iterations/neb0_image03_iter19_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 2024.09.18 20:32:57
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- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.80 19 2.80
26 2.80
4 0.161 0.913 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.911 0.163 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 6 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.161 0.163 0.001- 5 2.77 6 2.77 4 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.80
20 2.80
11 0.661 0.913 0.001- 1 2.77 2 2.77 10 2.77 15 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.161 0.663 0.001- 9 2.77 10 2.77 16 2.77 14 2.77 3 2.77 4 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 3 2.77 12 2.77 16 2.77 13 2.77 25 2.80 31 2.80
27 2.80
15 0.411 0.163 0.001- 11 2.77 14 2.77 16 2.77 13 2.77 2 2.77 8 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 5 2.77 8 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 18 2.77 19 2.77 30 2.77 21 2.77 20 2.77
28 2.77 10 2.79 1 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77
25 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.76 21 2.77 23 2.77 17 2.77 41 2.77 25 2.77 18 2.77
26 2.77 3 2.80 1 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.76 36 2.76 28 2.77 27 2.77 24 2.77 22 2.77 35 2.77 17 2.77
18 2.77 16 2.80 10 2.80 5 2.80
21 0.494 0.996 0.080- 39 2.76 38 2.77 37 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.245 0.247 0.080- 39 2.76 35 2.77 33 2.77 31 2.77 24 2.77 27 2.77 20 2.77 21 2.77
23 2.77 16 2.80 15 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.79 2 2.80
24 0.995 0.247 0.080- 46 2.76 44 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78
32 2.78 5 2.80 8 2.80 6 2.80
25 0.494 0.496 0.080- 41 2.76 43 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 29 2.77
18 2.77 14 2.80 3 2.80 7 2.80
26 0.245 0.746 0.080- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 43 2.76 28 2.77 20 2.77 22 2.77 33 2.77 31 2.77 26 2.77
25 2.77 16 2.80 12 2.80 14 2.80
28 0.995 0.746 0.080- 40 2.76 34 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.78 32 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 29 2.77 32 2.77 21 2.77 31 2.78
28 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 42 2.76 33 2.76 37 2.76 22 2.77 27 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.76 48 2.76 26 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.328 0.329 0.158- 31 2.76 22 2.77 35 2.77 43 2.77 27 2.77 34 2.77 37 2.77 42 2.77
39 2.78 49 2.79 51 2.79 50 2.80
34 0.078 0.579 0.158- 27 2.76 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77
36 2.78 53 2.79 55 2.79 51 2.80
35 0.079 0.329 0.158- 22 2.77 33 2.77 34 2.77 24 2.77 39 2.77 20 2.77 51 2.77 36 2.77
46 2.78 44 2.78 58 2.79 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 55 2.77
34 2.78 40 2.78 64 2.80 58 2.80
37 0.578 0.079 0.158- 30 2.76 31 2.76 48 2.77 21 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
36 2.78 55 2.78 54 2.80 56 2.80
41 0.578 0.578 0.158- 25 2.76 18 2.77 42 2.77 44 2.77 43 2.77 36 2.77 19 2.77 38 2.78
45 2.78 64 2.79 62 2.80 60 2.82
42 0.579 0.329 0.158- 29 2.76 31 2.76 48 2.77 25 2.77 41 2.77 44 2.77 37 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.83
43 0.329 0.579 0.158- 25 2.76 27 2.76 33 2.77 41 2.77 26 2.77 42 2.77 47 2.77 34 2.77
45 2.77 53 2.78 49 2.81 62 2.81
44 0.828 0.329 0.158- 24 2.76 29 2.76 42 2.77 41 2.77 48 2.77 36 2.77 46 2.77 18 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.078 0.079 0.157- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.829 0.158- 26 2.76 28 2.77 34 2.77 32 2.77 53 2.77 45 2.77 43 2.77 40 2.77
46 2.77 48 2.78 63 2.79 54 2.80
48 0.828 0.079 0.158- 30 2.76 32 2.76 42 2.77 37 2.77 29 2.77 44 2.77 46 2.77 40 2.77
47 2.78 59 2.79 54 2.80 52 2.82
49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 42 2.79 62 2.79 33 2.79 51 2.81 43 2.81
53 2.81
50 0.412 0.160 0.236- 56 2.76 61 2.77 57 2.78 52 2.78 49 2.78 51 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.77 50 2.78 55 2.79 33 2.79 53 2.80 34 2.80
49 2.81
52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.78 50 2.78 48 2.82 37 2.82
42 2.83
53 0.162 0.663 0.236- 68 2.66 63 2.76 47 2.77 54 2.77 43 2.78 62 2.78 34 2.79 51 2.80
55 2.80 49 2.81
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 48 2.80
40 2.80
55 0.909 0.663 0.236- 64 2.75 56 2.75 36 2.77 54 2.78 58 2.78 40 2.78 51 2.79 34 2.79
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80
37 2.80
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79
36 2.80
59 0.912 0.161 0.237- 54 2.77 58 2.77 57 2.77 60 2.77 52 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.662 0.411 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 64 2.77 62 2.77 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.77 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.27 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80
43 2.81 45 2.81
63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 47 2.79 45 2.80
46 2.80
64 0.662 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80
38 2.81
65 0.565 0.359 0.321- 69 1.59 66 2.07
66 0.447 0.572 0.309- 69 0.97 65 2.07 62 2.27
67 0.253 0.495 0.325- 70 0.98 68 1.53
68 0.116 0.632 0.324- 70 0.98 67 1.53 53 2.66
69 0.429 0.508 0.327- 66 0.97 65 1.59
70 0.157 0.535 0.314- 68 0.98 67 0.98
71 0.607 0.365 0.376-
72 0.314 0.497 0.393-
73 0.455 0.481 0.391-
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.661113470 0.663070090 0.001056100
0.411156770 0.912981310 0.000944720
0.411203090 0.662997810 0.001132020
0.161141410 0.913079990 0.001044260
0.911220350 0.412899570 0.001113250
0.911165100 0.162987100 0.001083600
0.661206320 0.412989890 0.001041180
0.161048170 0.163047310 0.001042910
0.911160620 0.913045290 0.001185080
0.911106430 0.663029660 0.001111390
0.661121830 0.912984830 0.001075060
0.161133020 0.663004920 0.001140010
0.661247580 0.162904020 0.001079020
0.411192250 0.412984180 0.001139010
0.411186340 0.163003370 0.001124680
0.161149730 0.412980380 0.001101700
0.744582000 0.746091720 0.079997050
0.744616900 0.496196630 0.079979880
0.494524840 0.746278950 0.080092240
0.994878680 0.496198350 0.080130980
0.494461350 0.996161130 0.080006470
0.244542060 0.246511370 0.080145700
0.244647590 0.996307740 0.079872060
0.994891320 0.246520390 0.080211670
0.494233310 0.496380260 0.080085720
0.244555530 0.745992810 0.080120500
0.244398330 0.496233270 0.080209890
0.994873000 0.745721950 0.080110520
0.744598810 0.246224770 0.079995760
0.744563700 0.996156700 0.080057340
0.494123650 0.246382770 0.080109340
0.994874300 0.995707700 0.080162440
0.328212840 0.329216490 0.157883780
0.078173760 0.578963670 0.157550840
0.078726190 0.329152850 0.157969290
0.828018010 0.578650520 0.157422370
0.578435930 0.079249900 0.157604660
0.578183580 0.828847450 0.157521070
0.328247580 0.078771680 0.157478050
0.828029520 0.829286520 0.157395460
0.578388960 0.578348890 0.157696440
0.578566170 0.328798850 0.157503400
0.328507850 0.578645200 0.157798900
0.828084610 0.328869540 0.157617540
0.328014030 0.829162050 0.157452270
0.077847100 0.079082900 0.157434300
0.078422550 0.828511550 0.157811390
0.827873430 0.079279480 0.157649980
0.414607330 0.409583980 0.236630350
0.412435450 0.160303450 0.236440910
0.160899100 0.410998000 0.236508160
0.662061840 0.161678150 0.237608630
0.161706800 0.663140850 0.235894290
0.910944030 0.912347990 0.236589470
0.909326550 0.662703100 0.235751070
0.661512420 0.911667950 0.236525690
0.162008870 0.160486490 0.236485880
0.911054730 0.411354880 0.236544520
0.911974490 0.161347760 0.236590880
0.662270950 0.410902480 0.237586860
0.412092570 0.911062780 0.236589810
0.412867670 0.661915230 0.237016700
0.162212120 0.911960630 0.236541980
0.661655860 0.661364060 0.236655460
0.564642250 0.359394870 0.321324400
0.447152470 0.571678310 0.309012570
0.253455470 0.494678930 0.325231540
0.115822900 0.632132930 0.323759570
0.429018270 0.508352500 0.326679020
0.157312230 0.534749440 0.314309510
0.606667890 0.364606460 0.375582140
0.313525590 0.497322460 0.392678600
0.455286380 0.480692010 0.390752060
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 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.66111347 0.66307009 0.00105610
0.41115677 0.91298131 0.00094472
0.41120309 0.66299781 0.00113202
0.16114141 0.91307999 0.00104426
0.91122035 0.41289957 0.00111325
0.91116510 0.16298710 0.00108360
0.66120632 0.41298989 0.00104118
0.16104817 0.16304731 0.00104291
0.91116062 0.91304529 0.00118508
0.91110643 0.66302966 0.00111139
0.66112183 0.91298483 0.00107506
0.16113302 0.66300492 0.00114001
0.66124758 0.16290402 0.00107902
0.41119225 0.41298418 0.00113901
0.41118634 0.16300337 0.00112468
0.16114973 0.41298038 0.00110170
0.74458200 0.74609172 0.07999705
0.74461690 0.49619663 0.07997988
0.49452484 0.74627895 0.08009224
0.99487868 0.49619835 0.08013098
0.49446135 0.99616113 0.08000647
0.24454206 0.24651137 0.08014570
0.24464759 0.99630774 0.07987206
0.99489132 0.24652039 0.08021167
0.49423331 0.49638026 0.08008572
0.24455553 0.74599281 0.08012050
0.24439833 0.49623327 0.08020989
0.99487300 0.74572195 0.08011052
0.74459881 0.24622477 0.07999576
0.74456370 0.99615670 0.08005734
0.49412365 0.24638277 0.08010934
0.99487430 0.99570770 0.08016244
0.32821284 0.32921649 0.15788378
0.07817376 0.57896367 0.15755084
0.07872619 0.32915285 0.15796929
0.82801801 0.57865052 0.15742237
0.57843593 0.07924990 0.15760466
0.57818358 0.82884745 0.15752107
0.32824758 0.07877168 0.15747805
0.82802952 0.82928652 0.15739546
0.57838896 0.57834889 0.15769644
0.57856617 0.32879885 0.15750340
0.32850785 0.57864520 0.15779890
0.82808461 0.32886954 0.15761754
0.32801403 0.82916205 0.15745227
0.07784710 0.07908290 0.15743430
0.07842255 0.82851155 0.15781139
0.82787343 0.07927948 0.15764998
0.41460733 0.40958398 0.23663035
0.41243545 0.16030345 0.23644091
0.16089910 0.41099800 0.23650816
0.66206184 0.16167815 0.23760863
0.16170680 0.66314085 0.23589429
0.91094403 0.91234799 0.23658947
0.90932655 0.66270310 0.23575107
0.66151242 0.91166795 0.23652569
0.16200887 0.16048649 0.23648588
0.91105473 0.41135488 0.23654452
0.91197449 0.16134776 0.23659088
0.66227095 0.41090248 0.23758686
0.41209257 0.91106278 0.23658981
0.41286767 0.66191523 0.23701670
0.16221212 0.91196063 0.23654198
0.66165586 0.66136406 0.23665546
0.56464225 0.35939487 0.32132440
0.44715247 0.57167831 0.30901257
0.25345547 0.49467893 0.32523154
0.11582290 0.63213293 0.32375957
0.42901827 0.50835250 0.32667902
0.15731223 0.53474944 0.31430951
0.60666789 0.36460646 0.37558214
0.31352559 0.49732246 0.39267860
0.45528638 0.48069201 0.39075206
position of ions in cartesian coordinates (Angst):
11.00539372 6.36649163 0.03068225
9.61951917 8.76602332 0.02744639
8.23426187 6.36579763 0.03288791
6.84817113 8.76697080 0.03033827
12.39149588 3.96447027 0.03234260
11.00550623 1.56492658 0.03148119
9.62011624 3.96533748 0.03024879
2.68936930 1.56550469 0.03029905
15.16336607 8.76663762 0.03442943
13.77681631 6.36610344 0.03228856
12.39087608 8.76605711 0.03123309
5.46179965 6.36586590 0.03312004
8.23423536 1.56412888 0.03134813
6.84820382 3.96528265 0.03309099
5.46238237 1.56508280 0.03267467
4.07598657 3.96524617 0.03200704
12.39102708 7.16362684 2.32410724
11.00613326 4.76425002 2.32360841
9.61970648 7.16542453 2.32687274
13.78076990 4.76426654 2.32799823
11.00421175 9.56467739 2.32438091
4.07773641 2.36688790 2.32842588
8.23536453 9.56608507 2.32047598
12.39683294 2.36697451 2.33034247
8.23117361 4.76601315 2.32668332
6.84673576 7.16267715 2.32769376
5.46046357 4.76460182 2.33029076
15.16392834 7.16007648 2.32740382
9.62022638 2.36413610 2.32406976
13.77704671 9.56463486 2.32585881
6.84410942 2.36565314 2.32736954
16.54972606 9.56032377 2.32891222
5.46385754 3.16098413 4.58690460
4.07616031 5.55894077 4.57723189
2.69747144 3.16037308 4.58938887
12.38787191 5.55593405 4.57349952
6.85237858 0.76092080 4.57879549
11.00493677 7.95820899 4.57636700
4.07591461 0.75632916 4.57511716
13.77738746 7.96242474 4.57271772
9.61858775 5.55303794 4.58146192
8.23718448 3.15697414 4.57585364
6.84982368 5.55588297 4.58443863
11.00396211 3.15765287 4.57916968
8.23307619 7.96122964 4.57436819
1.30147498 0.75931735 4.57384612
5.46227462 7.95498384 4.58480149
9.61803095 0.76120482 4.58011214
6.86721763 3.93263551 6.87468238
5.46126425 1.53915942 6.86917869
4.06221864 3.94621227 6.87113246
8.23646743 1.55235865 6.90310377
5.46891461 6.36717104 6.85329806
15.15709931 8.75994247 6.87349471
13.75527270 6.36296796 6.84913717
12.38790645 8.75341304 6.87164175
2.68582470 1.54091688 6.87048518
12.38109675 3.94963887 6.87218881
11.00539226 1.54918640 6.87353568
9.62034823 3.94529514 6.90247130
9.61925901 8.74760248 6.87350459
8.24671567 6.35540320 6.88590678
6.85383687 8.75622322 6.87211502
11.00194985 6.35011112 6.87541188
8.25241887 3.45074294 9.33524880
8.12660401 5.48899013 8.97756044
5.55226276 4.74967777 9.44876064
4.78831361 6.06944736 9.40599636
7.57450855 4.88096505 9.49081342
4.70846120 5.13441623 9.13144932
8.74724308 3.50078221 10.91156700
6.23290839 4.77505972 11.40826040
7.71240591 4.61538185 11.35228977
--------------------------------------------------------------------------------------------------------
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 4626 (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) : 0.4224852E+04 (-0.2538073E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14429.803632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009653 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194504
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404747.04389962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48253825
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00175358
eigenvalues EBANDS = 2482.41065207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.85185913 eV
energy without entropy = 4224.85361271 energy(sigma->0) = 4224.85244366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4326253E+04 (-0.3921495E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14429.803632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009653 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194504
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404747.04389962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48253825
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00037681
eigenvalues EBANDS = -1843.84444040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.40110295 eV
energy without entropy = -101.40147976 energy(sigma->0) = -101.40122855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3229920E+03 (-0.3019700E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14429.803632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009653 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194504
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404747.04389962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48253825
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01182398
eigenvalues EBANDS = -2166.84792471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.39314009 eV
energy without entropy = -424.40496406 energy(sigma->0) = -424.39708141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8626409E+01 (-0.8507783E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14429.803632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009653 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194504
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404747.04389962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48253825
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01202953
eigenvalues EBANDS = -2175.47453890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.01954872 eV
energy without entropy = -433.03157826 energy(sigma->0) = -433.02355857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2961692E+00 (-0.2953876E+00)
number of electron 674.0000009 magnetization 69.8711704
augmentation part 188.2654979 magnetization 53.6419203
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14429.803632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98114E+01 rms(broyden)= 0.98110E+01
rms(prec ) = 0.98901E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194504
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404747.04389962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48253825
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01204361
eigenvalues EBANDS = -2175.77072217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31571791 eV
energy without entropy = -433.32776153 energy(sigma->0) = -433.31973245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9674
total energy-change (2. order) : 0.4376176E+02 (-0.1068321E+02)
number of electron 674.0000009 magnetization 67.5344390
augmentation part 199.9760496 magnetization 51.7993815
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.931361 electrons x Angstroem
Tr[quadrupol] -14416.420348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025377 eV
added-field ion interaction 4.950624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76160E+01 rms(broyden)= 0.76151E+01
rms(prec ) = 0.83344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57753914
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -403898.70361622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70790362
PAW double counting = 51918.31929703 -50210.17387553
entropy T*S EENTRO = 0.00311635
eigenvalues EBANDS = -2899.77477259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.55395493 eV
energy without entropy = -389.55707128 energy(sigma->0) = -389.55499371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11535
total energy-change (2. order) :-0.4390849E+03 (-0.4392567E+02)
number of electron 674.0000008 magnetization 66.1541566
augmentation part 181.1740916 magnetization 45.6276289
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -6.982032 electrons x Angstroem
Tr[quadrupol] -14428.666268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.426173 eV
added-field ion interaction -287.094924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15407E+02 rms(broyden)= 0.15406E+02
rms(prec ) = 0.20840E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5371
0.9509 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1065.13119545
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404747.68149920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.73978812
PAW double counting = 55059.58516435 -53377.17964028
entropy T*S EENTRO = -0.00127632
eigenvalues EBANDS = -2162.72300206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.63881668 eV
energy without entropy = -828.63754036 energy(sigma->0) = -828.63839124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9963
total energy-change (2. order) : 0.3441845E+03 (-0.1002431E+02)
number of electron 674.0000009 magnetization 62.7987634
augmentation part 194.4773050 magnetization 51.0471403
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.995235 electrons x Angstroem
Tr[quadrupol] -14434.863134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028977 eV
added-field ion interaction 40.923160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87937E+01 rms(broyden)= 0.87934E+01
rms(prec ) = 0.99316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5984
1.3284 0.3204 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.54647481
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404595.54123421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.59572499
PAW double counting = 56801.03924620 -55140.97634073
entropy T*S EENTRO = 0.00407196
eigenvalues EBANDS = -2276.61267791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.45428163 eV
energy without entropy = -484.45835359 energy(sigma->0) = -484.45563895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) : 0.6199184E+02 (-0.7395349E+01)
number of electron 674.0000009 magnetization 59.6661304
augmentation part 199.7831066 magnetization 49.8194591
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.922228 electrons x Angstroem
Tr[quadrupol] -14410.284723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024882 eV
added-field ion interaction -37.921174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62724E+01 rms(broyden)= 0.62722E+01
rms(prec ) = 0.86816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
1.7542 0.6747 0.3163 0.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.70623689
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -403845.51209575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.52003367
PAW double counting = 59976.66498558 -58352.34348760
entropy T*S EENTRO = -0.01400340
eigenvalues EBANDS = -2855.97456346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.46244081 eV
energy without entropy = -422.44843741 energy(sigma->0) = -422.45777301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) : 0.5935303E+02 (-0.3135488E+01)
number of electron 674.0000009 magnetization 57.3725374
augmentation part 200.5027304 magnetization 41.6655263
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.405517 electrons x Angstroem
Tr[quadrupol] -14439.815595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057794 eV
added-field ion interaction -41.019400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22986E+01 rms(broyden)= 0.22981E+01
rms(prec ) = 0.25442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
1.9550 0.6246 0.6246 0.3122 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.57509916
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404482.47040990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.03213189
PAW double counting = 60894.31429413 -59268.24968508
entropy T*S EENTRO = -0.01855312
eigenvalues EBANDS = -2163.78273935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10940900 eV
energy without entropy = -363.09085588 energy(sigma->0) = -363.10322463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) :-0.3828171E+01 (-0.1246191E+01)
number of electron 674.0000009 magnetization 56.2230412
augmentation part 201.1410327 magnetization 41.0429409
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.441330 electrons x Angstroem
Tr[quadrupol] -14436.542287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005698 eV
added-field ion interaction -16.830324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21782E+01 rms(broyden)= 0.21779E+01
rms(prec ) = 0.23474E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
2.0927 0.5702 0.5702 0.5580 0.3037 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.81627047
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404403.79115271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08121927
PAW double counting = 61579.53053146 -59960.07888357
entropy T*S EENTRO = -0.00120470
eigenvalues EBANDS = -2259.98481301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.93757952 eV
energy without entropy = -366.93637481 energy(sigma->0) = -366.93717795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) :-0.1059909E+01 (-0.3770006E+00)
number of electron 674.0000009 magnetization 54.6745708
augmentation part 201.0992659 magnetization 37.4487615
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.132551 electrons x Angstroem
Tr[quadrupol] -14435.780447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000514 eV
added-field ion interaction 5.450377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17755E+01 rms(broyden)= 0.17754E+01
rms(prec ) = 0.21659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6776
2.1390 0.6549 0.6549 0.6205 0.1165 0.3064 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.10215599
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404381.15757648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.65665735
PAW double counting = 61753.80313160 -60135.53677011
entropy T*S EENTRO = 0.00317729
eigenvalues EBANDS = -2304.35871731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.99748842 eV
energy without entropy = -368.00066570 energy(sigma->0) = -367.99854751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.3160214E+01 (-0.2696975E+00)
number of electron 674.0000009 magnetization 53.0022068
augmentation part 200.9171446 magnetization 37.4480418
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.435286 electrons x Angstroem
Tr[quadrupol] -14429.936899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005543 eV
added-field ion interaction 12.703632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14062E+01 rms(broyden)= 0.14061E+01
rms(prec ) = 0.15089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
2.0377 0.8473 0.8473 0.5626 0.5626 0.1165 0.2783 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.35038182
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404287.43403548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.06446745
PAW double counting = 61853.02825242 -60235.54311212
entropy T*S EENTRO = -0.00680330
eigenvalues EBANDS = -2405.10730696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.15770291 eV
energy without entropy = -371.15089961 energy(sigma->0) = -371.15543514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) :-0.4560258E+01 (-0.2234919E+00)
number of electron 674.0000009 magnetization 51.7674383
augmentation part 200.7339214 magnetization 35.6639004
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.483250 electrons x Angstroem
Tr[quadrupol] -14426.203598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006832 eV
added-field ion interaction 12.661611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13169E+01 rms(broyden)= 0.13168E+01
rms(prec ) = 0.14567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
1.8667 1.0012 1.0012 0.6060 0.6060 0.1165 0.2706 0.2706 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.30707139
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404224.73682221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.94358740
PAW double counting = 61702.61393322 -60082.89433302
entropy T*S EENTRO = -0.00198242
eigenvalues EBANDS = -2471.43986901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.71796137 eV
energy without entropy = -375.71597895 energy(sigma->0) = -375.71730056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.3414233E+01 (-0.1132867E+00)
number of electron 674.0000009 magnetization 49.2415726
augmentation part 200.5217998 magnetization 33.2521106
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.431365 electrons x Angstroem
Tr[quadrupol] -14426.329046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005444 eV
added-field ion interaction 21.598467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10369E+01 rms(broyden)= 0.10368E+01
rms(prec ) = 0.11719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
1.6725 1.6725 1.0711 0.5642 0.5642 0.5075 0.1165 0.3201 0.3201 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.24531555
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404231.45258576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.59378030
PAW double counting = 61548.16259166 -59926.01957229
entropy T*S EENTRO = -0.00079909
eigenvalues EBANDS = -2477.15137779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.13219415 eV
energy without entropy = -379.13139506 energy(sigma->0) = -379.13192779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.6899450E+01 (-0.2173976E+00)
number of electron 674.0000009 magnetization 47.1870816
augmentation part 200.2961219 magnetization 32.1541258
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.618699 electrons x Angstroem
Tr[quadrupol] -14425.418241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011199 eV
added-field ion interaction 21.748413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10492E+01 rms(broyden)= 0.10492E+01
rms(prec ) = 0.11433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
1.9015 1.9015 0.9175 0.6185 0.6185 0.6693 0.1165 0.3433 0.3073 0.2794
0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.38950713
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404229.91459294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.01916038
PAW double counting = 61556.03174659 -59933.56051499
entropy T*S EENTRO = 0.00259581
eigenvalues EBANDS = -2481.48999935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.03164409 eV
energy without entropy = -386.03423990 energy(sigma->0) = -386.03250936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.3064486E+01 (-0.9579183E-01)
number of electron 674.0000009 magnetization 45.6651011
augmentation part 200.2405479 magnetization 31.0106886
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.706530 electrons x Angstroem
Tr[quadrupol] -14425.339061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014604 eV
added-field ion interaction 39.592027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73125E+00 rms(broyden)= 0.73123E+00
rms(prec ) = 0.78534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
1.9970 1.9970 0.8269 0.8269 0.6648 0.6648 0.4978 0.1165 0.3016 0.2885
0.2885 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.22971572
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404218.61539377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.68719865
PAW double counting = 61584.01001754 -59962.00050616
entropy T*S EENTRO = 0.00164989
eigenvalues EBANDS = -2510.89926510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09612996 eV
energy without entropy = -389.09777985 energy(sigma->0) = -389.09667992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) :-0.2311727E+01 (-0.3457626E-01)
number of electron 674.0000009 magnetization 43.8537604
augmentation part 200.2745084 magnetization 29.6957746
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.707294 electrons x Angstroem
Tr[quadrupol] -14425.324226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014636 eV
added-field ion interaction 43.855460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66493E+00 rms(broyden)= 0.66492E+00
rms(prec ) = 0.70682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
2.0822 2.0822 0.8305 0.8305 0.6866 0.6866 0.5266 0.5266 0.1165 0.3147
0.3147 0.2406 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.49311726
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404211.89772468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.93787907
PAW double counting = 61555.51368423 -59933.55006801
entropy T*S EENTRO = -0.00622164
eigenvalues EBANDS = -2522.38897601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.40785650 eV
energy without entropy = -391.40163487 energy(sigma->0) = -391.40578262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.2277740E+01 (-0.4385418E-01)
number of electron 674.0000009 magnetization 40.2251358
augmentation part 200.2915237 magnetization 26.8048970
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.707755 electrons x Angstroem
Tr[quadrupol] -14425.394949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014655 eV
added-field ion interaction 45.995723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63255E+00 rms(broyden)= 0.63254E+00
rms(prec ) = 0.66592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7764
2.3809 2.1043 1.1949 1.1949 0.6299 0.6299 0.6424 0.6424 0.1165 0.3126
0.3126 0.2044 0.2600 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.63336045
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404209.08968414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.35694541
PAW double counting = 61521.51051201 -59899.46665367
entropy T*S EENTRO = -0.01483503
eigenvalues EBANDS = -2528.10569527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.68559698 eV
energy without entropy = -393.67076195 energy(sigma->0) = -393.68065197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12278
total energy-change (2. order) :-0.3607796E+01 (-0.1181581E+00)
number of electron 674.0000009 magnetization 35.9060141
augmentation part 200.2896652 magnetization 23.9119993
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.721396 electrons x Angstroem
Tr[quadrupol] -14425.509457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015225 eV
added-field ion interaction 42.577441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58404E+00 rms(broyden)= 0.58403E+00
rms(prec ) = 0.60289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
3.1140 1.9884 1.4075 1.4075 0.6368 0.6368 0.6535 0.6535 0.1165 0.3454
0.3071 0.3071 0.2623 0.2035 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.21450884
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404212.86756600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.91688757
PAW double counting = 61459.74695227 -59837.40436484
entropy T*S EENTRO = -0.01733585
eigenvalues EBANDS = -2522.37292795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.29339269 eV
energy without entropy = -397.27605684 energy(sigma->0) = -397.28761407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12477
total energy-change (2. order) :-0.4020312E+01 (-0.1268724E+00)
number of electron 674.0000009 magnetization 31.1415278
augmentation part 200.2029060 magnetization 20.5373749
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.689537 electrons x Angstroem
Tr[quadrupol] -14425.994111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013910 eV
added-field ion interaction 38.639768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45722E+00 rms(broyden)= 0.45720E+00
rms(prec ) = 0.46389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8803
3.9331 2.1973 1.5304 1.5304 0.6474 0.6474 0.6779 0.6779 0.5227 0.1165
0.3253 0.3114 0.3114 0.2485 0.2063 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.27815029
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404223.09155073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.90592475
PAW double counting = 61383.11551763 -59760.21027388
entropy T*S EENTRO = -0.01324597
eigenvalues EBANDS = -2509.78867999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.31370462 eV
energy without entropy = -401.30045865 energy(sigma->0) = -401.30928930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12512
total energy-change (2. order) :-0.4409061E+01 (-0.1304746E+00)
number of electron 674.0000009 magnetization 27.0628217
augmentation part 200.0206429 magnetization 18.1687571
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.543812 electrons x Angstroem
Tr[quadrupol] -14426.833990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008652 eV
added-field ion interaction 23.983618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44700E+00 rms(broyden)= 0.44698E+00
rms(prec ) = 0.46331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
4.6900 2.3091 1.5827 1.5827 0.6527 0.6527 0.7112 0.7112 0.4936 0.4936
0.1165 0.3090 0.3090 0.2869 0.2562 0.2038 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.62725902
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404243.04955008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38096054
PAW double counting = 61283.40483798 -59659.67367117
entropy T*S EENTRO = -0.01776000
eigenvalues EBANDS = -2476.88529558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.72276602 eV
energy without entropy = -405.70500602 energy(sigma->0) = -405.71684602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12219
total energy-change (2. order) :-0.2591000E+01 (-0.8512046E-01)
number of electron 674.0000009 magnetization 24.3858852
augmentation part 199.9113744 magnetization 17.2674446
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.409571 electrons x Angstroem
Tr[quadrupol] -14428.977961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004908 eV
added-field ion interaction 32.727327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46405E+00 rms(broyden)= 0.46404E+00
rms(prec ) = 0.48568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
4.9953 2.3523 1.6112 1.6112 0.7246 0.7246 0.6529 0.6529 0.5359 0.5359
0.1165 0.3092 0.3092 0.2761 0.2761 0.2112 0.2112 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.37471185
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404263.24573215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30535360
PAW double counting = 61203.36395751 -59579.17156080
entropy T*S EENTRO = -0.02860863
eigenvalues EBANDS = -2466.40234102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31376637 eV
energy without entropy = -408.28515774 energy(sigma->0) = -408.30423016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.1139114E+01 (-0.3080615E-01)
number of electron 674.0000009 magnetization 23.5818123
augmentation part 199.8826111 magnetization 17.7753369
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.321210 electrons x Angstroem
Tr[quadrupol] -14430.191685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003018 eV
added-field ion interaction 30.458599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47696E+00 rms(broyden)= 0.47695E+00
rms(prec ) = 0.49029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
4.9798 2.3465 1.6064 1.6064 0.7285 0.7285 0.6523 0.6523 0.5393 0.5393
0.1165 0.3085 0.3085 0.2893 0.2678 0.2183 0.2089 0.1987 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.10787353
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404276.10739002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35204939
PAW double counting = 61160.40615939 -59536.14495458
entropy T*S EENTRO = -0.03185715
eigenvalues EBANDS = -2451.52521396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.45288013 eV
energy without entropy = -409.42102298 energy(sigma->0) = -409.44226108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.2511106E+00 (-0.3557780E-02)
number of electron 674.0000009 magnetization 25.0741304
augmentation part 199.8768862 magnetization 19.7005447
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.308015 electrons x Angstroem
Tr[quadrupol] -14430.587509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002776 eV
added-field ion interaction 31.964437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46980E+00 rms(broyden)= 0.46980E+00
rms(prec ) = 0.47886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
4.9517 2.2972 1.5679 1.5679 0.9653 0.7809 0.7809 0.6471 0.6471 0.5796
0.5796 0.1165 0.3038 0.3038 0.3043 0.3043 0.2464 0.2071 0.2011 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.61395363
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404279.29060416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12691893
PAW double counting = 61149.50749841 -59525.24442281
entropy T*S EENTRO = -0.03109632
eigenvalues EBANDS = -2449.87669173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70399077 eV
energy without entropy = -409.67289445 energy(sigma->0) = -409.69362533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10380
total energy-change (2. order) : 0.4523217E+00 (-0.4218307E-02)
number of electron 674.0000009 magnetization 28.1077250
augmentation part 199.9000562 magnetization 21.7977485
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.364985 electrons x Angstroem
Tr[quadrupol] -14430.363066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003897 eV
added-field ion interaction 40.054424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44435E+00 rms(broyden)= 0.44435E+00
rms(prec ) = 0.45117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9539
5.2548 2.4997 2.2475 1.5737 1.5737 0.8731 0.8731 0.6449 0.6449 0.6118
0.6118 0.4756 0.1165 0.3226 0.3092 0.3092 0.2570 0.2541 0.2057 0.2012
0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.70281896
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404275.42909043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56060296
PAW double counting = 61169.44399232 -59545.21215474
entropy T*S EENTRO = -0.03252655
eigenvalues EBANDS = -2461.77576489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25166909 eV
energy without entropy = -409.21914254 energy(sigma->0) = -409.24082691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12178
total energy-change (2. order) : 0.4418757E+00 (-0.1497281E-01)
number of electron 674.0000009 magnetization 32.2496864
augmentation part 199.9302322 magnetization 24.1023312
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.434053 electrons x Angstroem
Tr[quadrupol] -14429.740866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005512 eV
added-field ion interaction 48.929223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42163E+00 rms(broyden)= 0.42162E+00
rms(prec ) = 0.42963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
6.1901 4.6985 2.3053 1.5949 1.5949 1.0037 1.0037 0.6462 0.6462 0.6704
0.6704 0.5473 0.1165 0.3578 0.3116 0.3052 0.3052 0.2504 0.2504 0.2057
0.2011 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.57600356
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404266.21323189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10404727
PAW double counting = 61216.08891936 -59592.11612927
entropy T*S EENTRO = -0.01759843
eigenvalues EBANDS = -2479.72225730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80979344 eV
energy without entropy = -408.79219500 energy(sigma->0) = -408.80392729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13888
total energy-change (2. order) : 0.5721793E-01 (-0.2614395E-01)
number of electron 674.0000009 magnetization 34.2827515
augmentation part 199.9431574 magnetization 24.4269934
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.459702 electrons x Angstroem
Tr[quadrupol] -14428.775899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006182 eV
added-field ion interaction 53.192124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60109E+00 rms(broyden)= 0.60107E+00
rms(prec ) = 0.63247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
6.1016 5.2020 2.3134 1.5828 1.5828 1.0156 1.0156 0.6462 0.6462 0.6710
0.6710 0.5440 0.1165 0.3617 0.3120 0.3051 0.3051 0.2505 0.2505 0.2057
0.2011 0.1701 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.83823424
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404255.56476587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66668130
PAW double counting = 61254.40540875 -59630.62224662
entropy T*S EENTRO = -0.00549342
eigenvalues EBANDS = -2494.96084715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75257551 eV
energy without entropy = -408.74708209 energy(sigma->0) = -408.75074437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) : 0.5576507E+00 (-0.2949269E-02)
number of electron 674.0000009 magnetization 25.1066555
augmentation part 199.9392600 magnetization 14.8837264
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.497119 electrons x Angstroem
Tr[quadrupol] -14428.378688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007230 eV
added-field ion interaction 57.521597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66852E+00 rms(broyden)= 0.66852E+00
rms(prec ) = 0.68873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
7.8839 2.2904 1.5080 1.5080 1.6884 1.6884 0.9760 0.9760 0.6465 0.6465
0.6741 0.6741 0.5720 0.1165 0.3741 0.3178 0.3058 0.3058 0.2543 0.2543
0.2246 0.2057 0.2011 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.16665925
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404251.41131779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36371845
PAW double counting = 61270.37129421 -59646.55906857
entropy T*S EENTRO = -0.00027141
eigenvalues EBANDS = -2503.61639218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19492476 eV
energy without entropy = -408.19465335 energy(sigma->0) = -408.19483429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14781
total energy-change (2. order) :-0.1912635E+01 (-0.5320974E-01)
number of electron 674.0000009 magnetization 17.2985660
augmentation part 199.9410206 magnetization 9.8506941
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.250800 electrons x Angstroem
Tr[quadrupol] -14430.275013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001840 eV
added-field ion interaction 28.271828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52441E+00 rms(broyden)= 0.52439E+00
rms(prec ) = 0.58494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
11.7417 2.2312 1.8065 1.8065 1.8020 1.8020 1.0407 1.0407 0.6471 0.6471
0.6590 0.6590 0.5668 0.5668 0.1165 0.3444 0.3085 0.3085 0.3075 0.2508
0.2508 0.2056 0.2010 0.2018 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.92228080
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404277.10923883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04787115
PAW double counting = 61192.00806038 -59568.29609854
entropy T*S EENTRO = -0.02178366
eigenvalues EBANDS = -2448.14910458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10756000 eV
energy without entropy = -410.08577634 energy(sigma->0) = -410.10029878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14939
total energy-change (2. order) :-0.9358552E+00 (-0.5045452E-01)
number of electron 674.0000009 magnetization 10.5812816
augmentation part 199.9052240 magnetization 6.6715598
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.012217 electrons x Angstroem
Tr[quadrupol] -14432.799093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -1.304236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56230E+00 rms(broyden)= 0.56228E+00
rms(prec ) = 0.58008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
15.0601 1.8640 1.8640 2.1414 1.9343 1.9343 1.0729 1.0729 0.6477 0.6477
0.6811 0.6811 0.5778 0.5778 0.1165 0.3782 0.3362 0.3087 0.3087 0.3047
0.2499 0.2499 0.2057 0.2011 0.1703 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34805234
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404313.63229931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02555938
PAW double counting = 61130.20327192 -59506.54357078
entropy T*S EENTRO = -0.02544569
eigenvalues EBANDS = -2381.90943629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04341517 eV
energy without entropy = -411.01796948 energy(sigma->0) = -411.03493327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13347
total energy-change (2. order) :-0.8961342E+00 (-0.2288690E-01)
number of electron 674.0000009 magnetization 6.4349211
augmentation part 199.8777848 magnetization 4.8783541
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.195715 electrons x Angstroem
Tr[quadrupol] -14435.045306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001121 eV
added-field ion interaction -19.142527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47521E+00 rms(broyden)= 0.47519E+00
rms(prec ) = 0.48095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
16.4511 2.0965 2.0047 2.0047 1.8220 1.8220 1.0573 1.0573 0.6476 0.6476
0.7060 0.7060 0.5807 0.5807 0.1165 0.3769 0.3686 0.3075 0.3075 0.3098
0.2533 0.2457 0.2256 0.1702 0.2055 0.2013 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.50864542
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404339.41068487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05655030
PAW double counting = 61109.21648849 -59485.81967306
entropy T*S EENTRO = 0.00841328
eigenvalues EBANDS = -2337.98974218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93954934 eV
energy without entropy = -411.94796262 energy(sigma->0) = -411.94235377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.5934534E+00 (-0.5869203E-02)
number of electron 674.0000009 magnetization 5.7072046
augmentation part 199.8987493 magnetization 4.6456439
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.275576 electrons x Angstroem
Tr[quadrupol] -14436.169111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002222 eV
added-field ion interaction -25.309164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28548E+00 rms(broyden)= 0.28547E+00
rms(prec ) = 0.29254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
16.7014 2.0895 2.0306 2.0306 1.8049 1.8049 1.0526 1.0526 0.6477 0.6477
0.7124 0.7124 0.5797 0.5797 0.1165 0.3536 0.3536 0.3088 0.3088 0.3067
0.2372 0.2372 0.2503 0.2493 0.2057 0.2011 0.1704 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.34090635
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404344.78101575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34200135
PAW double counting = 61104.68124196 -59481.58447538
entropy T*S EENTRO = 0.01467425
eigenvalues EBANDS = -2326.03678879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53300274 eV
energy without entropy = -412.54767699 energy(sigma->0) = -412.53789415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) :-0.1845156E+00 (-0.8478308E-03)
number of electron 674.0000009 magnetization 5.5925611
augmentation part 199.9130863 magnetization 4.6276807
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.293692 electrons x Angstroem
Tr[quadrupol] -14436.324987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002523 eV
added-field ion interaction -26.096697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24929E+00 rms(broyden)= 0.24929E+00
rms(prec ) = 0.25613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
17.2308 2.0915 2.0915 2.0460 1.8434 1.8434 1.0469 1.0469 0.6492 0.6492
0.6490 0.6490 0.7100 0.7100 0.5873 0.5873 0.1165 0.3989 0.3366 0.3090
0.3090 0.3050 0.2517 0.2490 0.2403 0.2057 0.2011 0.1703 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.55307174
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404342.40291898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12214079
PAW double counting = 61106.78220037 -59483.79118515
entropy T*S EENTRO = 0.01177912
eigenvalues EBANDS = -2327.48305955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71751837 eV
energy without entropy = -412.72929749 energy(sigma->0) = -412.72144474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.1144409E+00 (-0.8094507E-03)
number of electron 674.0000009 magnetization 5.6368157
augmentation part 199.9400629 magnetization 4.7067757
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.295030 electrons x Angstroem
Tr[quadrupol] -14436.195870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002546 eV
added-field ion interaction -25.335345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24101E+00 rms(broyden)= 0.24101E+00
rms(prec ) = 0.25045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
18.9465 2.2216 2.2216 1.8627 1.8627 1.6765 1.1962 1.1962 1.0348 1.0348
0.6470 0.6470 0.7039 0.7039 0.5840 0.5840 0.4830 0.1165 0.3479 0.3086
0.3086 0.3099 0.2783 0.2495 0.2495 0.2057 0.2011 0.1907 0.1703 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.31440087
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404333.42341362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96519629
PAW double counting = 61118.50144319 -59495.70670633
entropy T*S EENTRO = 0.01063028
eigenvalues EBANDS = -2336.98396318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83195924 eV
energy without entropy = -412.84258951 energy(sigma->0) = -412.83550266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12141
total energy-change (2. order) :-0.2168096E+00 (-0.2690390E-02)
number of electron 674.0000009 magnetization 4.7215331
augmentation part 200.0148478 magnetization 3.8439010
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.249163 electrons x Angstroem
Tr[quadrupol] -14435.582141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001816 eV
added-field ion interaction -20.653166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21998E+00 rms(broyden)= 0.21997E+00
rms(prec ) = 0.22912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
20.3301 2.4357 2.4357 1.5904 1.5904 1.5543 1.5543 1.3868 1.0592 1.0592
0.6468 0.6468 0.6756 0.6756 0.5720 0.5720 0.5028 0.1165 0.3898 0.3284
0.3073 0.3073 0.3126 0.2618 0.2495 0.2495 0.2057 0.2012 0.1906 0.1703
0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.99731060
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404305.29033606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58650188
PAW double counting = 61158.19684203 -59536.02103280
entropy T*S EENTRO = 0.01080238
eigenvalues EBANDS = -2369.01931013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04876883 eV
energy without entropy = -413.05957121 energy(sigma->0) = -413.05236962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.7561662E-01 (-0.1345949E-02)
number of electron 674.0000009 magnetization 3.4921659
augmentation part 200.0518501 magnetization 2.7443858
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.229409 electrons x Angstroem
Tr[quadrupol] -14435.395945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001540 eV
added-field ion interaction -18.331218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15617E+00 rms(broyden)= 0.15617E+00
rms(prec ) = 0.16065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
21.9476 2.6638 2.6638 1.5052 1.5052 1.6127 1.6127 1.4374 1.1254 1.1254
0.6455 0.6455 0.6809 0.6809 0.6206 0.6206 0.5312 0.5312 0.1165 0.3578
0.3204 0.3077 0.3077 0.3011 0.2552 0.2491 0.2491 0.2057 0.2011 0.1908
0.1703 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.31953462
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404290.32412235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36868113
PAW double counting = 61170.41024146 -59548.55589187
entropy T*S EENTRO = 0.00779000
eigenvalues EBANDS = -2385.84107170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12438545 eV
energy without entropy = -413.13217545 energy(sigma->0) = -413.12698212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10797
total energy-change (2. order) :-0.1491166E+00 (-0.9433439E-03)
number of electron 674.0000009 magnetization 2.8919947
augmentation part 200.0798387 magnetization 2.3410855
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.204453 electrons x Angstroem
Tr[quadrupol] -14435.120253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001223 eV
added-field ion interaction -15.727081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11149E+00 rms(broyden)= 0.11149E+00
rms(prec ) = 0.11610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
22.4839 2.7653 2.7653 1.5046 1.5046 1.6452 1.6452 1.5723 1.1193 1.1193
0.6442 0.6442 0.6870 0.6870 0.6347 0.6347 0.5483 0.5483 0.4380 0.1165
0.3450 0.3082 0.3082 0.3127 0.2902 0.2532 0.2475 0.2475 0.2057 0.2012
0.1907 0.1703 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.92398870
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404273.25696905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09683035
PAW double counting = 61162.87875323 -59541.12509602
entropy T*S EENTRO = 0.00378766
eigenvalues EBANDS = -2405.28525019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27350205 eV
energy without entropy = -413.27728971 energy(sigma->0) = -413.27476461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10584
total energy-change (2. order) :-0.1052697E+00 (-0.5563588E-03)
number of electron 674.0000009 magnetization 2.5000398
augmentation part 200.0958626 magnetization 2.0595645
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.171148 electrons x Angstroem
Tr[quadrupol] -14434.684930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000857 eV
added-field ion interaction -12.654517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98854E-01 rms(broyden)= 0.98853E-01
rms(prec ) = 0.10640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
22.7276 2.8927 2.8927 1.7143 1.6807 1.6807 1.5109 1.5109 1.0654 1.0654
0.7038 0.7038 0.6446 0.6446 0.7082 0.7082 0.5901 0.5901 0.5002 0.1165
0.3528 0.3073 0.3073 0.3187 0.3028 0.2576 0.2499 0.2484 0.2012 0.2057
0.2080 0.1908 0.1703 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.99691875
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404257.06486977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91654792
PAW double counting = 61159.14565879 -59537.42074895
entropy T*S EENTRO = 0.00208515
eigenvalues EBANDS = -2424.44481693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37877178 eV
energy without entropy = -413.38085692 energy(sigma->0) = -413.37946683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.9627283E-01 (-0.6020816E-03)
number of electron 674.0000009 magnetization 2.0170787
augmentation part 200.1105197 magnetization 1.6571989
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.122169 electrons x Angstroem
Tr[quadrupol] -14433.979349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction -8.668549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87245E-01 rms(broyden)= 0.87243E-01
rms(prec ) = 0.95933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
22.9106 3.1123 3.1123 1.8881 1.6698 1.6698 1.5229 1.5229 0.9245 0.9245
0.8699 0.8699 0.7458 0.7458 0.6458 0.6458 0.6151 0.6151 0.5123 0.1165
0.3934 0.3439 0.3078 0.3078 0.3127 0.2919 0.2537 0.2483 0.2483 0.2057
0.2011 0.1907 0.1703 0.1711 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.98330731
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404235.94291393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74350663
PAW double counting = 61160.59313842 -59538.90953776
entropy T*S EENTRO = 0.00110482
eigenvalues EBANDS = -2449.43410337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47504461 eV
energy without entropy = -413.47614942 energy(sigma->0) = -413.47541288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11952
total energy-change (2. order) :-0.1011330E+00 (-0.1116242E-02)
number of electron 674.0000009 magnetization 1.2887967
augmentation part 200.1286346 magnetization 1.0315146
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.042592 electrons x Angstroem
Tr[quadrupol] -14432.750531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -2.640875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66634E-01 rms(broyden)= 0.66631E-01
rms(prec ) = 0.72486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
23.3884 3.3947 3.3947 2.2365 1.5436 1.5436 1.5733 1.5733 1.1553 1.0427
1.0427 0.7160 0.7160 0.6458 0.6458 0.7458 0.6449 0.6449 0.5288 0.5288
0.1165 0.3534 0.3073 0.3073 0.3226 0.3081 0.2762 0.2496 0.2496 0.2468
0.2057 0.2012 0.1908 0.1722 0.1701 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01136411
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404202.70667355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53197818
PAW double counting = 61165.30947426 -59543.67710152
entropy T*S EENTRO = -0.00006606
eigenvalues EBANDS = -2488.53560626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57617758 eV
energy without entropy = -413.57611151 energy(sigma->0) = -413.57615555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12139
total energy-change (2. order) :-0.1145757E+00 (-0.1240376E-02)
number of electron 674.0000009 magnetization 0.6409903
augmentation part 200.1451651 magnetization 0.5227205
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.041085 electrons x Angstroem
Tr[quadrupol] -14431.347987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 2.179727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47428E-01 rms(broyden)= 0.47424E-01
rms(prec ) = 0.51066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
23.7635 3.4304 3.4304 2.8226 1.5518 1.5518 1.5510 1.5510 1.3090 1.0544
1.0544 0.6455 0.6455 0.6932 0.6932 0.7322 0.7322 0.6417 0.5780 0.5780
0.4173 0.1165 0.3506 0.3078 0.3078 0.3169 0.3013 0.2702 0.2499 0.2499
0.2446 0.2057 0.2011 0.1908 0.1722 0.1702 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83196975
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404167.96157351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30193616
PAW double counting = 61167.64906402 -59546.03900172
entropy T*S EENTRO = -0.00107587
eigenvalues EBANDS = -2527.96252542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69075332 eV
energy without entropy = -413.68967745 energy(sigma->0) = -413.69039470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11838
total energy-change (2. order) :-0.1183536E+00 (-0.1105369E-02)
number of electron 674.0000009 magnetization 0.2849692
augmentation part 200.1564514 magnetization 0.2740361
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.113997 electrons x Angstroem
Tr[quadrupol] -14429.917409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction 3.667067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35741E-01 rms(broyden)= 0.35739E-01
rms(prec ) = 0.38085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
24.0282 4.9644 2.9239 2.9239 1.5543 1.5543 1.5681 1.5681 1.6046 1.0505
1.0505 0.9041 0.9041 0.6455 0.6455 0.7017 0.7017 0.6249 0.6249 0.5309
0.5309 0.1165 0.3735 0.3472 0.3076 0.3076 0.3124 0.2992 0.2669 0.2498
0.2498 0.2439 0.2057 0.2011 0.1908 0.1721 0.1702 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.31897980
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404137.36838670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09181324
PAW double counting = 61168.73688294 -59547.11282183
entropy T*S EENTRO = -0.00114926
eigenvalues EBANDS = -2559.96487834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80910689 eV
energy without entropy = -413.80795763 energy(sigma->0) = -413.80872380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11957
total energy-change (2. order) :-0.9316395E-01 (-0.1046577E-02)
number of electron 674.0000009 magnetization 0.0352086
augmentation part 200.1631994 magnetization 0.0627121
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.146216 electrons x Angstroem
Tr[quadrupol] -14428.853168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000625 eV
added-field ion interaction 10.811062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47041E-01 rms(broyden)= 0.47040E-01
rms(prec ) = 0.58778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
24.2625 5.7406 2.9056 2.9056 1.5534 1.5534 1.7211 1.5988 1.5988 1.0412
1.0412 1.0024 1.0024 0.7070 0.7070 0.6456 0.6456 0.6339 0.6339 0.5544
0.5544 0.4399 0.1165 0.3500 0.3071 0.3071 0.3227 0.3140 0.2999 0.2641
0.2497 0.2497 0.2435 0.2057 0.2011 0.1908 0.1721 0.1702 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.46272936
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404111.27486958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.93903178
PAW double counting = 61175.68956214 -59554.07878614
entropy T*S EENTRO = -0.00144206
eigenvalues EBANDS = -2593.12894961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90227084 eV
energy without entropy = -413.90082878 energy(sigma->0) = -413.90179015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.1710302E-01 (-0.3394046E-03)
number of electron 674.0000009 magnetization -0.1600108
augmentation part 200.1588470 magnetization -0.1054316
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.149425 electrons x Angstroem
Tr[quadrupol] -14428.563429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000653 eV
added-field ion interaction 13.723360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30734E-01 rms(broyden)= 0.30733E-01
rms(prec ) = 0.36795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
24.6594 7.2654 2.8663 2.8663 2.0262 1.5513 1.5513 1.6361 1.6361 1.1030
1.1030 1.0237 1.0237 0.6455 0.6455 0.7042 0.7042 0.6790 0.6790 0.5860
0.5860 0.5231 0.1165 0.3797 0.3491 0.3068 0.3068 0.3157 0.3157 0.2897
0.2636 0.2497 0.2497 0.2435 0.2057 0.2011 0.1908 0.1721 0.1702 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.37499888
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404104.20079927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91729985
PAW double counting = 61177.71479607 -59556.08467623
entropy T*S EENTRO = -0.00123400
eigenvalues EBANDS = -2603.13021243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91937386 eV
energy without entropy = -413.91813986 energy(sigma->0) = -413.91896253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.5773696E-01 (-0.3380319E-03)
number of electron 674.0000009 magnetization -0.1720987
augmentation part 200.1555457 magnetization -0.0928507
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.154037 electrons x Angstroem
Tr[quadrupol] -14428.418040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000694 eV
added-field ion interaction 15.525658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30612E-01 rms(broyden)= 0.30611E-01
rms(prec ) = 0.34524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
24.7491 8.2958 2.8765 2.8765 2.1550 1.5514 1.5514 1.6026 1.6026 1.1625
1.1625 0.9981 0.9981 0.6455 0.6455 0.7022 0.7022 0.6875 0.6875 0.6149
0.6149 0.5361 0.4245 0.1165 0.3440 0.3440 0.3071 0.3071 0.3178 0.2978
0.2735 0.2609 0.2496 0.2496 0.2432 0.2057 0.2011 0.1908 0.1721 0.1702
0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.17725686
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404100.92886908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86788833
PAW double counting = 61178.65496041 -59557.02018214
entropy T*S EENTRO = -0.00092718
eigenvalues EBANDS = -2608.21769129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97711082 eV
energy without entropy = -413.97618364 energy(sigma->0) = -413.97680176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11140
total energy-change (2. order) :-0.3725129E-01 (-0.1842777E-03)
number of electron 674.0000009 magnetization -0.0858685
augmentation part 200.1564876 magnetization -0.0129798
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.160393 electrons x Angstroem
Tr[quadrupol] -14428.131094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000753 eV
added-field ion interaction 16.644820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22723E-01 rms(broyden)= 0.22722E-01
rms(prec ) = 0.24165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
24.6721 9.0611 3.0568 3.0568 2.0286 1.5534 1.5534 1.5542 1.5542 1.2448
1.2448 1.0211 1.0211 0.8067 0.8067 0.7129 0.7129 0.6455 0.6455 0.6337
0.6337 0.5523 0.5523 0.1165 0.4004 0.3566 0.3391 0.3071 0.3071 0.3156
0.2962 0.2674 0.2504 0.2504 0.2467 0.2437 0.2057 0.2011 0.1908 0.1721
0.1702 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.29635972
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404095.72698315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82569911
PAW double counting = 61180.64237529 -59559.02881545
entropy T*S EENTRO = -0.00118989
eigenvalues EBANDS = -2614.51226102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01436211 eV
energy without entropy = -414.01317222 energy(sigma->0) = -414.01396548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11289
total energy-change (2. order) :-0.3965399E-01 (-0.1344507E-03)
number of electron 674.0000009 magnetization -0.0680039
augmentation part 200.1536001 magnetization -0.0210164
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.152856 electrons x Angstroem
Tr[quadrupol] -14428.006013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000684 eV
added-field ion interaction 15.862753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19050E-01 rms(broyden)= 0.19049E-01
rms(prec ) = 0.21885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
24.6441 9.4216 3.2257 3.2257 1.8166 1.8166 1.5542 1.5542 1.5638 1.5638
1.0274 1.0274 0.9442 0.9442 0.8654 0.7144 0.7144 0.6456 0.6456 0.6173
0.6173 0.5771 0.5771 0.4359 0.1165 0.3720 0.3720 0.3348 0.3073 0.3073
0.3141 0.2953 0.2057 0.2011 0.2672 0.2501 0.2501 0.2434 0.2461 0.1908
0.1721 0.1702 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.51436214
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404096.06493803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80200363
PAW double counting = 61179.62309588 -59557.99432077
entropy T*S EENTRO = -0.00129177
eigenvalues EBANDS = -2613.42338044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05401610 eV
energy without entropy = -414.05272432 energy(sigma->0) = -414.05358551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10895
total energy-change (2. order) :-0.2366467E-01 (-0.6512303E-04)
number of electron 674.0000009 magnetization -0.0461616
augmentation part 200.1485385 magnetization -0.0096794
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.140408 electrons x Angstroem
Tr[quadrupol] -14428.055215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000577 eV
added-field ion interaction 14.570873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10869E-01 rms(broyden)= 0.10868E-01
rms(prec ) = 0.11807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
24.5401 9.9291 3.3714 3.3714 2.0038 2.0038 1.5543 1.5543 1.6020 1.6020
1.0590 1.0590 1.0596 0.9831 0.9831 0.7111 0.7111 0.6456 0.6456 0.6312
0.6312 0.6084 0.6084 0.5307 0.4384 0.1165 0.3702 0.3501 0.3072 0.3072
0.3219 0.3106 0.2943 0.2057 0.2011 0.2665 0.2499 0.2499 0.2439 0.2439
0.1908 0.1721 0.1702 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.22258858
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404099.75405320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80152173
PAW double counting = 61176.93575334 -59555.27616346
entropy T*S EENTRO = -0.00113615
eigenvalues EBANDS = -2608.49664488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07768077 eV
energy without entropy = -414.07654462 energy(sigma->0) = -414.07730205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.3438261E-01 (-0.7055212E-04)
number of electron 674.0000009 magnetization -0.0124564
augmentation part 200.1452855 magnetization 0.0142957
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.125108 electrons x Angstroem
Tr[quadrupol] -14428.112924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction 13.356432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83576E-02 rms(broyden)= 0.83568E-02
rms(prec ) = 0.91620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
24.4147 10.1885 2.9482 2.5558 1.6251 1.6251 1.8047 1.8047 1.3267 1.1041
1.1041 0.9667 0.9667 0.7893 0.7893 0.6953 0.6953 0.6094 0.6094 0.5447
0.4061 0.3980 0.3493 0.3493 0.1597 0.1597 0.3124 0.3028 0.2967 0.2967
0.1696 0.1722 0.1913 0.2030 0.2030 0.2665 0.2499 0.2499 0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.00826624
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404103.42124633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78978147
PAW double counting = 61175.57131659 -59553.90233102
entropy T*S EENTRO = -0.00108789
eigenvalues EBANDS = -2603.64721573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11206338 eV
energy without entropy = -414.11097549 energy(sigma->0) = -414.11170075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11343
total energy-change (2. order) :-0.2304113E-01 (-0.4621224E-04)
number of electron 674.0000009 magnetization -0.0254639
augmentation part 200.1415225 magnetization -0.0117855
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.110408 electrons x Angstroem
Tr[quadrupol] -14428.160822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction 12.116499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96130E-02 rms(broyden)= 0.96120E-02
rms(prec ) = 0.13209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
24.3715 10.9409 3.1346 2.7192 1.6157 1.6157 1.8095 1.8095 1.3572 1.1666
1.1666 0.9375 0.9375 0.8024 0.8024 0.8475 0.7006 0.7006 0.6406 0.5561
0.5056 0.3892 0.3618 0.3567 0.1505 0.1608 0.3158 0.3158 0.2959 0.2959
0.1696 0.1722 0.1912 0.2023 0.2040 0.2776 0.2665 0.2500 0.2500 0.2437
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.76843472
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404106.79464120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78500785
PAW double counting = 61172.91992691 -59551.22491455
entropy T*S EENTRO = -0.00106853
eigenvalues EBANDS = -2599.07830298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.13510451 eV
energy without entropy = -414.13403598 energy(sigma->0) = -414.13474833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) :-0.2110276E-01 (-0.1996898E-04)
number of electron 674.0000009 magnetization -0.0440959
augmentation part 200.1402807 magnetization -0.0299617
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.103963 electrons x Angstroem
Tr[quadrupol] -14428.195738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 11.719368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53261E-02 rms(broyden)= 0.53257E-02
rms(prec ) = 0.68260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5697
24.3969 11.5171 3.3589 2.7357 1.6059 1.6059 1.8266 1.8266 1.3038 1.3038
1.1583 1.1583 0.9582 0.9582 0.7893 0.7893 0.6863 0.6863 0.6000 0.6000
0.5163 0.4709 0.3888 0.3519 0.3519 0.1440 0.3130 0.3130 0.2962 0.2962
0.1634 0.1722 0.1695 0.1911 0.2020 0.2046 0.2665 0.2632 0.2510 0.2489
0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.37134413
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404108.17904636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77074219
PAW double counting = 61173.64782545 -59551.96094743
entropy T*S EENTRO = -0.00103090
eigenvalues EBANDS = -2597.29554763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15620727 eV
energy without entropy = -414.15517637 energy(sigma->0) = -414.15586363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9119
total energy-change (2. order) :-0.6910404E-02 (-0.8777006E-05)
number of electron 674.0000009 magnetization -0.0431951
augmentation part 200.1400486 magnetization -0.0265334
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.099419 electrons x Angstroem
Tr[quadrupol] -14428.218715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction 11.207131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37957E-02 rms(broyden)= 0.37953E-02
rms(prec ) = 0.40174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5617
24.4163 11.7955 3.5197 2.6360 1.6116 1.6116 1.9741 1.6668 1.6668 1.3156
1.1431 1.1431 0.9356 0.9356 0.7889 0.7889 0.7277 0.7277 0.6474 0.6474
0.5468 0.5182 0.1274 0.3880 0.3741 0.3546 0.1661 0.1694 0.1721 0.1910
0.2017 0.2049 0.3227 0.3183 0.3004 0.2971 0.2971 0.2665 0.2437 0.2437
0.2490 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.85913418
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404109.18719403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76691669
PAW double counting = 61174.08570953 -59552.40550309
entropy T*S EENTRO = -0.00101036
eigenvalues EBANDS = -2595.77162386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16311767 eV
energy without entropy = -414.16210731 energy(sigma->0) = -414.16278088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7931
total energy-change (2. order) :-0.2013387E-02 (-0.3556172E-05)
number of electron 674.0000009 magnetization -0.0378966
augmentation part 200.1404992 magnetization -0.0229928
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.095085 electrons x Angstroem
Tr[quadrupol] -14428.228236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction 10.718600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35393E-02 rms(broyden)= 0.35390E-02
rms(prec ) = 0.45987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
24.4174 11.9181 3.8452 2.7012 1.6263 1.6263 1.8922 1.6670 1.6670 1.5062
1.1418 1.1418 0.9243 0.9243 0.7855 0.7855 0.9196 0.6992 0.6752 0.6752
0.6087 0.5384 0.5179 0.1334 0.3859 0.3617 0.3566 0.1659 0.1694 0.1721
0.1911 0.2015 0.2050 0.3217 0.3112 0.3027 0.2980 0.2980 0.2665 0.2506
0.2491 0.2464 0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.37062818
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404109.87363128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76606696
PAW double counting = 61173.91857615 -59552.23979755
entropy T*S EENTRO = -0.00101309
eigenvalues EBANDS = -2594.59641370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16513106 eV
energy without entropy = -414.16411797 energy(sigma->0) = -414.16479336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7275
total energy-change (2. order) :-0.1356487E-02 (-0.2109889E-05)
number of electron 674.0000009 magnetization -0.0036236
augmentation part 200.1406531 magnetization 0.0090187
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.090629 electrons x Angstroem
Tr[quadrupol] -14428.156959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction 8.053091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27369E-02 rms(broyden)= 0.27367E-02
rms(prec ) = 0.34649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
14.3242 11.0182 3.8683 2.6102 2.3839 1.3128 1.3128 1.5646 1.3918 1.3918
1.0267 0.7952 0.7952 0.7365 0.7365 0.7458 0.6769 0.5584 0.5584 0.4968
0.1088 0.3991 0.3769 0.3632 0.1674 0.1694 0.1721 0.2013 0.1910 0.3310
0.3081 0.3081 0.3037 0.2945 0.2664 0.2422 0.2422 0.2490 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.70514364
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404111.08046366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76701696
PAW double counting = 61173.79671837 -59552.11973171
entropy T*S EENTRO = -0.00102108
eigenvalues EBANDS = -2590.72460332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16648754 eV
energy without entropy = -414.16546646 energy(sigma->0) = -414.16614718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6924
total energy-change (2. order) :-0.2445884E-03 (-0.1887301E-05)
number of electron 674.0000009 magnetization -0.0146522
augmentation part 200.1407638 magnetization -0.0098186
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.086411 electrons x Angstroem
Tr[quadrupol] -14428.145227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 6.646943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29792E-02 rms(broyden)= 0.29789E-02
rms(prec ) = 0.41531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
14.3587 11.2387 3.9038 2.6167 2.2092 1.9396 1.3402 1.3402 1.4909 1.4909
0.7997 0.7997 0.9288 0.9288 0.6999 0.6999 0.7281 0.6543 0.5534 0.5417
0.5077 0.1100 0.3764 0.3652 0.3474 0.1674 0.1694 0.1721 0.1911 0.2015
0.3313 0.3078 0.3078 0.2971 0.2953 0.2664 0.2425 0.2425 0.2492 0.2475
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29901758
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404112.23022582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76983425
PAW double counting = 61173.73051210 -59552.05400758
entropy T*S EENTRO = -0.00102384
eigenvalues EBANDS = -2588.17129209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16673213 eV
energy without entropy = -414.16570829 energy(sigma->0) = -414.16639085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6657
total energy-change (2. order) :-0.8293832E-03 (-0.1036201E-05)
number of electron 674.0000009 magnetization -0.0222578
augmentation part 200.1403966 magnetization -0.0163652
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.082473 electrons x Angstroem
Tr[quadrupol] -14428.247927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 7.574362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21920E-02 rms(broyden)= 0.21916E-02
rms(prec ) = 0.30344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
14.3155 11.3818 4.0226 2.6291 2.1971 2.1971 1.3669 1.3669 1.5373 1.5373
0.9871 0.9871 0.8076 0.8076 0.7345 0.7345 0.7282 0.6679 0.5592 0.5299
0.5299 0.1099 0.4206 0.3697 0.3697 0.1674 0.1694 0.1721 0.1911 0.2015
0.3317 0.3107 0.3107 0.3018 0.2955 0.2943 0.2665 0.2422 0.2422 0.2496
0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.22645573
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404113.16876145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77084367
PAW double counting = 61173.51857382 -59551.84100892
entropy T*S EENTRO = -0.00102969
eigenvalues EBANDS = -2588.16308794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16756152 eV
energy without entropy = -414.16653183 energy(sigma->0) = -414.16721829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6512
total energy-change (2. order) :-0.4044077E-03 (-0.5948987E-06)
number of electron 674.0000009 magnetization -0.0201255
augmentation part 200.1403590 magnetization -0.0131305
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.080033 electrons x Angstroem
Tr[quadrupol] -14428.300909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 7.827929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13245E-02 rms(broyden)= 0.13240E-02
rms(prec ) = 0.14903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
14.6183 11.6173 4.1500 2.6276 2.3319 2.3319 1.3404 1.3404 1.5604 1.5604
1.0780 0.7980 0.7980 0.8193 0.8193 0.6853 0.6853 0.7263 0.6546 0.5631
0.5496 0.4898 0.1050 0.3713 0.3713 0.3657 0.1675 0.1694 0.1721 0.1910
0.2015 0.3301 0.3082 0.3082 0.3023 0.2956 0.2823 0.2665 0.2422 0.2422
0.2495 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.48003388
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404113.80340472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77164082
PAW double counting = 61173.30576697 -59551.62765128
entropy T*S EENTRO = -0.00101572
eigenvalues EBANDS = -2587.78378915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16796592 eV
energy without entropy = -414.16695021 energy(sigma->0) = -414.16762735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5747
total energy-change (2. order) :-0.1352769E-03 (-0.3677578E-06)
number of electron 674.0000009 magnetization -0.0159962
augmentation part 200.1405017 magnetization -0.0097860
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.080580 electrons x Angstroem
Tr[quadrupol] -14428.083674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 3.313388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16003E-02 rms(broyden)= 0.15999E-02
rms(prec ) = 0.20923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
15.3752 11.8614 4.1446 2.6579 2.3738 2.3738 1.3081 1.3081 1.6168 1.6168
1.0742 0.8028 0.8028 0.8748 0.8748 0.6930 0.6930 0.7254 0.6653 0.5592
0.5490 0.5356 0.0739 0.3963 0.3691 0.3691 0.3565 0.1686 0.1693 0.1721
0.1908 0.2011 0.3299 0.3093 0.3093 0.2715 0.2664 0.2422 0.2422 0.2466
0.2466 0.2494 0.3002 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.96549075
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404114.11366395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77185698
PAW double counting = 61173.18268349 -59551.50412249
entropy T*S EENTRO = -0.00100245
eigenvalues EBANDS = -2582.95979679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16810120 eV
energy without entropy = -414.16709875 energy(sigma->0) = -414.16776705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4375
total energy-change (2. order) : 0.8536343E-05 (-0.1083412E-06)
number of electron 674.0000009 magnetization -0.0159962
augmentation part 200.1405017 magnetization -0.0097860
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.081305 electrons x Angstroem
Tr[quadrupol] -14427.973523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 1.159929 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81202853
Ewald energy TEWEN = 354248.53981996
-Hartree energ DENC = -404114.12710747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77171002
PAW double counting = 61173.17291435 -59551.49394284
entropy T*S EENTRO = -0.00100740
eigenvalues EBANDS = -2580.79314113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16809266 eV
energy without entropy = -414.16708527 energy(sigma->0) = -414.16775686
--------------------------------------------------------------------------------------------------------
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 -73.9516 2 -73.9418 3 -73.9522 4 -73.9434 5 -73.9469
6 -73.9380 7 -73.9462 8 -73.9445 9 -73.9503 10 -73.9468
11 -73.9520 12 -73.9470 13 -73.9476 14 -73.9495 15 -73.9488
16 -73.9448 17 -74.4764 18 -74.4715 19 -74.4660 20 -74.4646
21 -74.4629 22 -74.4656 23 -74.4593 24 -74.4707 25 -74.4667
26 -74.4640 27 -74.4641 28 -74.4677 29 -74.4766 30 -74.4784
31 -74.4641 32 -74.4755 33 -74.4757 34 -74.4578 35 -74.4967
36 -74.4755 37 -74.4608 38 -74.4674 39 -74.4682 40 -74.4773
41 -74.4540 42 -74.4554 43 -74.4510 44 -74.4535 45 -74.4499
46 -74.4685 47 -74.5041 48 -74.4551 49 -73.9521 50 -73.9414
51 -73.9706 52 -73.9417 53 -73.9967 54 -73.9407 55 -73.9473
56 -73.9660 57 -73.9497 58 -73.9437 59 -73.9592 60 -73.9502
61 -73.9653 62 -73.9262 63 -73.9546 64 -73.9683 65 -38.2585
66 -40.4634 67 -39.7206 68 -40.2114 69 -76.8896 70 -76.4945
71 -76.1307 72 -76.0427 73 -94.7095
E-fermi : -0.2948 XC(G=0): -5.1358 alpha+bet : -5.3821
Fermi energy: -0.2948241030
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5484 1.00000
2 -21.0251 1.00000
3 -20.4410 1.00000
4 -19.8579 1.00000
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328 -0.2523 -0.00205
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335 -0.2344 -0.03542
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351 0.0131 -0.00000
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386 2.4365 0.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.81750
E6 (eV) : -20.0082
E8 (eV) : -17.8093
% E8 : 47.09
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389881.30941388992.67204************ -431.80008 -108.40524 83.61819
Hartree400032.64622399363.77862************ -291.09764 -104.75678 93.54094
E(xc) -2989.67718 -2990.42685 -3008.56124 -0.56888 -0.03882 -0.04023
Local ************************807731.57264 708.77900 212.08326 -183.62256
n-local 309.39563 307.26430 243.81221 -0.34939 2.25030 0.20442
augment 3335.40367 3336.85794 3450.30438 0.57700 -1.25542 -0.00124
Kinetic 9849.79695 9858.98930 10162.93086 17.36501 -2.68792 5.99646
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77450 -39.69244 -26.82018 0.02316 0.01319 -0.01634
-------------------------------------------------------------------------------------
Total -68.61362 -67.67565 -0.90873 2.92818 -2.79743 -0.32036
in kB -35.54577 -35.05985 -0.47077 1.51697 -1.44923 -0.16596
external pressure = -23.69 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.339E+01 -.226E+02 -.764E+03 -.338E+01 0.225E+02 0.763E+03 0.584E-02 0.119E+00 0.294E+00 -.703E-03 -.119E-02 0.775E-01
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0.124E+02 0.662E+02 -.242E+04 -.123E+02 -.668E+02 0.242E+04 -.226E+00 0.602E+00 0.171E+01 0.131E-02 0.176E-02 0.256E-01
0.274E+02 0.679E+02 -.259E+04 -.274E+02 -.681E+02 0.259E+04 -.310E-01 0.156E+00 0.106E+01 0.317E-03 -.755E-03 0.268E-01
0.795E+02 0.658E+02 -.250E+04 -.801E+02 -.669E+02 0.250E+04 0.616E+00 0.107E+01 0.261E+01 -.185E-03 0.191E-02 0.254E-01
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0.262E+02 -.931E+02 -.246E+04 -.257E+02 0.943E+02 0.245E+04 -.516E+00 -.113E+01 0.210E+01 -.180E-03 0.813E-03 0.251E-01
0.127E+02 -.276E+02 -.262E+04 -.128E+02 0.277E+02 0.262E+04 0.806E-01 -.913E-01 0.938E+00 -.265E-03 -.158E-02 0.259E-01
0.559E+02 -.336E+02 -.257E+04 -.563E+02 0.339E+02 0.257E+04 0.396E+00 -.228E+00 0.121E+01 0.154E-03 0.842E-03 0.263E-01
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0.141E+02 0.207E+02 -.263E+04 -.142E+02 -.209E+02 0.263E+04 0.622E-01 0.165E+00 0.106E+01 -.381E-04 -.558E-03 0.271E-01
0.177E+01 0.148E+02 -.261E+04 -.193E+01 -.148E+02 0.261E+04 0.139E+00 0.166E-01 0.109E+01 -.976E-03 0.182E-02 0.257E-01
-.276E+02 0.210E+02 -.262E+04 0.276E+02 -.210E+02 0.262E+04 -.735E-02 0.229E-01 0.103E+01 -.730E-03 -.588E-04 0.262E-01
-.905E+02 0.254E+02 -.253E+04 0.905E+02 -.255E+02 0.253E+04 -.377E-01 0.620E-01 0.668E+00 -.193E-03 0.219E-02 0.246E-01
-.149E+02 -.261E+02 -.263E+04 0.149E+02 0.261E+02 0.263E+04 0.788E-02 0.630E-01 0.988E+00 -.131E-03 -.216E-02 0.269E-01
-.540E+02 -.941E+02 -.250E+04 0.544E+02 0.942E+02 0.250E+04 -.283E+00 0.582E-01 0.291E-01 0.934E-03 -.295E-03 0.247E-01
-.621E+01 -.584E+02 -.261E+04 0.633E+01 0.585E+02 0.261E+04 -.109E+00 -.446E-01 0.978E+00 -.902E-04 -.191E-02 0.261E-01
-.378E+02 -.317E+02 -.261E+04 0.378E+02 0.316E+02 0.261E+04 0.610E-01 0.220E-01 0.963E+00 -.919E-03 -.295E-03 0.257E-01
-.181E+02 0.481E+02 -.270E+03 0.182E+02 -.471E+02 0.271E+03 -.144E+00 0.664E+00 0.493E+00 0.969E-04 -.674E-04 -.258E-02
-.587E+02 -.668E+02 -.263E+03 0.643E+02 0.728E+02 0.259E+03 -.457E+01 -.510E+01 0.439E+01 0.108E-03 0.234E-03 -.254E-02
-.318E+02 0.361E+02 -.315E+03 0.390E+02 -.395E+02 0.317E+03 -.700E+01 0.337E+01 -.266E+01 -.411E-03 0.187E-03 -.250E-02
0.160E+02 -.943E+02 -.329E+03 -.158E+02 0.102E+03 0.331E+03 -.504E+00 -.784E+01 -.230E+01 -.242E-03 0.119E-04 -.237E-02
-.313E+02 -.645E+02 -.167E+04 0.706E+01 0.479E+02 0.167E+04 0.239E+02 0.148E+02 -.552E+01 -.400E-03 0.420E-03 -.153E-01
0.184E+03 0.378E+01 -.183E+04 -.218E+03 -.254E+02 0.181E+04 0.341E+02 0.218E+02 0.161E+02 -.133E-02 0.100E-02 -.146E-01
-.231E+03 0.216E+03 -.164E+04 0.259E+03 -.238E+03 0.164E+04 -.295E+02 0.212E+02 0.234E+01 0.602E-03 -.590E-03 -.127E-01
0.251E+03 -.283E+02 -.168E+04 -.295E+03 0.352E+02 0.168E+04 0.446E+02 -.860E+01 -.379E+01 -.805E-03 0.415E-03 -.125E-01
-.129E+03 -.839E+02 -.174E+04 0.134E+03 0.953E+02 0.175E+04 -.384E+01 -.103E+02 -.140E+02 0.158E-03 0.374E-03 -.125E-01
-----------------------------------------------------------------------------------------------
-.571E+02 -.304E+02 0.321E+00 0.256E-12 0.611E-12 -.280E-10 0.571E+02 0.304E+02 -.347E+01 -.227E-02 0.196E-02 0.315E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00539 6.36649 0.03068 -0.009513 0.003393 -0.015128
9.61952 8.76602 0.02745 0.001096 0.001978 -0.028439
8.23426 6.36580 0.03289 0.005009 0.010258 -0.010097
6.84817 8.76697 0.03034 0.000349 -0.000545 -0.009017
12.39150 3.96447 0.03234 0.001737 0.003171 -0.005025
11.00551 1.56493 0.03148 0.008778 -0.001471 0.003960
9.62012 3.96534 0.03025 -0.001352 0.008890 -0.014252
2.68937 1.56550 0.03030 0.008149 0.006763 -0.013510
15.16337 8.76664 0.03443 0.001812 0.001627 -0.005578
13.77682 6.36610 0.03229 -0.008495 0.003067 -0.023526
12.39088 8.76606 0.03123 -0.005123 0.003945 -0.018020
5.46180 6.36587 0.03312 0.010183 0.001817 -0.016489
8.23424 1.56413 0.03135 -0.004991 0.004920 -0.009616
6.84820 3.96528 0.03309 0.002325 0.001800 -0.004009
5.46238 1.56508 0.03267 -0.009049 -0.003345 -0.012815
4.07599 3.96525 0.03201 0.001114 -0.003351 -0.012006
12.39103 7.16363 2.32411 -0.005528 0.001895 -0.030979
11.00613 4.76425 2.32361 -0.013229 -0.010646 -0.013145
9.61971 7.16542 2.32687 -0.000628 -0.000391 -0.036719
13.78077 4.76427 2.32800 -0.015381 -0.012813 -0.050339
11.00421 9.56468 2.32438 0.006057 -0.004280 -0.029214
4.07774 2.36689 2.32843 0.011071 -0.012474 -0.026215
8.23536 9.56609 2.32048 -0.001121 -0.002472 -0.035916
12.39683 2.36697 2.33034 0.008837 -0.012907 -0.032139
8.23117 4.76601 2.32668 0.010874 -0.009064 -0.020615
6.84674 7.16268 2.32769 0.013531 -0.002966 -0.031560
5.46046 4.76460 2.33029 0.015209 -0.015222 -0.066197
15.16393 7.16008 2.32740 -0.003020 0.009787 -0.044015
9.62023 2.36414 2.32407 0.004819 -0.004653 -0.010429
13.77705 9.56463 2.32586 -0.006341 0.006289 -0.013743
6.84411 2.36565 2.32737 0.009635 -0.012009 -0.029424
16.54973 9.56032 2.32891 0.005594 -0.004316 -0.008943
5.46386 3.16098 4.58690 0.020268 -0.013172 0.015390
4.07616 5.55894 4.57723 -0.013669 -0.002539 -0.029468
2.69747 3.16037 4.58939 -0.030490 -0.018907 0.009363
12.38787 5.55593 4.57350 -0.021539 -0.005605 0.010954
6.85238 0.76092 4.57880 0.002381 0.005798 0.059723
11.00494 7.95821 4.57637 0.002508 0.001885 0.024533
4.07591 0.75633 4.57512 0.007450 0.000941 0.027978
13.77739 7.96242 4.57272 -0.001581 0.019938 0.021857
9.61859 5.55304 4.58146 -0.006506 -0.002978 0.056065
8.23718 3.15697 4.57585 0.016704 -0.020006 0.082528
6.84982 5.55588 4.58444 0.040181 0.000338 -0.024733
11.00396 3.15765 4.57917 -0.001276 -0.003841 0.041772
8.23308 7.96123 4.57437 0.004855 -0.011994 0.030221
1.30147 0.75932 4.57385 0.005857 0.000586 0.034438
5.46227 7.95498 4.58480 0.007626 0.027733 0.012994
9.61803 0.76120 4.58011 -0.000291 -0.000482 0.052924
6.86722 3.93264 6.87468 -0.080979 0.003318 -0.158369
5.46126 1.53916 6.86918 -0.000843 0.010338 0.051648
4.06222 3.94621 6.87113 -0.008147 0.006310 -0.103168
8.23647 1.55236 6.90310 0.004939 -0.020728 0.032341
5.46891 6.36717 6.85330 0.011651 -0.031972 -0.121139
15.15710 8.75994 6.87349 -0.005629 0.009340 0.052404
13.75527 6.36297 6.84914 -0.000720 0.014060 -0.036481
12.38791 8.75341 6.87164 0.002236 0.030367 0.025837
2.68582 1.54092 6.87049 0.004795 0.010409 0.042370
12.38110 3.94964 6.87219 -0.022967 0.009122 0.040750
11.00539 1.54919 6.87354 -0.010785 0.011687 0.025757
9.62035 3.94530 6.90247 0.031658 -0.022985 0.033172
9.61926 8.74760 6.87350 0.000105 0.010657 0.021172
8.24672 6.35540 6.88591 0.049426 0.144341 -0.267769
6.85384 8.75622 6.87212 0.008414 0.006261 0.048506
11.00195 6.35011 6.87541 -0.025743 -0.015193 0.025383
8.25242 3.45074 9.33525 -0.076137 1.656702 1.474920
8.12660 5.48899 8.97756 1.035135 0.924834 -0.536987
5.55226 4.74968 9.44876 0.178276 -0.089855 0.179936
4.78831 6.06945 9.40600 -0.276630 0.037939 0.070247
7.57451 4.88097 9.49081 -0.421534 -1.766017 -0.229852
4.70846 5.13442 9.13145 -0.175695 0.164931 0.132494
8.74724 3.50078 10.91157 -2.274281 -0.330165 -0.358681
6.23291 4.77506 11.40826 0.966039 -1.723744 0.690854
7.71241 4.61538 11.35229 1.012529 1.015671 -0.888721
-----------------------------------------------------------------------------------
total drift: 0.000060 0.000290 -0.000495
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.9855900595 eV
energy without entropy= -451.9845826608 energy(sigma->0) = -451.98525426
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.792
12 0.375 0.214 7.202 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.792
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.197 7.837
19 0.366 0.274 7.198 7.837
20 0.366 0.274 7.199 7.839
21 0.366 0.274 7.198 7.837
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.198 7.838
24 0.366 0.274 7.197 7.836
25 0.366 0.274 7.198 7.837
26 0.366 0.274 7.198 7.838
27 0.366 0.274 7.199 7.839
28 0.366 0.274 7.198 7.839
29 0.366 0.274 7.196 7.835
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.198 7.837
32 0.366 0.274 7.196 7.836
33 0.365 0.275 7.195 7.836
34 0.366 0.275 7.200 7.842
35 0.366 0.276 7.192 7.834
36 0.366 0.275 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.837
40 0.366 0.275 7.197 7.838
41 0.365 0.272 7.199 7.836
42 0.365 0.273 7.198 7.837
43 0.366 0.274 7.200 7.839
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.197 7.837
47 0.367 0.276 7.192 7.835
48 0.366 0.273 7.199 7.837
49 0.368 0.214 7.220 7.803
50 0.375 0.214 7.205 7.794
51 0.359 0.211 7.212 7.782
52 0.374 0.215 7.202 7.791
53 0.365 0.217 7.215 7.797
54 0.375 0.215 7.204 7.794
55 0.375 0.214 7.211 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.375 0.217 7.205 7.797
61 0.376 0.216 7.201 7.793
62 0.381 0.220 7.219 7.820
63 0.376 0.216 7.203 7.794
64 0.376 0.217 7.201 7.793
65 0.635 0.174 0.070 0.880
66 1.185 0.697 0.361 2.244
67 1.159 0.665 0.358 2.181
68 1.172 0.630 0.353 2.154
69 0.153 0.628 0.000 0.781
70 0.148 0.639 0.000 0.787
71 0.156 0.612 0.000 0.769
72 0.155 0.621 0.000 0.776
73 0.528 0.658 0.094 1.279
--------------------------------------------------
tot 28.98 20.96 462.10 512.04
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 -0.01 -0.01
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): 5261.470
User time (sec): 4209.376
System time (sec): 1052.094
Elapsed time (sec): 5265.420
Maximum memory used (kb): 213004.
Average memory used (kb): N/A
Minor page faults: 170854
Major page faults: 0
Voluntary context switches: 3199