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.050356 electrons x Angstroem
Tr[quadrupol] -14409.737950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 2.225424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52846E+00 rms(broyden)= 0.52845E+00
rms(prec ) = 0.54524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9264
5.1835 3.9280 2.2307 1.4595 1.4595 1.0015 1.0015 0.7234 0.7234 0.6761
0.6761 0.6347 0.3401 0.3838 0.3838 0.3555 0.1264 0.2878 0.2878 0.2555
0.2555 0.2328 0.1865 0.1971 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87762063
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403054.94475199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37518034
PAW double counting = 61972.81410361 -60349.86047297
entropy T*S EENTRO = -0.01118759
eigenvalues EBANDS = -2337.77328878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29290902 eV
energy without entropy = -409.28172143 energy(sigma->0) = -409.28917982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.7696580E+00 (-0.3571148E-02)
number of electron 674.0000009 magnetization 18.9465309
augmentation part 200.1080731 magnetization 9.7619187
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.007253 electrons x Angstroem
Tr[quadrupol] -14410.465098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.320546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48985E+00 rms(broyden)= 0.48985E+00
rms(prec ) = 0.50912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
7.1096 2.0134 2.0134 2.1527 1.5524 1.5524 1.0548 1.0548 0.7229 0.7229
0.6809 0.6809 0.6258 0.3839 0.3839 0.4704 0.1264 0.3495 0.3028 0.2611
0.2591 0.2330 0.1865 0.1970 0.2094 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33172368
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403065.45590168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51504045
PAW double counting = 61956.36067550 -60333.33655409
entropy T*S EENTRO = -0.00975551
eigenvalues EBANDS = -2324.69768307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06256700 eV
energy without entropy = -410.05281148 energy(sigma->0) = -410.05931516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16470
total energy-change (2. order) :-0.2010445E+01 (-0.1488752E+00)
number of electron 674.0000009 magnetization 15.0742855
augmentation part 199.8517462 magnetization 10.8684814
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.367379 electrons x Angstroem
Tr[quadrupol] -14415.275278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003948 eV
added-field ion interaction -14.043509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64354E+00 rms(broyden)= 0.64330E+00
rms(prec ) = 0.70607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
7.7794 2.2357 2.2357 2.1775 1.6129 1.6129 1.0347 1.0347 0.7229 0.7229
0.6803 0.6803 0.6222 0.4871 0.3839 0.3839 0.3508 0.1264 0.3039 0.2622
0.2622 0.2328 0.2246 0.1865 0.1971 0.1700 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.60481385
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403131.15153207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75760801
PAW double counting = 61844.29146256 -60220.78416636
entropy T*S EENTRO = -0.02288713
eigenvalues EBANDS = -2245.99819882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07301226 eV
energy without entropy = -412.05012513 energy(sigma->0) = -412.06538321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13042
total energy-change (2. order) :-0.6254973E+00 (-0.1349541E-01)
number of electron 674.0000009 magnetization 15.2600772
augmentation part 199.7299890 magnetization 12.2917006
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.472174 electrons x Angstroem
Tr[quadrupol] -14416.314717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006522 eV
added-field ion interaction -18.049423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61344E+00 rms(broyden)= 0.61325E+00
rms(prec ) = 0.66008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9659
7.8005 2.1616 2.1616 2.1658 1.6119 1.6119 1.0538 1.0538 0.7229 0.7229
0.6933 0.6933 0.5925 0.5161 0.3839 0.3839 0.1847 0.1264 0.3513 0.3058
0.2681 0.2681 0.2332 0.2413 0.1971 0.1865 0.1696 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.59632539
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403136.81612867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18686021
PAW double counting = 61807.91614716 -60184.21809252
entropy T*S EENTRO = -0.01300174
eigenvalues EBANDS = -2236.58050713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69850957 eV
energy without entropy = -412.68550784 energy(sigma->0) = -412.69417566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) :-0.3606558E+00 (-0.6094935E-03)
number of electron 674.0000009 magnetization 2.7613903
augmentation part 199.5941952 magnetization -0.5358549
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.481646 electrons x Angstroem
Tr[quadrupol] -14416.418395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006787 eV
added-field ion interaction -18.411509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71755E+00 rms(broyden)= 0.71735E+00
rms(prec ) = 0.77511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
11.8637 2.5235 2.5235 2.1071 1.6772 1.6772 1.0923 1.0923 0.7225 0.7225
0.6031 0.6031 0.5690 0.5690 0.3839 0.3839 0.3735 0.3735 0.1264 0.3217
0.3070 0.2559 0.2559 0.2324 0.1865 0.1966 0.2046 0.1691 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.23397509
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403140.79420023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85037578
PAW double counting = 61810.40335806 -60186.71714666
entropy T*S EENTRO = -0.00818416
eigenvalues EBANDS = -2232.25723095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.05916536 eV
energy without entropy = -413.05098119 energy(sigma->0) = -413.05643730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16549
total energy-change (2. order) :-0.4055369E+00 (-0.6008423E-01)
number of electron 674.0000009 magnetization 2.3071744
augmentation part 199.6406256 magnetization 1.1710515
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.700687 electrons x Angstroem
Tr[quadrupol] -14418.735697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014363 eV
added-field ion interaction -43.509282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67901E+00 rms(broyden)= 0.67898E+00
rms(prec ) = 0.76955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
12.4918 2.4295 2.4295 2.0447 1.7919 1.7919 0.9901 0.9901 0.7236 0.7236
0.7171 0.7171 0.6629 0.5454 0.4844 0.4844 0.3840 0.3840 0.3582 0.1264
0.2877 0.2877 0.2636 0.2472 0.2333 0.1972 0.1865 0.1879 0.1696 0.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.12862559
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403158.98610521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65392980
PAW double counting = 61731.53140342 -60107.94994980
entropy T*S EENTRO = 0.01897880
eigenvalues EBANDS = -2189.09147260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46470228 eV
energy without entropy = -413.48368108 energy(sigma->0) = -413.47102855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11694
total energy-change (2. order) :-0.5210719E-01 (-0.1964052E-02)
number of electron 674.0000009 magnetization 2.8755050
augmentation part 199.9952767 magnetization 2.8507552
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.676528 electrons x Angstroem
Tr[quadrupol] -14417.943806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013390 eV
added-field ion interaction -50.083086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46994E+00 rms(broyden)= 0.46846E+00
rms(prec ) = 0.55474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
12.9905 2.4281 2.4281 1.9468 1.9468 1.9099 0.9866 0.9866 0.8904 0.8904
0.7242 0.7242 0.6006 0.6006 0.5742 0.5742 0.3840 0.3840 0.3565 0.3565
0.1264 0.3003 0.2698 0.2565 0.2330 0.2423 0.1974 0.1865 0.1877 0.1696
0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.55579502
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403148.25887201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50883546
PAW double counting = 61761.62924726 -60138.30532044
entropy T*S EENTRO = 0.00426522
eigenvalues EBANDS = -2192.88064770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51680948 eV
energy without entropy = -413.52107470 energy(sigma->0) = -413.51823122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12543
total energy-change (2. order) :-0.5453376E+00 (-0.3383761E-02)
number of electron 674.0000009 magnetization 2.4181352
augmentation part 200.0093309 magnetization 2.3329160
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.683532 electrons x Angstroem
Tr[quadrupol] -14417.673692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013668 eV
added-field ion interaction -54.680390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40303E+00 rms(broyden)= 0.40285E+00
rms(prec ) = 0.47059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
15.2549 2.5761 2.5761 2.0793 2.0793 1.5714 1.3153 1.3153 0.8989 0.8989
0.7234 0.7234 0.5631 0.5631 0.5841 0.5841 0.5288 0.3839 0.3839 0.3630
0.1264 0.2971 0.2971 0.2629 0.2509 0.2330 0.1865 0.1972 0.1924 0.1703
0.1630 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.95821266
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403145.15363288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88661149
PAW double counting = 61808.84168988 -60185.87427513
entropy T*S EENTRO = 0.00585229
eigenvalues EBANDS = -2190.95649313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06214710 eV
energy without entropy = -414.06799939 energy(sigma->0) = -414.06409786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14080
total energy-change (2. order) :-0.9632206E+00 (-0.6589420E-02)
number of electron 674.0000009 magnetization 0.8743067
augmentation part 200.0428959 magnetization 0.8824733
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.661819 electrons x Angstroem
Tr[quadrupol] -14417.118794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012814 eV
added-field ion interaction -56.892661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32347E+00 rms(broyden)= 0.32346E+00
rms(prec ) = 0.37783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
18.9074 2.5045 2.5045 2.1587 2.1587 1.4496 1.4496 1.4759 0.8908 0.8908
0.7229 0.7229 0.6411 0.6411 0.5722 0.5722 0.5625 0.3839 0.3839 0.3769
0.3453 0.1264 0.2985 0.2751 0.2627 0.2481 0.2332 0.1973 0.1865 0.1899
0.1697 0.1559 0.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.74679601
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403125.78753485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73618714
PAW double counting = 61854.20482911 -60231.86286347
entropy T*S EENTRO = 0.00373164
eigenvalues EBANDS = -2207.29640098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02536768 eV
energy without entropy = -415.02909932 energy(sigma->0) = -415.02661156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13293
total energy-change (2. order) :-0.4708332E+00 (-0.4632584E-02)
number of electron 674.0000009 magnetization 0.7769821
augmentation part 200.1088328 magnetization 1.0330419
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.663819 electrons x Angstroem
Tr[quadrupol] -14417.196985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012891 eV
added-field ion interaction -53.103419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26485E+00 rms(broyden)= 0.26484E+00
rms(prec ) = 0.31913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
20.8683 2.3635 2.3635 2.1429 2.1429 1.6144 1.5378 1.5378 0.9205 0.9205
0.7230 0.7230 0.7296 0.7296 0.5873 0.5122 0.5122 0.4762 0.3840 0.3840
0.3607 0.1264 0.3045 0.3045 0.2664 0.2518 0.2329 0.2448 0.1973 0.1865
0.1893 0.1697 0.1554 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.53596056
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403109.43374803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06891928
PAW double counting = 61848.06591849 -60226.05140754
entropy T*S EENTRO = 0.00505050
eigenvalues EBANDS = -2226.91678188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49620091 eV
energy without entropy = -415.50125140 energy(sigma->0) = -415.49788440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10771
total energy-change (2. order) :-0.2271760E+00 (-0.9010203E-03)
number of electron 674.0000009 magnetization 0.9506478
augmentation part 200.1084189 magnetization 1.1798982
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.659143 electrons x Angstroem
Tr[quadrupol] -14417.069725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012710 eV
added-field ion interaction -50.762695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23434E+00 rms(broyden)= 0.23434E+00
rms(prec ) = 0.28179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
21.3484 2.3094 2.3094 2.1671 2.1671 1.6945 1.5525 1.5525 0.9460 0.9460
0.7233 0.7233 0.7630 0.7630 0.5442 0.5442 0.4926 0.4926 0.3840 0.3840
0.3577 0.3577 0.1264 0.3008 0.2814 0.2610 0.2499 0.2327 0.2126 0.1973
0.1865 0.1896 0.1697 0.1553 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.87686598
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403102.18303554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75178581
PAW double counting = 61848.34337011 -60226.37331084
entropy T*S EENTRO = 0.00445241
eigenvalues EBANDS = -2236.37339257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72337692 eV
energy without entropy = -415.72782933 energy(sigma->0) = -415.72486105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10404
total energy-change (2. order) :-0.1187730E+00 (-0.4066548E-03)
number of electron 674.0000009 magnetization 1.2486121
augmentation part 200.1015109 magnetization 1.4093733
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.650001 electrons x Angstroem
Tr[quadrupol] -14416.841900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012360 eV
added-field ion interaction -50.058682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20544E+00 rms(broyden)= 0.20544E+00
rms(prec ) = 0.24521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
21.6253 2.2917 2.2917 2.1740 2.1740 1.7604 1.5746 1.5746 0.9851 0.9851
0.7238 0.7238 0.8187 0.8187 0.5680 0.5680 0.5297 0.5297 0.4751 0.3840
0.3840 0.3654 0.3023 0.3023 0.1264 0.2645 0.2603 0.2446 0.2332 0.1973
0.1865 0.1904 0.1696 0.1734 0.1555 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.58122859
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403096.33264480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57668346
PAW double counting = 61854.48929319 -60232.56424260
entropy T*S EENTRO = 0.00337893
eigenvalues EBANDS = -2242.82573443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84214995 eV
energy without entropy = -415.84552888 energy(sigma->0) = -415.84327626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.1507415E+00 (-0.5515974E-03)
number of electron 674.0000009 magnetization 1.2586300
augmentation part 200.0948765 magnetization 1.3203105
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.639230 electrons x Angstroem
Tr[quadrupol] -14416.591243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011954 eV
added-field ion interaction -47.321912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17077E+00 rms(broyden)= 0.17077E+00
rms(prec ) = 0.20078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
21.8747 2.2832 2.2832 2.0239 2.0239 2.0184 1.6321 1.6321 1.0503 1.0503
0.8875 0.8875 0.7237 0.7237 0.5661 0.5661 0.5929 0.5929 0.5204 0.3839
0.3839 0.3675 0.3354 0.1264 0.2919 0.2919 0.2653 0.2504 0.2483 0.2330
0.1973 0.1865 0.1895 0.1559 0.1559 0.1698 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.31840505
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403087.18484376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34111895
PAW double counting = 61863.35614705 -60241.51389911
entropy T*S EENTRO = 0.00221464
eigenvalues EBANDS = -2254.54192196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99289141 eV
energy without entropy = -415.99510605 energy(sigma->0) = -415.99362963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.1355158E+00 (-0.4907300E-03)
number of electron 674.0000009 magnetization 1.3574831
augmentation part 200.1088522 magnetization 1.3873687
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.617964 electrons x Angstroem
Tr[quadrupol] -14416.166592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011172 eV
added-field ion interaction -43.903861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14686E+00 rms(broyden)= 0.14686E+00
rms(prec ) = 0.17165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
21.8293 2.2642 2.2642 2.2810 2.2286 2.2286 1.4843 1.4843 1.1699 1.1699
0.9908 0.9908 0.7233 0.7233 0.6413 0.6413 0.5538 0.5538 0.5592 0.5021
0.3840 0.3840 0.3624 0.3268 0.2965 0.1264 0.2826 0.2619 0.2519 0.2331
0.2446 0.1973 0.1865 0.1897 0.1698 0.1560 0.1560 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.73723830
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403070.41230967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09470743
PAW double counting = 61863.99869575 -60242.23342141
entropy T*S EENTRO = 0.00216612
eigenvalues EBANDS = -2274.54537144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12840720 eV
energy without entropy = -416.13057332 energy(sigma->0) = -416.12912924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11551
total energy-change (2. order) :-0.1156300E+00 (-0.6951632E-03)
number of electron 674.0000009 magnetization 1.7807721
augmentation part 200.1312567 magnetization 1.7512354
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.575196 electrons x Angstroem
Tr[quadrupol] -14415.461240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009679 eV
added-field ion interaction -39.149192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12062E+00 rms(broyden)= 0.12062E+00
rms(prec ) = 0.14267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
21.5775 2.5884 2.5884 2.2438 2.2438 2.1842 1.5141 1.5141 1.2579 1.2579
0.9979 0.9979 0.7233 0.7233 0.7170 0.7170 0.6083 0.5401 0.5401 0.5299
0.3840 0.3840 0.3948 0.3663 0.1264 0.3013 0.3013 0.2760 0.2620 0.2495
0.2331 0.2425 0.1973 0.1865 0.1896 0.1698 0.1559 0.1559 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.49339984
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403046.48924404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84711944
PAW double counting = 61864.72812697 -60243.05723971
entropy T*S EENTRO = 0.00159597
eigenvalues EBANDS = -2302.99768336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24403717 eV
energy without entropy = -416.24563315 energy(sigma->0) = -416.24456916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12564
total energy-change (2. order) :-0.1509754E+00 (-0.1218864E-02)
number of electron 674.0000009 magnetization 1.8448877
augmentation part 200.1580199 magnetization 1.6621366
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.498841 electrons x Angstroem
Tr[quadrupol] -14414.199564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007280 eV
added-field ion interaction -32.463943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82568E-01 rms(broyden)= 0.82566E-01
rms(prec ) = 0.95185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
21.5347 2.7896 2.7896 2.2474 2.2474 1.8916 1.8916 1.7516 1.2937 1.2937
1.0092 1.0092 0.7234 0.7234 0.7682 0.7682 0.5491 0.5491 0.5801 0.5801
0.5506 0.3839 0.3839 0.3618 0.3541 0.2987 0.2987 0.1264 0.2724 0.2614
0.2494 0.2331 0.2407 0.1973 0.1865 0.1896 0.1698 0.1559 0.1559 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.18104827
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -403010.23834452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53210525
PAW double counting = 61875.57150056 -60254.07750371
entropy T*S EENTRO = 0.00151047
eigenvalues EBANDS = -2345.59521660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39501256 eV
energy without entropy = -416.39652303 energy(sigma->0) = -416.39551605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12304
total energy-change (2. order) :-0.1310480E+00 (-0.8945746E-03)
number of electron 674.0000009 magnetization 1.3345323
augmentation part 200.1765559 magnetization 1.0790415
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.437617 electrons x Angstroem
Tr[quadrupol] -14413.152757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005603 eV
added-field ion interaction -25.868203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61266E-01 rms(broyden)= 0.61264E-01
rms(prec ) = 0.63431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
21.7358 4.3777 2.2719 2.2719 2.3615 2.2255 2.2255 1.4863 1.3058 1.3058
1.0176 1.0176 0.7234 0.7234 0.7635 0.7635 0.6632 0.6632 0.5482 0.5482
0.5581 0.3839 0.3839 0.4020 0.3701 0.3247 0.1264 0.2980 0.2980 0.2699
0.2600 0.2496 0.2331 0.2408 0.1973 0.1865 0.1896 0.1559 0.1559 0.1698
0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.77846570
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402979.64960348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28399364
PAW double counting = 61888.61208850 -60267.28327433
entropy T*S EENTRO = 0.00125658
eigenvalues EBANDS = -2382.49887491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52606059 eV
energy without entropy = -416.52731717 energy(sigma->0) = -416.52647945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12775
total energy-change (2. order) :-0.1227370E+00 (-0.1321544E-02)
number of electron 674.0000009 magnetization 0.7742150
augmentation part 200.2047734 magnetization 0.5689921
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.358440 electrons x Angstroem
Tr[quadrupol] -14411.788122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003759 eV
added-field ion interaction -19.049036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50904E-01 rms(broyden)= 0.50900E-01
rms(prec ) = 0.54435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
22.2323 5.6351 2.2861 2.2861 2.3767 2.2727 2.2727 1.3335 1.3335 1.3420
0.9902 0.9902 0.7234 0.7234 0.8065 0.8065 0.7041 0.7041 0.5449 0.5449
0.5660 0.5660 0.3839 0.3839 0.3635 0.3635 0.1264 0.3046 0.2951 0.2951
0.2666 0.2593 0.2481 0.2331 0.2407 0.1973 0.1865 0.1896 0.1559 0.1559
0.1698 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.59947584
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402940.06130590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03083993
PAW double counting = 61899.66271912 -60278.49735934
entropy T*S EENTRO = 0.00063604
eigenvalues EBANDS = -2428.61369097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64879757 eV
energy without entropy = -416.64943360 energy(sigma->0) = -416.64900958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.5908294E-01 (-0.4430917E-03)
number of electron 674.0000009 magnetization 0.3998889
augmentation part 200.2186986 magnetization 0.2983459
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.325707 electrons x Angstroem
Tr[quadrupol] -14411.240506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003104 eV
added-field ion interaction -15.365930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45028E-01 rms(broyden)= 0.45027E-01
rms(prec ) = 0.48692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
22.5028 5.8378 2.2892 2.2892 2.5350 2.3097 2.3097 1.3558 1.3558 1.1899
0.9680 0.9680 0.8924 0.8924 0.7234 0.7234 0.8008 0.6363 0.6363 0.5463
0.5463 0.5605 0.3839 0.3839 0.3962 0.3719 0.3563 0.1264 0.3005 0.3005
0.2738 0.2626 0.2557 0.2495 0.2331 0.2403 0.1973 0.1865 0.1896 0.1698
0.1559 0.1559 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.28323745
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402922.89627578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92230112
PAW double counting = 61904.19860762 -60283.10057677
entropy T*S EENTRO = 0.00017526
eigenvalues EBANDS = -2449.34523714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70788051 eV
energy without entropy = -416.70805577 energy(sigma->0) = -416.70793893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10927
total energy-change (2. order) :-0.4134871E-01 (-0.2700880E-03)
number of electron 674.0000009 magnetization 0.2121851
augmentation part 200.2227985 magnetization 0.1887205
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.310425 electrons x Angstroem
Tr[quadrupol] -14410.940156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002819 eV
added-field ion interaction -13.718750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38288E-01 rms(broyden)= 0.38287E-01
rms(prec ) = 0.40954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
22.7121 6.0998 2.9514 2.2920 2.2920 2.3422 2.3422 1.4263 1.4263 1.2938
1.2938 0.9869 0.9869 0.7234 0.7234 0.8484 0.8484 0.6725 0.6725 0.5460
0.5460 0.5825 0.5825 0.3839 0.3839 0.3723 0.3723 0.3236 0.2976 0.2976
0.1264 0.2706 0.2615 0.2509 0.2331 0.2435 0.2408 0.1973 0.1865 0.1896
0.1698 0.1559 0.1559 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.93070178
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402915.41756087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87378847
PAW double counting = 61908.29698267 -60287.21969587
entropy T*S EENTRO = 0.00028074
eigenvalues EBANDS = -2458.44361385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74922922 eV
energy without entropy = -416.74950996 energy(sigma->0) = -416.74932280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12155
total energy-change (2. order) :-0.9518187E-01 (-0.7147749E-03)
number of electron 674.0000009 magnetization -0.3570968
augmentation part 200.2133930 magnetization -0.3413315
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.292330 electrons x Angstroem
Tr[quadrupol] -14410.456130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002500 eV
added-field ion interaction -12.046892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33227E-01 rms(broyden)= 0.33226E-01
rms(prec ) = 0.36352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
23.4275 4.7774 2.8718 2.1504 2.1504 2.0235 2.0235 1.4878 0.9743 0.9743
1.0429 1.0429 0.8909 0.8909 0.5814 0.5814 0.6375 0.6375 0.5464 0.5464
0.3602 0.3602 0.3609 0.3609 0.1269 0.1491 0.1491 0.3162 0.3035 0.2932
0.1663 0.1685 0.1874 0.1892 0.1973 0.2650 0.2471 0.2353 0.2387 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.60287860
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402907.91918290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80248733
PAW double counting = 61915.84300441 -60294.74734660
entropy T*S EENTRO = 0.00033974
eigenvalues EBANDS = -2467.65647940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84441109 eV
energy without entropy = -416.84475084 energy(sigma->0) = -416.84452434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12318
total energy-change (2. order) :-0.2435700E-01 (-0.5764161E-03)
number of electron 674.0000009 magnetization -0.1527312
augmentation part 200.1986233 magnetization -0.0141947
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.330985 electrons x Angstroem
Tr[quadrupol] -14410.889324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003205 eV
added-field ion interaction -12.652312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34853E-01 rms(broyden)= 0.34851E-01
rms(prec ) = 0.40431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
23.2614 6.5159 2.8338 2.1581 2.1581 2.0659 2.0659 1.3814 1.0949 1.0949
0.9610 0.9610 0.9507 0.9507 0.7652 0.7652 0.5803 0.5803 0.5620 0.5620
0.3609 0.3609 0.3873 0.3565 0.3565 0.1283 0.1489 0.1489 0.3064 0.3064
0.2928 0.1666 0.1682 0.1874 0.1890 0.1973 0.2649 0.2472 0.2354 0.2385
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.99675418
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402920.28598116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85389053
PAW double counting = 61901.95600913 -60280.68520843
entropy T*S EENTRO = 0.00106237
eigenvalues EBANDS = -2454.93518243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86876810 eV
energy without entropy = -416.86983047 energy(sigma->0) = -416.86912222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11368
total energy-change (2. order) :-0.5246718E-01 (-0.2789615E-03)
number of electron 674.0000009 magnetization 0.0430934
augmentation part 200.1902958 magnetization 0.1171306
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.323459 electrons x Angstroem
Tr[quadrupol] -14410.570635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003061 eV
added-field ion interaction -11.399543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21607E-01 rms(broyden)= 0.21606E-01
rms(prec ) = 0.24319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
23.0445 7.9591 2.7792 2.1711 2.1711 2.0609 2.0609 1.8046 1.3210 1.3210
0.9512 0.9512 0.9055 0.9055 0.7700 0.7700 0.5809 0.5809 0.5480 0.5480
0.4932 0.3660 0.3660 0.3689 0.3689 0.3359 0.1446 0.1446 0.1518 0.1683
0.1683 0.1884 0.1884 0.1970 0.3038 0.3038 0.2926 0.2642 0.2468 0.2433
0.2365 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.24966743
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402914.44573737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79139420
PAW double counting = 61902.16399546 -60280.87264758
entropy T*S EENTRO = 0.00060085
eigenvalues EBANDS = -2462.03839599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92123528 eV
energy without entropy = -416.92183613 energy(sigma->0) = -416.92143556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.4211936E-01 (-0.1943725E-03)
number of electron 674.0000009 magnetization 0.0940811
augmentation part 200.1873068 magnetization 0.1116534
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.323930 electrons x Angstroem
Tr[quadrupol] -14410.391332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003070 eV
added-field ion interaction -10.449656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12903E-01 rms(broyden)= 0.12903E-01
rms(prec ) = 0.14034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
23.0752 9.0842 2.7267 2.1764 2.1764 2.2179 2.0875 2.0875 1.4257 1.4257
0.9518 0.9518 0.9192 0.9192 0.7757 0.7757 0.5807 0.5807 0.5633 0.5633
0.5612 0.4030 0.3520 0.3520 0.3654 0.3579 0.1441 0.1441 0.1548 0.1685
0.1685 0.1884 0.1884 0.1970 0.3176 0.2999 0.2950 0.2940 0.2636 0.2466
0.2363 0.2386 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.19954534
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402911.20228713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74533470
PAW double counting = 61899.94490847 -60278.63446756
entropy T*S EENTRO = 0.00052174
eigenvalues EBANDS = -2466.24679791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96335464 eV
energy without entropy = -416.96387638 energy(sigma->0) = -416.96352855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11020
total energy-change (2. order) :-0.4940929E-01 (-0.1041520E-03)
number of electron 674.0000009 magnetization 0.0372532
augmentation part 200.1888175 magnetization 0.0316723
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.329676 electrons x Angstroem
Tr[quadrupol] -14410.368763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003180 eV
added-field ion interaction -8.667786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10471E-01 rms(broyden)= 0.10470E-01
rms(prec ) = 0.12625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
23.2208 10.1109 2.1733 2.1733 2.5690 2.5690 2.1173 2.1173 1.4599 1.4599
0.9513 0.9513 0.9348 0.9348 0.8039 0.8039 0.5800 0.5800 0.6847 0.5670
0.5670 0.5265 0.3500 0.3500 0.3859 0.3694 0.3504 0.1381 0.1532 0.1532
0.1679 0.1679 0.1877 0.1888 0.1970 0.3087 0.3059 0.2930 0.2697 0.2636
0.2465 0.2363 0.2381 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.98130566
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402909.43570040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69534114
PAW double counting = 61896.91858193 -60275.59741435
entropy T*S EENTRO = 0.00049308
eigenvalues EBANDS = -2469.80525870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01276393 eV
energy without entropy = -417.01325701 energy(sigma->0) = -417.01292829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.3545744E-01 (-0.3629923E-04)
number of electron 674.0000009 magnetization -0.0179040
augmentation part 200.1903132 magnetization -0.0187075
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.335662 electrons x Angstroem
Tr[quadrupol] -14410.399897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003296 eV
added-field ion interaction -7.823677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10252E-01 rms(broyden)= 0.10252E-01
rms(prec ) = 0.13348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
19.2006 7.0864 2.4092 2.4092 2.3044 2.3044 2.1763 1.5261 1.0821 1.0821
0.6914 0.6914 0.8335 0.7362 0.6550 0.6550 0.5687 0.5687 0.5304 0.1155
0.4223 0.3687 0.3687 0.3773 0.3358 0.3358 0.1621 0.1684 0.1700 0.1869
0.1968 0.2099 0.3014 0.2905 0.2275 0.2394 0.2445 0.2692 0.2617 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.82529728
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402909.12880587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65984254
PAW double counting = 61895.51829706 -60274.19707008
entropy T*S EENTRO = 0.00055152
eigenvalues EBANDS = -2470.95622154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04822137 eV
energy without entropy = -417.04877289 energy(sigma->0) = -417.04840521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9460
total energy-change (2. order) :-0.1390592E-01 (-0.1149225E-04)
number of electron 674.0000009 magnetization -0.0017608
augmentation part 200.1909456 magnetization 0.0085414
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.342611 electrons x Angstroem
Tr[quadrupol] -14409.846159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003434 eV
added-field ion interaction -20.252235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62248E-02 rms(broyden)= 0.62245E-02
rms(prec ) = 0.73365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
19.1226 8.4456 2.3919 2.3919 2.3856 2.2395 2.2395 1.5947 1.1853 1.0123
1.0123 0.7262 0.7262 0.7646 0.6626 0.6626 0.5710 0.5710 0.5671 0.5461
0.1094 0.4111 0.3855 0.3742 0.3742 0.3276 0.1626 0.1701 0.1748 0.1832
0.1950 0.2025 0.3014 0.2908 0.2932 0.2169 0.2662 0.2593 0.2441 0.2441
0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.39660226
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402910.59544762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65095002
PAW double counting = 61895.57581300 -60274.25860299
entropy T*S EENTRO = 0.00063133
eigenvalues EBANDS = -2457.06196100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06212729 eV
energy without entropy = -417.06275862 energy(sigma->0) = -417.06233773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) :-0.2064443E-01 (-0.2245799E-04)
number of electron 674.0000009 magnetization -0.0085025
augmentation part 200.1896612 magnetization -0.0054465
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.349716 electrons x Angstroem
Tr[quadrupol] -14409.594957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003578 eV
added-field ion interaction -25.889306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53361E-02 rms(broyden)= 0.53359E-02
rms(prec ) = 0.62823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
19.1129 8.8877 2.3893 2.3893 2.6870 2.1434 2.1434 1.7400 1.4629 0.9565
0.9565 0.7199 0.7199 0.7697 0.6777 0.6777 0.6800 0.5523 0.5523 0.5345
0.4260 0.4260 0.1094 0.3796 0.3507 0.3507 0.3233 0.1626 0.1736 0.1701
0.1863 0.1926 0.2011 0.2147 0.3007 0.2921 0.2865 0.2668 0.2590 0.2399
0.2417 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.75938729
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402911.58594278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63513696
PAW double counting = 61895.95865934 -60274.64316718
entropy T*S EENTRO = 0.00061195
eigenvalues EBANDS = -2450.43734502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08277172 eV
energy without entropy = -417.08338367 energy(sigma->0) = -417.08297570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9230
total energy-change (2. order) :-0.6367055E-02 (-0.8031931E-05)
number of electron 674.0000009 magnetization -0.0225447
augmentation part 200.1888608 magnetization -0.0185859
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.356757 electrons x Angstroem
Tr[quadrupol] -14409.598793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003723 eV
added-field ion interaction -27.474961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41090E-02 rms(broyden)= 0.41087E-02
rms(prec ) = 0.47921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
19.1364 9.0040 2.9858 2.3891 2.3891 2.0968 2.0968 1.9987 1.5110 0.9977
0.9977 0.7189 0.7189 0.7779 0.7779 0.7037 0.7037 0.5715 0.5715 0.5777
0.5183 0.1114 0.4205 0.3784 0.3605 0.3605 0.3372 0.3225 0.1626 0.1694
0.1731 0.1855 0.1939 0.2016 0.3031 0.2911 0.2161 0.2742 0.2680 0.2601
0.2401 0.2401 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.17358639
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402913.33017948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63238112
PAW double counting = 61895.96675837 -60274.65293827
entropy T*S EENTRO = 0.00061483
eigenvalues EBANDS = -2447.10924947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08913878 eV
energy without entropy = -417.08975361 energy(sigma->0) = -417.08934372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8840
total energy-change (2. order) :-0.3332548E-02 (-0.6834860E-05)
number of electron 674.0000009 magnetization 0.0030606
augmentation part 200.1887049 magnetization 0.0102979
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.365034 electrons x Angstroem
Tr[quadrupol] -14409.680905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003898 eV
added-field ion interaction -28.112444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34592E-02 rms(broyden)= 0.34589E-02
rms(prec ) = 0.39402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
19.1350 9.6417 3.2299 2.3590 2.3590 2.1789 2.1789 2.1068 1.4959 1.1406
1.1406 1.0528 0.7263 0.7263 0.7816 0.6709 0.6709 0.6431 0.5755 0.5755
0.5158 0.4208 0.4208 0.1112 0.3798 0.3559 0.3559 0.3277 0.1627 0.1736
0.1697 0.1899 0.1899 0.2005 0.2158 0.3061 0.3013 0.2852 0.2400 0.2400
0.2444 0.2730 0.2658 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.53592831
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402915.49520156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63109377
PAW double counting = 61895.42937871 -60274.11715874
entropy T*S EENTRO = 0.00062690
eigenvalues EBANDS = -2444.30702644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09247132 eV
energy without entropy = -417.09309823 energy(sigma->0) = -417.09268029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8713
total energy-change (2. order) :-0.2093531E-02 (-0.6690257E-05)
number of electron 674.0000009 magnetization 0.0228074
augmentation part 200.1882355 magnetization 0.0236317
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.371023 electrons x Angstroem
Tr[quadrupol] -14409.841395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004027 eV
added-field ion interaction -26.359660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25270E-02 rms(broyden)= 0.25266E-02
rms(prec ) = 0.29670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
12.2993 8.8441 2.9813 2.4065 2.0468 2.0468 1.9430 1.6531 1.2640 0.9723
0.9723 0.8526 0.7351 0.7351 0.5958 0.5958 0.6474 0.5755 0.5151 0.1090
0.4299 0.4299 0.3694 0.1625 0.1704 0.1704 0.1789 0.1969 0.1969 0.3522
0.3315 0.3315 0.3023 0.2956 0.2664 0.2689 0.2543 0.2451 0.2427 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.28858349
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402916.98109176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62964048
PAW double counting = 61894.85243692 -60273.53916157
entropy T*S EENTRO = 0.00061470
eigenvalues EBANDS = -2444.57547483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09456485 eV
energy without entropy = -417.09517956 energy(sigma->0) = -417.09476976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7290
total energy-change (2. order) :-0.7462398E-03 (-0.2184417E-05)
number of electron 674.0000009 magnetization 0.0294011
augmentation part 200.1879238 magnetization 0.0253923
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.373414 electrons x Angstroem
Tr[quadrupol] -14409.911587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004079 eV
added-field ion interaction -25.415465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23768E-02 rms(broyden)= 0.23765E-02
rms(prec ) = 0.27916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
12.4455 9.0416 3.2792 2.0820 2.0820 2.4069 2.0075 1.8680 1.4958 0.9582
0.9582 0.8540 0.7375 0.7375 0.7571 0.5950 0.5950 0.6086 0.5451 0.4375
0.4375 0.1086 0.3692 0.3569 0.1626 0.1708 0.1708 0.1737 0.1956 0.1956
0.3347 0.3280 0.3108 0.2967 0.2853 0.2395 0.2427 0.2454 0.2543 0.2664
0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.23272660
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402917.49042823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62940859
PAW double counting = 61894.66218004 -60273.34776645
entropy T*S EENTRO = 0.00061781
eigenvalues EBANDS = -2445.01193718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09531109 eV
energy without entropy = -417.09592891 energy(sigma->0) = -417.09551703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7124
total energy-change (2. order) :-0.4455824E-03 (-0.1873878E-05)
number of electron 674.0000009 magnetization 0.0162635
augmentation part 200.1877435 magnetization 0.0105647
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.376883 electrons x Angstroem
Tr[quadrupol] -14410.003223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004155 eV
added-field ion interaction -24.527074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22003E-02 rms(broyden)= 0.22001E-02
rms(prec ) = 0.25011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
12.9748 8.9427 3.5900 2.0811 2.0811 2.4050 1.9930 1.8603 1.7385 0.9789
0.9789 0.7549 0.7549 0.8128 0.8128 0.6090 0.6090 0.5850 0.5850 0.4776
0.4151 0.4151 0.1092 0.3649 0.3649 0.1626 0.1707 0.1707 0.1735 0.1956
0.1956 0.3354 0.3276 0.3001 0.3001 0.2791 0.2663 0.2545 0.2470 0.2470
0.2393 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.12104195
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402918.43864882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62995448
PAW double counting = 61894.35506365 -60273.03987384
entropy T*S EENTRO = 0.00061452
eigenvalues EBANDS = -2444.95379634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09575668 eV
energy without entropy = -417.09637119 energy(sigma->0) = -417.09596152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6224
total energy-change (2. order) :-0.9693959E-04 (-0.6451764E-06)
number of electron 674.0000009 magnetization 0.0047673
augmentation part 200.1877489 magnetization 0.0018547
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.379079 electrons x Angstroem
Tr[quadrupol] -14410.091990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004204 eV
added-field ion interaction -23.538988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16791E-02 rms(broyden)= 0.16787E-02
rms(prec ) = 0.18536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
13.0498 8.9107 3.7379 2.0434 2.0434 2.2814 2.2814 1.9966 1.6372 1.0453
1.0453 0.7635 0.7635 0.7978 0.7978 0.5947 0.5947 0.7020 0.6645 0.5394
0.5394 0.0931 0.4227 0.4227 0.3733 0.3478 0.3369 0.1644 0.1644 0.1637
0.1682 0.1942 0.1982 0.3101 0.3011 0.2958 0.2757 0.2636 0.2561 0.2353
0.2475 0.2466 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.10907868
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402919.16520408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63057991
PAW double counting = 61894.17770937 -60272.86271365
entropy T*S EENTRO = 0.00061754
eigenvalues EBANDS = -2445.21580912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09585362 eV
energy without entropy = -417.09647116 energy(sigma->0) = -417.09605946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6332
total energy-change (2. order) :-0.1134405E-03 (-0.5426871E-06)
number of electron 674.0000009 magnetization 0.0026200
augmentation part 200.1876617 magnetization 0.0021257
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.380948 electrons x Angstroem
Tr[quadrupol] -14410.114565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004246 eV
added-field ion interaction -23.655038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14676E-02 rms(broyden)= 0.14672E-02
rms(prec ) = 0.16297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
13.1120 9.2849 3.7511 2.0218 2.0218 2.3801 2.3204 2.0380 1.6562 1.2402
1.0736 0.7688 0.7688 0.8334 0.8334 0.7630 0.6162 0.6162 0.6384 0.5476
0.5219 0.0935 0.4468 0.4155 0.3721 0.3621 0.1646 0.1646 0.1637 0.1683
0.1942 0.1983 0.3372 0.3372 0.3119 0.2977 0.2977 0.2756 0.2644 0.2355
0.2546 0.2457 0.2457 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.99298705
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402919.69431301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63073991
PAW double counting = 61894.03191966 -60272.71662573
entropy T*S EENTRO = 0.00061662
eigenvalues EBANDS = -2444.57117929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09596706 eV
energy without entropy = -417.09658368 energy(sigma->0) = -417.09617260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5292
total energy-change (2. order) :-0.1182313E-03 (-0.5073613E-06)
number of electron 674.0000009 magnetization -0.0020995
augmentation part 200.1875329 magnetization -0.0022261
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.382245 electrons x Angstroem
Tr[quadrupol] -14410.067129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004274 eV
added-field ion interaction -24.876043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13739E-02 rms(broyden)= 0.13735E-02
rms(prec ) = 0.15565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
11.2727 6.3828 3.3151 1.9023 1.9023 2.4285 1.7625 1.6962 1.6962 1.2503
0.7923 0.7923 0.8770 0.8770 0.8533 0.6482 0.5777 0.5357 0.5357 0.4530
0.4530 0.1009 0.3703 0.3703 0.1519 0.1587 0.1652 0.1806 0.1929 0.3283
0.3242 0.2936 0.2936 0.2747 0.2664 0.2664 0.2329 0.2398 0.2459 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.77195317
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402919.97048542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63046798
PAW double counting = 61893.93724268 -60272.62127798
entropy T*S EENTRO = 0.00061624
eigenvalues EBANDS = -2443.07448968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09608529 eV
energy without entropy = -417.09670153 energy(sigma->0) = -417.09629070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4993
total energy-change (2. order) :-0.2247134E-04 (-0.2965659E-06)
number of electron 674.0000009 magnetization -0.0030246
augmentation part 200.1875340 magnetization -0.0022277
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.382955 electrons x Angstroem
Tr[quadrupol] -14410.074134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004290 eV
added-field ion interaction -24.922202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11738E-02 rms(broyden)= 0.11733E-02
rms(prec ) = 0.13082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
11.3067 6.4009 3.3594 2.5576 1.9334 1.9334 2.0027 1.6589 1.6589 1.2567
1.0531 0.8021 0.8021 0.8189 0.8189 0.7180 0.6092 0.5431 0.5431 0.5367
0.0685 0.4717 0.3908 0.3772 0.3772 0.1523 0.1594 0.1648 0.1804 0.1927
0.3312 0.3226 0.2955 0.2955 0.2736 0.2695 0.2656 0.2325 0.2376 0.2473
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.72577815
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402920.14019064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63009372
PAW double counting = 61893.84572220 -60272.52951027
entropy T*S EENTRO = 0.00061822
eigenvalues EBANDS = -2442.85850686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09610776 eV
energy without entropy = -417.09672598 energy(sigma->0) = -417.09631383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5204
total energy-change (2. order) :-0.1278349E-05 (-0.1969415E-06)
number of electron 674.0000009 magnetization -0.0030246
augmentation part 200.1875340 magnetization -0.0022277
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.381907 electrons x Angstroem
Tr[quadrupol] -14410.894073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004267 eV
added-field ion interaction -8.901550 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74645351
Ewald energy TEWEN = 352939.27925441
-Hartree energ DENC = -402920.39418536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63011548
PAW double counting = 61893.82417981 -60272.50792121
entropy T*S EENTRO = 0.00062634
eigenvalues EBANDS = -2458.62526533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09610904 eV
energy without entropy = -417.09673538 energy(sigma->0) = -417.09631782
--------------------------------------------------------------------------------------------------------
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 -73.7140 2 -73.7023 3 -73.7161 4 -73.7053 5 -73.7161
6 -73.7082 7 -73.7145 8 -73.7086 9 -73.7110 10 -73.7066
11 -73.7108 12 -73.7054 13 -73.7072 14 -73.6947 15 -73.7134
16 -73.7092 17 -74.2269 18 -74.2354 19 -74.2295 20 -74.2233
21 -74.2168 22 -74.2274 23 -74.2258 24 -74.2387 25 -74.2323
26 -74.2277 27 -74.2205 28 -74.2243 29 -74.2308 30 -74.2318
31 -74.2195 32 -74.2450 33 -74.2778 34 -74.2174 35 -74.2543
36 -74.2322 37 -74.2097 38 -74.2183 39 -74.2207 40 -74.2196
41 -74.2317 42 -74.2271 43 -74.2307 44 -74.2246 45 -74.2147
46 -74.2277 47 -74.2428 48 -74.2155 49 -73.9114 50 -73.6697
51 -73.7446 52 -73.6831 53 -73.7353 54 -73.7115 55 -73.7274
56 -73.7278 57 -73.7002 58 -73.7171 59 -73.7186 60 -73.7070
61 -73.7467 62 -73.7135 63 -73.7223 64 -73.7255 65 -40.7677
66 -40.3700 67 -39.8523 68 -39.9075 69 -77.4777 70 -76.2350
71 -77.1828 72 -77.2736 73 -95.3192
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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) -37.72096
E6 (eV) : -19.9449
E8 (eV) : -17.7761
% 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 388632.58667387829.73175************ -407.47215 -26.89751 90.63929
Hartree398892.98088398251.07618************ -246.34851 -17.47321 110.16869
E(xc) -2990.62045 -2991.16855 -3010.45262 -0.56256 -0.00654 -0.09478
Local ************************805547.46993 630.05490 49.52145 -196.47213
n-local 307.30369 308.05672 243.83284 -0.99750 -0.62557 -1.01541
augment 3335.78975 3336.19789 3451.78705 0.87235 -0.60400 -0.61332
Kinetic 9846.04393 9852.87645 10187.60268 23.46171 -5.47195 -3.48317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69073 -39.62828 -26.68174 0.02305 0.01057 -0.02515
-------------------------------------------------------------------------------------
Total -65.92987 -65.56879 3.00114 -0.96871 -1.54676 -0.89597
in kB -34.15543 -33.96837 1.55476 -0.50185 -0.80131 -0.46416
external pressure = -22.19 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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0.543E+01 0.867E+01 -.264E+04 -.545E+01 -.868E+01 0.264E+04 0.309E-01 0.243E-01 0.922E+00 0.179E-02 0.772E-03 0.492E-01
0.166E+02 0.222E+02 -.264E+04 -.167E+02 -.223E+02 0.264E+04 0.416E-01 0.170E+00 0.953E+00 -.190E-04 0.130E-02 0.497E-01
0.552E+01 0.126E+02 -.262E+04 -.561E+01 -.126E+02 0.262E+04 0.991E-01 0.196E-01 0.963E+00 0.666E-03 -.567E-03 0.502E-01
-.229E+02 0.206E+02 -.263E+04 0.229E+02 -.206E+02 0.263E+04 0.110E-01 0.682E-01 0.873E+00 -.764E-03 -.235E-04 0.501E-01
-.775E+02 0.204E+02 -.253E+04 0.781E+02 -.205E+02 0.252E+04 -.561E+00 0.158E+00 0.644E+00 0.442E-04 -.172E-02 0.559E-01
-.108E+02 -.178E+02 -.264E+04 0.109E+02 0.178E+02 0.264E+04 -.412E-01 -.159E-01 0.876E+00 0.109E-02 0.159E-02 0.502E-01
-.443E+02 -.814E+02 -.250E+04 0.447E+02 0.820E+02 0.250E+04 -.448E+00 -.520E+00 0.192E+00 -.357E-03 -.110E-02 0.558E-01
-.436E+01 -.475E+02 -.263E+04 0.440E+01 0.476E+02 0.262E+04 -.304E-01 -.474E-01 0.830E+00 -.131E-02 0.150E-02 0.504E-01
-.315E+02 -.297E+02 -.262E+04 0.315E+02 0.297E+02 0.262E+04 0.405E-01 0.342E-01 0.878E+00 0.190E-02 -.246E-03 0.506E-01
-.629E+02 0.705E+02 -.298E+03 0.680E+02 -.759E+02 0.299E+03 -.532E+01 0.567E+01 -.111E+01 -.901E-03 0.562E-03 0.256E-02
-.533E+02 -.773E+02 -.294E+03 0.565E+02 0.826E+02 0.294E+03 -.386E+01 -.589E+01 0.761E+00 -.643E-03 -.145E-02 0.158E-02
-.429E+02 0.228E+02 -.307E+03 0.511E+02 -.253E+02 0.308E+03 -.791E+01 0.245E+01 -.840E+00 0.145E-02 -.374E-03 0.963E-03
0.183E+02 -.939E+02 -.313E+03 -.186E+02 0.102E+03 0.313E+03 0.893E-01 -.802E+01 -.448E+00 0.929E-03 -.894E-03 -.360E-03
0.643E+00 0.430E+01 -.176E+04 -.393E+02 -.511E+01 0.176E+04 0.393E+02 0.856E+00 -.139E+01 -.207E-03 -.410E-02 0.145E-01
0.174E+03 0.148E+02 -.184E+04 -.211E+03 -.415E+02 0.184E+04 0.363E+02 0.268E+02 0.270E+01 0.724E-02 -.205E-02 -.149E-02
-.310E+03 0.609E+02 -.155E+04 0.357E+03 -.644E+02 0.154E+04 -.468E+02 0.396E+01 0.134E+02 -.248E-01 0.730E-03 -.260E-02
0.160E+03 -.222E+03 -.157E+04 -.191E+03 0.263E+03 0.157E+04 0.313E+02 -.401E+02 -.133E+00 0.149E-01 -.214E-01 -.112E-01
0.619E+02 0.215E+03 -.162E+04 -.665E+02 -.223E+03 0.163E+04 0.463E+01 0.652E+01 -.311E+01 0.146E-02 0.343E-02 -.131E-01
-----------------------------------------------------------------------------------------------
-.483E+02 0.705E+01 -.149E+02 0.426E-12 0.284E-12 -.341E-10 0.483E+02 -.702E+01 0.100E+02 -.569E-03 -.252E-01 0.493E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01114 6.37027 0.02032 0.003190 0.001330 -0.011109
9.62644 8.76986 0.01341 0.002639 -0.001040 -0.006525
8.24259 6.37108 0.02236 -0.000280 -0.002025 -0.024588
6.85469 8.77072 0.01888 -0.000870 0.003787 -0.015362
12.39879 3.96785 0.02268 -0.001868 0.001404 -0.010520
11.01431 1.56763 0.02647 0.001208 -0.002021 -0.011692
9.62779 3.96918 0.02107 0.001773 -0.004283 -0.014846
2.69949 1.57080 0.02257 0.002408 -0.002872 0.004271
15.16967 8.77047 0.02252 -0.005101 -0.001695 -0.019647
13.78150 6.36984 0.01892 -0.000642 0.000131 -0.017062
12.39749 8.76896 0.01898 -0.000220 -0.002148 -0.009768
5.46916 6.37079 0.01962 -0.007521 -0.002030 -0.032361
8.24129 1.56627 0.02360 -0.003246 -0.006825 -0.010854
6.85594 3.96775 0.01943 -0.001571 -0.003766 -0.019923
5.46748 1.56738 0.02520 0.005583 0.000676 0.003866
4.08223 3.96718 0.02318 0.001676 -0.000919 -0.005868
12.39718 7.16596 2.31486 0.006982 0.001373 -0.004857
11.01302 4.76613 2.31558 0.019948 -0.004381 -0.023718
9.62879 7.16779 2.31720 0.005572 0.004136 -0.027161
13.78617 4.76485 2.31706 0.001538 0.003904 -0.018684
11.01328 9.56664 2.31602 0.005603 -0.002165 -0.001585
4.09174 2.37050 2.33189 0.008684 0.004529 0.002394
8.24504 9.56977 2.31053 0.005485 0.019438 -0.017466
12.40848 2.36853 2.32386 0.013210 0.002693 -0.006000
8.24307 4.76409 2.31306 -0.001655 -0.000025 -0.038420
6.85677 7.16681 2.31007 -0.007511 0.003588 -0.042441
5.47130 4.76451 2.31073 0.002094 -0.000063 -0.022709
15.16880 7.16467 2.31007 -0.001493 0.001640 -0.023057
9.62827 2.36597 2.31699 0.003285 -0.006961 -0.017827
13.78269 9.56858 2.31929 0.000153 -0.005905 -0.005671
6.85436 2.36718 2.31926 0.000602 0.003955 -0.002256
16.55757 9.56856 2.31840 0.002565 0.004255 -0.011715
5.47696 3.16669 4.58785 0.004452 0.010799 0.031736
4.08239 5.56368 4.55761 -0.002997 0.004863 0.007875
2.70631 3.16357 4.59188 0.017280 0.009220 0.017399
12.39344 5.55898 4.56899 0.021445 0.000265 0.011394
6.85491 0.76345 4.58093 -0.000861 -0.002333 0.008545
11.01389 7.96356 4.57397 -0.000017 0.005807 0.016169
4.08391 0.76055 4.57686 0.012300 0.025921 0.022581
13.78608 7.97042 4.56653 0.003924 0.003753 0.008622
9.63104 5.55795 4.57196 0.018719 0.021914 -0.041270
8.24998 3.15376 4.56652 0.005118 0.010280 -0.039602
6.86479 5.56810 4.55066 0.004319 0.019868 -0.040514
11.02083 3.15483 4.56974 0.027095 -0.015578 -0.013841
8.24043 7.97496 4.56140 0.001843 0.032902 -0.028224
1.31586 0.76578 4.57736 0.005690 0.019205 0.013404
5.46961 7.97687 4.55994 0.006589 0.010475 -0.019074
9.63021 0.76474 4.57892 0.001857 0.002248 0.005813
6.85233 3.95610 6.81548 0.008612 0.018295 0.017745
5.46273 1.54058 6.88324 0.008914 0.030449 -0.000497
4.05887 3.97285 6.87804 0.014136 0.035092 0.035774
8.24585 1.54796 6.88472 -0.002605 0.022076 -0.045134
5.47794 6.39385 6.80631 -0.001987 0.018470 -0.032498
15.16862 8.76511 6.88130 0.001999 0.012946 -0.018294
13.76579 6.37561 6.84325 0.031164 0.004357 0.001454
12.39602 8.76017 6.87897 0.016326 0.015009 -0.000296
2.69587 1.55199 6.88399 0.003314 0.023146 0.009934
12.39202 3.95853 6.88134 0.017984 0.010975 -0.017148
11.01562 1.55480 6.88197 0.004162 0.012220 -0.002374
9.65620 3.95346 6.85545 0.021045 0.029943 -0.093596
9.63068 8.76336 6.87925 0.005289 0.025525 -0.012846
8.27209 6.39481 6.83991 0.000026 0.006182 -0.046699
6.86096 8.76889 6.87818 0.005007 0.017102 -0.028042
11.01501 6.35965 6.88139 0.012749 0.026238 -0.022849
8.12045 3.75742 9.24485 -0.264143 0.262798 -0.313950
8.00437 5.29715 8.99110 -0.613847 -0.597029 -0.106278
5.53842 4.70296 9.41046 0.289893 -0.048959 -0.013543
4.62321 5.94548 9.36233 -0.126998 -0.201067 -0.079323
7.43646 4.46314 9.10405 0.582684 0.038320 -0.058659
4.60498 4.96455 9.31051 -0.368180 0.074859 0.250664
8.79514 3.95736 11.25963 0.089445 0.454780 0.337605
6.59288 5.17735 11.67294 0.031653 0.982514 0.107367
7.40932 4.00073 11.69379 0.044382 -1.441565 0.633627
-----------------------------------------------------------------------------------
total drift: 0.000219 0.000855 0.004337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8170678988 eV
energy without entropy= -454.8176942400 energy(sigma->0) = -454.81727668
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
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 7.792
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.792
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 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.198 7.836
20 0.366 0.273 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.198 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 7.199 7.839
27 0.365 0.274 7.199 7.839
28 0.365 0.274 7.198 7.837
29 0.366 0.274 7.198 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.199 7.837
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.188 7.832
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 7.791
50 0.374 0.212 7.209 7.795
51 0.359 0.212 7.205 7.776
52 0.375 0.213 7.208 7.797
53 0.375 0.218 7.219 7.812
54 0.375 0.215 7.202 7.793
55 0.377 0.216 7.207 7.801
56 0.376 0.216 7.200 7.793
57 0.375 0.214 7.203 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 7.198 7.794
62 0.381 0.221 7.219 7.821
63 0.376 0.216 7.201 7.794
64 0.376 0.217 7.201 7.794
65 1.145 0.621 0.347 2.114
66 1.115 0.595 0.324 2.034
67 1.179 0.670 0.358 2.206
68 1.169 0.622 0.346 2.138
69 0.148 0.638 0.000 0.786
70 0.148 0.638 0.000 0.786
71 0.155 0.623 0.000 0.779
72 0.155 0.624 0.000 0.780
73 0.521 0.696 0.117 1.335
--------------------------------------------------
tot 29.43 21.37 462.36 513.16
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): 5774.284
User time (sec): 4721.705
System time (sec): 1052.579
Elapsed time (sec): 5778.221
Maximum memory used (kb): 206880.
Average memory used (kb): N/A
Minor page faults: 556635
Major page faults: 8
Voluntary context switches: 3494