iterations/neb0_image05_iter5_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 2024.09.16 22:23:23
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 0.658 0.661 0.003- 10 2.77 3 2.77 11 2.77 7 2.77 5 2.77 2 2.77 19 2.78 17 2.78
18 2.78
2 0.408 0.911 0.003- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.78 19 2.78
21 2.78
3 0.408 0.661 0.003- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 19 2.78 25 2.78
26 2.78
4 0.158 0.911 0.003- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.77 32 2.78
26 2.78
5 0.908 0.411 0.003- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 24 2.78 18 2.78
20 2.78
6 0.908 0.161 0.003- 5 2.77 7 2.77 8 2.77 13 2.77 4 2.77 9 2.77 24 2.78 29 2.78
32 2.78
7 0.658 0.411 0.003- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.78 29 2.78
25 2.78
8 0.158 0.161 0.003- 4 2.77 16 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.78 23 2.78
22 2.78
9 0.908 0.911 0.003- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.78 32 2.78
28 2.78
10 0.908 0.661 0.003- 1 2.77 11 2.77 5 2.77 16 2.77 12 2.77 9 2.77 17 2.78 20 2.78
28 2.78
11 0.658 0.911 0.003- 2 2.77 1 2.77 15 2.77 10 2.77 9 2.77 13 2.77 30 2.78 17 2.78
21 2.78
12 0.158 0.661 0.003- 3 2.77 9 2.77 4 2.77 14 2.77 10 2.77 16 2.77 28 2.78 26 2.78
27 2.78
13 0.658 0.161 0.003- 9 2.77 14 2.77 6 2.77 7 2.77 11 2.77 15 2.77 29 2.78 30 2.78
31 2.78
14 0.408 0.411 0.003- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.78 25 2.78
27 2.78
15 0.408 0.161 0.003- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 22 2.78 31 2.78
21 2.78
16 0.158 0.411 0.003- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.78
27 2.78
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.78 11 2.78 1 2.78
18 0.741 0.494 0.081- 36 2.76 41 2.76 29 2.77 24 2.77 17 2.77 44 2.77 19 2.77 20 2.77
25 2.77 7 2.78 5 2.78 1 2.78
19 0.491 0.744 0.081- 38 2.76 45 2.76 41 2.77 23 2.77 21 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.78 2 2.78 1 2.78
20 0.991 0.494 0.081- 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.77
16 2.78 10 2.78 5 2.78 34 2.78
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 22 2.77
31 2.77 11 2.78 15 2.78 2 2.78
22 0.241 0.244 0.081- 35 2.76 39 2.77 31 2.77 27 2.77 20 2.77 21 2.77 23 2.77 24 2.77
15 2.78 16 2.78 8 2.78 33 2.78
23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.77 2 2.78 8 2.78
24 0.991 0.244 0.081- 35 2.76 44 2.77 46 2.77 18 2.77 23 2.77 29 2.77 22 2.77 20 2.77
32 2.77 8 2.78 6 2.78 5 2.78
25 0.491 0.494 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77
14 2.78 3 2.78 7 2.78 43 2.79
26 0.241 0.744 0.081- 45 2.76 27 2.77 28 2.77 25 2.77 32 2.77 19 2.77 23 2.77 47 2.77
12 2.78 3 2.78 4 2.78 43 2.79
27 0.241 0.494 0.081- 26 2.77 28 2.77 20 2.77 25 2.77 22 2.77 31 2.77 34 2.77 16 2.78
12 2.78 14 2.78 33 2.78 43 2.78
28 0.991 0.744 0.081- 40 2.76 27 2.77 26 2.77 20 2.77 32 2.77 47 2.77 17 2.77 30 2.77
12 2.78 10 2.78 9 2.78 34 2.78
29 0.741 0.244 0.081- 44 2.76 48 2.76 42 2.77 18 2.77 31 2.77 24 2.77 30 2.77 25 2.77
32 2.77 13 2.78 7 2.78 6 2.78
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.77 11 2.78 9 2.78 13 2.78
31 0.491 0.244 0.081- 42 2.77 37 2.77 22 2.77 25 2.77 27 2.77 21 2.77 29 2.77 30 2.77
33 2.77 15 2.78 14 2.78 13 2.78
32 0.991 0.994 0.081- 46 2.76 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.77 29 2.77
9 2.78 4 2.78 6 2.78 47 2.79
33 0.325 0.327 0.159- 42 2.76 43 2.77 37 2.77 34 2.77 31 2.77 39 2.78 22 2.78 35 2.78
27 2.78 51 2.79 50 2.81 49 2.81
34 0.075 0.577 0.159- 47 2.76 43 2.76 33 2.77 27 2.77 40 2.78 35 2.78 20 2.78 36 2.78
28 2.78 55 2.79 51 2.80 53 2.81
35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.77 36 2.77 39 2.77 44 2.77 46 2.77 34 2.78
33 2.78 51 2.79 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.76 20 2.76 35 2.77 17 2.77 44 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.78 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.77 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 41 2.77 36 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.324 0.077 0.158- 23 2.76 21 2.76 22 2.77 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.824 0.827 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 34 2.78 48 2.78
36 2.78 54 2.79 55 2.80 56 2.81
41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 36 2.77 19 2.77 44 2.77 38 2.77 45 2.77
43 2.78 62 2.80 64 2.81 60 2.82
42 0.574 0.327 0.159- 41 2.76 33 2.76 31 2.77 25 2.77 29 2.77 43 2.77 44 2.77 37 2.77
48 2.77 49 2.80 60 2.81 52 2.81
43 0.324 0.577 0.159- 34 2.76 47 2.76 33 2.77 42 2.77 45 2.77 41 2.78 27 2.78 25 2.79
26 2.79 62 2.80 53 2.81 49 2.82
44 0.825 0.326 0.158- 29 2.76 48 2.76 24 2.77 46 2.77 36 2.77 42 2.77 41 2.77 18 2.77
35 2.77 58 2.80 60 2.81 59 2.81
45 0.325 0.826 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 38 2.77 43 2.77 39 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.074 0.077 0.158- 32 2.76 23 2.76 48 2.77 24 2.77 44 2.77 45 2.77 39 2.77 35 2.77
47 2.78 57 2.80 63 2.80 59 2.81
47 0.075 0.826 0.159- 34 2.76 43 2.76 45 2.77 28 2.77 26 2.77 40 2.77 46 2.78 48 2.78
32 2.79 54 2.80 63 2.80 53 2.81
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.76 46 2.77 37 2.77 42 2.77 40 2.78
47 2.78 54 2.80 52 2.81 59 2.81
49 0.411 0.407 0.238- 52 2.76 60 2.77 50 2.78 62 2.79 51 2.80 42 2.80 53 2.81 33 2.81
43 2.82
50 0.409 0.158 0.238- 56 2.76 61 2.76 57 2.77 51 2.77 52 2.77 49 2.78 39 2.80 37 2.80
33 2.81
51 0.158 0.407 0.237- 57 2.76 58 2.76 50 2.77 35 2.79 33 2.79 55 2.80 53 2.80 49 2.80
34 2.80
52 0.659 0.158 0.238- 54 2.74 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81
42 2.81
53 0.157 0.660 0.239- 68 2.52 67 2.76 54 2.78 63 2.78 55 2.79 51 2.80 62 2.81 49 2.81
34 2.81 47 2.81 43 2.81
54 0.906 0.911 0.237- 52 2.74 59 2.76 56 2.77 53 2.78 55 2.79 40 2.79 63 2.80 47 2.80
48 2.80
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.79 54 2.79 34 2.79 51 2.80
40 2.80
56 0.658 0.909 0.238- 50 2.76 55 2.76 61 2.76 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.158 0.158 0.238- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.77 58 2.77 46 2.80 39 2.80
35 2.81
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.80 35 2.81
36 2.81
59 0.908 0.159 0.238- 54 2.76 60 2.76 58 2.77 63 2.77 57 2.77 52 2.77 46 2.81 48 2.81
44 2.81
60 0.659 0.409 0.238- 65 2.44 58 2.76 59 2.76 49 2.77 64 2.77 62 2.77 52 2.78 44 2.81
42 2.81 41 2.82
61 0.408 0.909 0.238- 62 2.75 63 2.76 50 2.76 56 2.76 57 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.29 64 2.75 61 2.75 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80
53 2.81 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 53 2.78 62 2.78 54 2.80 47 2.80 45 2.80
46 2.80
64 0.658 0.659 0.238- 55 2.75 62 2.75 60 2.77 61 2.77 56 2.77 58 2.77 41 2.81 36 2.81
38 2.81
65 0.626 0.336 0.314- 71 1.19 60 2.44 66 2.44
66 0.462 0.587 0.313- 69 0.95 62 2.29 65 2.44
67 0.244 0.541 0.325- 70 0.98 72 1.38 68 1.50 53 2.76
68 0.151 0.696 0.325- 70 0.95 67 1.50 53 2.52
69 0.462 0.574 0.345- 66 0.95
70 0.150 0.614 0.315- 68 0.95 67 0.98
71 0.629 0.353 0.355- 65 1.19
72 0.366 0.451 0.347- 67 1.38
73 0.483 0.448 0.372-
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 : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.657681560 0.660595410 0.002679850
0.407679650 0.910604720 0.002679820
0.407692620 0.660594310 0.002690350
0.157681130 0.910611500 0.002689530
0.907673530 0.410584700 0.002678570
0.907678340 0.160609630 0.002675380
0.657701770 0.410589250 0.002680400
0.157673930 0.160594250 0.002675170
0.907672690 0.910608960 0.002688630
0.907669800 0.660592610 0.002688610
0.657673210 0.910594230 0.002687990
0.157681270 0.660600350 0.002680640
0.657690140 0.160593460 0.002679150
0.407698160 0.410587340 0.002690630
0.407677680 0.160589730 0.002688980
0.157676840 0.410579970 0.002688620
0.741013550 0.743924080 0.080734880
0.741024530 0.493906040 0.080733100
0.490995210 0.743954340 0.080728600
0.991062790 0.493939070 0.080739960
0.491014870 0.993912350 0.080739400
0.241047040 0.243936270 0.080741290
0.241031510 0.993914400 0.080722140
0.991027850 0.243914950 0.080723650
0.490936190 0.493945820 0.080759920
0.241003330 0.743851560 0.080766930
0.240993570 0.493947930 0.080775130
0.991082300 0.743855960 0.080760270
0.740999600 0.243927970 0.080737500
0.741011470 0.993897840 0.080734360
0.490978350 0.243933700 0.080744480
0.991059150 0.993839060 0.080750600
0.325010530 0.326770340 0.158843800
0.075012160 0.576747270 0.158953620
0.074605880 0.326555520 0.158260230
0.824641520 0.576023420 0.158223570
0.574694700 0.076677710 0.158371610
0.574530210 0.826284470 0.158372820
0.324409680 0.076573150 0.158311610
0.824329590 0.826661300 0.158330270
0.574625090 0.576181410 0.158347690
0.574195840 0.327077940 0.158530040
0.324062680 0.576645260 0.159187610
0.824615870 0.326201000 0.158402920
0.324510080 0.826450990 0.158335740
0.074240350 0.076521850 0.158250440
0.074971580 0.825715410 0.158868060
0.824566400 0.076919040 0.158197400
0.410503610 0.407275660 0.238387570
0.408692170 0.157644080 0.237601160
0.157873010 0.407117210 0.237489130
0.658656590 0.158227180 0.237739620
0.156870840 0.659994040 0.238781760
0.906192540 0.910796850 0.237330710
0.905628360 0.659458130 0.237190710
0.657561070 0.909080510 0.237687410
0.158257290 0.158341900 0.237586390
0.907903690 0.408538110 0.237618200
0.908417900 0.158868810 0.237816510
0.659344650 0.408576610 0.238158380
0.408347570 0.908754040 0.237701410
0.410225460 0.659394190 0.237884140
0.158692390 0.910098360 0.237568510
0.658260180 0.658792050 0.237803900
0.626351720 0.336262000 0.314334870
0.462405290 0.586758980 0.312842190
0.243828440 0.541288910 0.324559800
0.150528680 0.695924820 0.324539560
0.461630000 0.573528710 0.345222520
0.149933940 0.613565180 0.315381550
0.629458930 0.352871270 0.354517320
0.365716530 0.450895720 0.347136000
0.482677530 0.448128230 0.372280080
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)
0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716668 0.034716668 0.034420548
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 = 0.985184 1.861727 13.205632 0.970587
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
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
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 0.01735834 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)
0.65768156 0.66059541 0.00267985
0.40767965 0.91060472 0.00267982
0.40769262 0.66059431 0.00269035
0.15768113 0.91061150 0.00268953
0.90767353 0.41058470 0.00267857
0.90767834 0.16060963 0.00267538
0.65770177 0.41058925 0.00268040
0.15767393 0.16059425 0.00267517
0.90767269 0.91060896 0.00268863
0.90766980 0.66059261 0.00268861
0.65767321 0.91059423 0.00268799
0.15768127 0.66060035 0.00268064
0.65769014 0.16059346 0.00267915
0.40769816 0.41058734 0.00269063
0.40767768 0.16058973 0.00268898
0.15767684 0.41057997 0.00268862
0.74101355 0.74392408 0.08073488
0.74102453 0.49390604 0.08073310
0.49099521 0.74395434 0.08072860
0.99106279 0.49393907 0.08073996
0.49101487 0.99391235 0.08073940
0.24104704 0.24393627 0.08074129
0.24103151 0.99391440 0.08072214
0.99102785 0.24391495 0.08072365
0.49093619 0.49394582 0.08075992
0.24100333 0.74385156 0.08076693
0.24099357 0.49394793 0.08077513
0.99108230 0.74385596 0.08076027
0.74099960 0.24392797 0.08073750
0.74101147 0.99389784 0.08073436
0.49097835 0.24393370 0.08074448
0.99105915 0.99383906 0.08075060
0.32501053 0.32677034 0.15884380
0.07501216 0.57674727 0.15895362
0.07460588 0.32655552 0.15826023
0.82464152 0.57602342 0.15822357
0.57469470 0.07667771 0.15837161
0.57453021 0.82628447 0.15837282
0.32440968 0.07657315 0.15831161
0.82432959 0.82666130 0.15833027
0.57462509 0.57618141 0.15834769
0.57419584 0.32707794 0.15853004
0.32406268 0.57664526 0.15918761
0.82461587 0.32620100 0.15840292
0.32451008 0.82645099 0.15833574
0.07424035 0.07652185 0.15825044
0.07497158 0.82571541 0.15886806
0.82456640 0.07691904 0.15819740
0.41050361 0.40727566 0.23838757
0.40869217 0.15764408 0.23760116
0.15787301 0.40711721 0.23748913
0.65865659 0.15822718 0.23773962
0.15687084 0.65999404 0.23878176
0.90619254 0.91079685 0.23733071
0.90562836 0.65945813 0.23719071
0.65756107 0.90908051 0.23768741
0.15825729 0.15834190 0.23758639
0.90790369 0.40853811 0.23761820
0.90841790 0.15886881 0.23781651
0.65934465 0.40857661 0.23815838
0.40834757 0.90875404 0.23770141
0.41022546 0.65939419 0.23788414
0.15869239 0.91009836 0.23756851
0.65826018 0.65879205 0.23780390
0.62635172 0.33626200 0.31433487
0.46240529 0.58675898 0.31284219
0.24382844 0.54128891 0.32455980
0.15052868 0.69592482 0.32453956
0.46163000 0.57352871 0.34522252
0.14993394 0.61356518 0.31538155
0.62945893 0.35287127 0.35451732
0.36571653 0.45089572 0.34713600
0.48267753 0.44812823 0.37228008
position of ions in cartesian coordinates (Angst):
10.95362533 6.34273058 0.07785611
9.56779333 8.74320396 0.07785524
8.18201726 6.34272002 0.07816116
6.79612273 8.74326905 0.07813734
12.33933936 3.94224376 0.07781892
10.95366873 1.54209914 0.07772625
9.56795309 3.94228744 0.07787209
2.63836081 1.54195146 0.07772014
15.11118885 8.74324467 0.07811119
13.72520402 6.34270369 0.07811061
12.33938837 8.74310324 0.07809260
5.41020032 6.34277801 0.07787906
8.18198533 1.54194388 0.07783577
6.79617789 3.94226911 0.07816929
5.41010192 1.54190807 0.07812136
4.02417607 3.94219834 0.07811090
12.33944683 7.14281380 2.34554310
10.95360641 4.74225660 2.34549139
9.56768666 7.14310434 2.34536065
13.72593828 4.74257374 2.34569069
10.95353401 9.54308516 2.34567442
4.02471221 2.34216287 2.34572933
8.18200527 9.54310484 2.34517297
12.33955504 2.34195816 2.34521684
8.18112292 4.74263855 2.34627057
6.79548234 7.14211749 2.34647423
5.41004619 4.74265881 2.34671246
15.11155603 7.14215974 2.34628074
9.56758942 2.34208317 2.34561922
13.72514047 9.54294584 2.34552799
6.79566100 2.34213819 2.34582200
16.49706784 9.54238146 2.34599980
5.41479331 3.13749717 4.61479572
4.02882106 5.53765965 4.61798626
2.63739156 3.13543456 4.59784161
12.33587295 5.53070958 4.59677654
6.79664067 0.73622379 4.60107746
10.95022356 7.93360004 4.60111262
4.02117647 0.73521985 4.59933432
13.72181283 7.93721819 4.59987644
9.56484202 5.53222652 4.60038253
8.17919068 3.14045060 4.60568024
6.78945337 5.53668019 4.62478423
10.95071082 3.13203063 4.60198710
8.17919888 7.93519889 4.60003535
1.24729016 0.73472729 4.59755718
5.40851325 7.92813619 4.61550053
9.56828061 0.73854093 4.59601624
6.80892350 3.91047189 6.92573420
5.40502041 1.51362530 6.90288709
4.00715536 3.90895053 6.89963235
8.17958291 1.51922396 6.90690969
5.39785412 6.33695650 6.93718637
15.09582014 8.74504870 6.89502987
13.69628185 6.33181094 6.89096253
12.32975386 8.72856920 6.90539286
2.63234268 1.52032545 6.90245799
12.33054596 3.92259335 6.90338215
10.95221801 1.52538459 6.90914353
9.57501057 3.92296301 6.91907568
9.56493934 8.72543458 6.90579960
8.20344580 6.33119702 6.91110835
6.80448991 8.73834212 6.90193853
10.95004360 6.32541555 6.90877718
8.80834898 3.22863168 9.13218655
8.37930872 5.63378744 9.08882059
5.70390840 5.19720493 9.42924544
5.52671967 6.68194718 9.42865742
8.29737183 5.50675653 10.02954732
5.06356941 5.89116813 9.16259513
8.93487094 3.38810618 10.29958369
6.55417926 4.32929147 10.08513853
7.83557254 4.30271931 10.81563474
--------------------------------------------------------------------------------------------------------
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 4531 (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 : 9008
total energy-change (2. order) : 0.4249398E+04 (-0.2540639E+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 269,
dipolmoment 0.000000 0.000000 -0.000120 electrons x Angstroem
Tr[quadrupol] -14277.239739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009196 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64318670
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408718.82954620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06436931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00180058
eigenvalues EBANDS = 2472.33817943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4249.39751114 eV
energy without entropy = 4249.39571056 energy(sigma->0) = 4249.39691095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4350453E+04 (-0.3945584E+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 269,
dipolmoment 0.000000 0.000000 -0.000120 electrons x Angstroem
Tr[quadrupol] -14277.239739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009196 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64318670
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408718.82954620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06436931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00086879
eigenvalues EBANDS = -1878.11345544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05505553 eV
energy without entropy = -101.05592432 energy(sigma->0) = -101.05534513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3244854E+03 (-0.3038729E+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 269,
dipolmoment 0.000000 0.000000 -0.000120 electrons x Angstroem
Tr[quadrupol] -14277.239739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009196 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64318670
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408718.82954620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06436931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01095875
eigenvalues EBANDS = -2202.60897909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.54048922 eV
energy without entropy = -425.55144796 energy(sigma->0) = -425.54414213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8510117E+01 (-0.8417724E+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 269,
dipolmoment 0.000000 0.000000 -0.000120 electrons x Angstroem
Tr[quadrupol] -14277.239739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009196 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64318670
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408718.82954620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06436931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01506677
eigenvalues EBANDS = -2211.12320395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.05060604 eV
energy without entropy = -434.06567282 energy(sigma->0) = -434.05562830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.3033597E+00 (-0.3025039E+00)
number of electron 674.0000006 magnetization 69.7989977
augmentation part 188.7241214 magnetization 54.5132630
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000120 electrons x Angstroem
Tr[quadrupol] -14277.239739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10282E+02 rms(broyden)= 0.10281E+02
rms(prec ) = 0.10348E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64318670
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408718.82954620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06436931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01504271
eigenvalues EBANDS = -2211.42653956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.35396572 eV
energy without entropy = -434.36900843 energy(sigma->0) = -434.35897996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.5549521E+02 (-0.1137236E+02)
number of electron 674.0000006 magnetization 66.5058125
augmentation part 198.7502332 magnetization 49.0873567
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.263266 electrons x Angstroem
Tr[quadrupol] -14269.136607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002028 eV
added-field ion interaction 15.408677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70735E+01 rms(broyden)= 0.70733E+01
rms(prec ) = 0.73877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
1.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.05903260
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -407991.71779126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.24101711
PAW double counting = 52359.17799982 -50650.99859446
entropy T*S EENTRO = -0.00109992
eigenvalues EBANDS = -2814.94691918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.85875767 eV
energy without entropy = -378.85765776 energy(sigma->0) = -378.85839103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10788
total energy-change (2. order) :-0.3066757E+03 (-0.3342116E+02)
number of electron 674.0000007 magnetization 64.6242135
augmentation part 185.3304094 magnetization 48.5165277
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -5.029685 electrons x Angstroem
Tr[quadrupol] -14277.048600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.740090 eV
added-field ion interaction -219.348388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13158E+02 rms(broyden)= 0.13158E+02
rms(prec ) = 0.17003E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7422
1.2671 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1133.56390504
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408711.85630818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.54497849
PAW double counting = 57568.62397921 -55903.98402118
entropy T*S EENTRO = -0.01031427
eigenvalues EBANDS = -2111.74425088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -685.53443416 eV
energy without entropy = -685.52411988 energy(sigma->0) = -685.53099607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.1611815E+03 (-0.1262166E+02)
number of electron 674.0000006 magnetization 62.5479161
augmentation part 198.1420472 magnetization 49.0661261
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 3.843130 electrons x Angstroem
Tr[quadrupol] -14281.631566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.432089 eV
added-field ion interaction 156.135384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95445E+01 rms(broyden)= 0.95436E+01
rms(prec ) = 0.11241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6929
1.5432 0.3690 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1509.35567753
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408338.32620974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.58416497
PAW double counting = 59999.62362941 -58363.25860506
entropy T*S EENTRO = -0.00140276
eigenvalues EBANDS = -2672.65783448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524.35298251 eV
energy without entropy = -524.35157975 energy(sigma->0) = -524.35251493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10121
total energy-change (2. order) : 0.1278187E+03 (-0.5684946E+01)
number of electron 674.0000007 magnetization 60.4322491
augmentation part 201.7220352 magnetization 47.8219153
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.442825 electrons x Angstroem
Tr[quadrupol] -14262.361074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005737 eV
added-field ion interaction 23.275598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47401E+01 rms(broyden)= 0.47390E+01
rms(prec ) = 0.58516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
1.7575 0.5112 0.5112 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.92224470
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -407865.01115934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.93615529
PAW double counting = 62055.56927547 -60440.03927247
entropy T*S EENTRO = 0.00288061
eigenvalues EBANDS = -2867.24196758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.53424572 eV
energy without entropy = -396.53712632 energy(sigma->0) = -396.53520592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10266
total energy-change (2. order) : 0.1338786E+02 (-0.3861505E+01)
number of electron 674.0000007 magnetization 59.0309564
augmentation part 201.0370064 magnetization 43.6080228
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.139502 electrons x Angstroem
Tr[quadrupol] -14274.023668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037987 eV
added-field ion interaction -49.694545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35128E+01 rms(broyden)= 0.35125E+01
rms(prec ) = 0.46593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6979
1.8888 0.6600 0.4031 0.4031 0.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.91985153
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408216.77433211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.87971310
PAW double counting = 62241.47993761 -60615.96053446
entropy T*S EENTRO = -0.00390848
eigenvalues EBANDS = -2440.01471078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14638597 eV
energy without entropy = -383.14247749 energy(sigma->0) = -383.14508314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) :-0.4093598E+01 (-0.1803289E+01)
number of electron 674.0000006 magnetization 57.0012653
augmentation part 200.1613923 magnetization 41.2385670
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.214887 electrons x Angstroem
Tr[quadrupol] -14284.953196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001351 eV
added-field ion interaction 4.883381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42702E+01 rms(broyden)= 0.42700E+01
rms(prec ) = 0.55721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
2.0930 0.8212 0.4118 0.4118 0.1399 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.53441316
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408438.01600165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26769758
PAW double counting = 62570.16736927 -60944.81839535
entropy T*S EENTRO = -0.01984928
eigenvalues EBANDS = -2278.68281524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.23998391 eV
energy without entropy = -387.22013463 energy(sigma->0) = -387.23336748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9772
total energy-change (2. order) : 0.1245414E+02 (-0.4521392E+00)
number of electron 674.0000006 magnetization 56.3242855
augmentation part 200.5283927 magnetization 41.0306625
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.289943 electrons x Angstroem
Tr[quadrupol] -14280.492247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002459 eV
added-field ion interaction 5.723990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24409E+01 rms(broyden)= 0.24408E+01
rms(prec ) = 0.29890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
2.0253 0.6925 0.6925 0.3830 0.3830 0.1383 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.37391367
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408343.60070412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15935439
PAW double counting = 63244.97377364 -61627.47536094
entropy T*S EENTRO = -0.00441368
eigenvalues EBANDS = -2352.54000261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.78584204 eV
energy without entropy = -374.78142836 energy(sigma->0) = -374.78437081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.1437003E+01 (-0.2080522E+00)
number of electron 674.0000006 magnetization 55.4929682
augmentation part 200.9504328 magnetization 39.3947630
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.474334 electrons x Angstroem
Tr[quadrupol] -14277.444069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006582 eV
added-field ion interaction 9.364190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19037E+01 rms(broyden)= 0.19036E+01
rms(prec ) = 0.23541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
2.0278 0.6757 0.6757 0.4089 0.4089 0.1393 0.2786 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.00999082
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408256.69764543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.36767702
PAW double counting = 63052.81755835 -61434.20670149
entropy T*S EENTRO = -0.00083924
eigenvalues EBANDS = -2442.96647718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.34883954 eV
energy without entropy = -373.34800030 energy(sigma->0) = -373.34855979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10350
total energy-change (2. order) :-0.2024183E+01 (-0.1358358E+00)
number of electron 674.0000007 magnetization 53.4040323
augmentation part 201.0810095 magnetization 37.7116742
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.535831 electrons x Angstroem
Tr[quadrupol] -14274.602006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008400 eV
added-field ion interaction 10.578251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12721E+01 rms(broyden)= 0.12720E+01
rms(prec ) = 0.14073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
2.0698 0.8208 0.8208 0.6254 0.3726 0.3726 0.1389 0.2458 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.22223480
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408191.88245422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.76062870
PAW double counting = 62970.21039935 -61351.20143174
entropy T*S EENTRO = -0.01340179
eigenvalues EBANDS = -2508.79659484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.37302213 eV
energy without entropy = -375.35962034 energy(sigma->0) = -375.36855487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10684
total energy-change (2. order) :-0.6221211E+01 (-0.1559595E+00)
number of electron 674.0000007 magnetization 51.0607160
augmentation part 201.2137186 magnetization 35.3904402
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.541318 electrons x Angstroem
Tr[quadrupol] -14271.729475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008573 eV
added-field ion interaction 28.452567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14919E+01 rms(broyden)= 0.14918E+01
rms(prec ) = 0.17960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
2.0408 0.9394 0.9394 0.5021 0.5021 0.4213 0.4213 0.1388 0.2017 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.09637740
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408131.49384039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.59801258
PAW double counting = 63022.48073949 -61404.55142914
entropy T*S EENTRO = -0.00478688
eigenvalues EBANDS = -2588.04690379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.59423313 eV
energy without entropy = -381.58944626 energy(sigma->0) = -381.59263751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10560
total energy-change (2. order) :-0.3862957E+01 (-0.1137403E+00)
number of electron 674.0000007 magnetization 49.2062200
augmentation part 200.9068656 magnetization 34.4224125
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.554579 electrons x Angstroem
Tr[quadrupol] -14272.658695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008998 eV
added-field ion interaction 39.077482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16535E+01 rms(broyden)= 0.16535E+01
rms(prec ) = 0.20650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6367
1.7948 1.4530 0.8717 0.6343 0.6343 0.3846 0.3846 0.2996 0.1389 0.2190
0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.72086748
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408161.75038893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.83782302
PAW double counting = 63020.75658693 -61402.30801270
entropy T*S EENTRO = -0.01803624
eigenvalues EBANDS = -2571.02362715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.45718999 eV
energy without entropy = -385.43915374 energy(sigma->0) = -385.45117791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.1196880E+01 (-0.6896192E-01)
number of electron 674.0000007 magnetization 46.6316609
augmentation part 200.6872976 magnetization 31.6377114
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.516832 electrons x Angstroem
Tr[quadrupol] -14274.168570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007815 eV
added-field ion interaction 37.959764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12781E+01 rms(broyden)= 0.12781E+01
rms(prec ) = 0.16007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
1.8921 1.8921 0.8984 0.6752 0.6752 0.5586 0.3751 0.3751 0.1389 0.2282
0.1995 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.60433310
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408204.56112986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.04789015
PAW double counting = 62928.03240920 -61308.07195560
entropy T*S EENTRO = -0.01440979
eigenvalues EBANDS = -2529.01880445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.65406964 eV
energy without entropy = -386.63965985 energy(sigma->0) = -386.64926638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.3270260E+01 (-0.1035234E+00)
number of electron 674.0000007 magnetization 43.0226553
augmentation part 200.4602390 magnetization 28.8968477
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.501594 electrons x Angstroem
Tr[quadrupol] -14276.295801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007361 eV
added-field ion interaction 38.337132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82949E+00 rms(broyden)= 0.82945E+00
rms(prec ) = 0.92934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
2.0970 2.0970 0.9785 0.6884 0.6884 0.6317 0.3817 0.3817 0.3378 0.1389
0.2297 0.2012 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.98215485
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408255.07057888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.36594075
PAW double counting = 62884.16021973 -61263.43703495
entropy T*S EENTRO = -0.01201202
eigenvalues EBANDS = -2480.24061722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.92433013 eV
energy without entropy = -389.91231811 energy(sigma->0) = -389.92032612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.4253438E+01 (-0.1067223E+00)
number of electron 674.0000007 magnetization 39.1851884
augmentation part 200.4760018 magnetization 26.0985222
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.513927 electrons x Angstroem
Tr[quadrupol] -14277.186905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007727 eV
added-field ion interaction 36.213006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60248E+00 rms(broyden)= 0.60245E+00
rms(prec ) = 0.62255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
2.2709 2.2709 0.7508 0.7508 0.8789 0.8789 0.5430 0.3865 0.3865 0.3059
0.1389 0.2275 0.2015 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.85766275
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408275.41630254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.17191457
PAW double counting = 62885.44480387 -61265.26261658
entropy T*S EENTRO = -0.01755987
eigenvalues EBANDS = -2458.28326752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.17776773 eV
energy without entropy = -394.16020786 energy(sigma->0) = -394.17191444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11632
total energy-change (2. order) :-0.3964600E+01 (-0.1146770E+00)
number of electron 674.0000007 magnetization 35.6202226
augmentation part 200.4857285 magnetization 23.9974810
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.451327 electrons x Angstroem
Tr[quadrupol] -14277.851368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005959 eV
added-field ion interaction 31.802000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63756E+00 rms(broyden)= 0.63755E+00
rms(prec ) = 0.66998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7354
2.6386 2.2087 1.0030 1.0030 0.7547 0.7547 0.5278 0.3860 0.3860 0.3687
0.1389 0.2529 0.2194 0.2016 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.44842357
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408288.11753958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.45775771
PAW double counting = 62851.91456148 -61231.90460352
entropy T*S EENTRO = -0.01381581
eigenvalues EBANDS = -2442.25474888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.14236742 eV
energy without entropy = -398.12855162 energy(sigma->0) = -398.13776215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11634
total energy-change (2. order) :-0.2729501E+01 (-0.9794460E-01)
number of electron 674.0000007 magnetization 31.5367563
augmentation part 200.4384026 magnetization 21.0586405
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.341701 electrons x Angstroem
Tr[quadrupol] -14278.330971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003416 eV
added-field ion interaction 22.038366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55222E+00 rms(broyden)= 0.55220E+00
rms(prec ) = 0.60266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7998
3.5280 2.1420 1.1667 1.1667 0.6979 0.6979 0.6745 0.6745 0.3823 0.3823
0.3157 0.1389 0.2309 0.1880 0.2002 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.68733320
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408303.66387302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.72357232
PAW double counting = 62792.93469155 -61172.61464332
entropy T*S EENTRO = -0.01546681
eigenvalues EBANDS = -2418.25108005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.87186852 eV
energy without entropy = -400.85640171 energy(sigma->0) = -400.86671292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12108
total energy-change (2. order) :-0.3303010E+01 (-0.1202723E+00)
number of electron 674.0000007 magnetization 25.1891817
augmentation part 200.2493805 magnetization 16.2960052
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.192576 electrons x Angstroem
Tr[quadrupol] -14279.623760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001085 eV
added-field ion interaction 10.122112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60611E+00 rms(broyden)= 0.60610E+00
rms(prec ) = 0.68572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
5.1923 2.1746 1.3612 1.3612 0.6933 0.6933 0.7636 0.7636 0.3827 0.3827
0.3681 0.1389 0.2931 0.2310 0.1867 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.77341009
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408336.28895680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.48354793
PAW double counting = 62721.57413587 -61100.61669966
entropy T*S EENTRO = -0.01795540
eigenvalues EBANDS = -2375.40995790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.17487825 eV
energy without entropy = -404.15692285 energy(sigma->0) = -404.16889312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12976
total energy-change (2. order) :-0.3961802E+01 (-0.2044212E+00)
number of electron 674.0000007 magnetization 20.9921313
augmentation part 200.0727689 magnetization 14.8073149
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.077975 electrons x Angstroem
Tr[quadrupol] -14281.871147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction -2.935259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74535E+00 rms(broyden)= 0.74534E+00
rms(prec ) = 0.88681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9415
6.1731 2.2518 1.4543 1.4543 0.6951 0.6951 0.7877 0.7877 0.3826 0.3826
0.3986 0.2989 0.1389 0.2432 0.2103 0.2103 0.1908 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.71694673
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408377.67697695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.71503804
PAW double counting = 62593.84236857 -60972.03159816
entropy T*S EENTRO = -0.01804224
eigenvalues EBANDS = -2323.01201420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.13668059 eV
energy without entropy = -408.11863835 energy(sigma->0) = -408.13066651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11802
total energy-change (2. order) :-0.1349339E+01 (-0.7170094E-01)
number of electron 674.0000007 magnetization 18.4328067
augmentation part 199.9985575 magnetization 13.9158961
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.252995 electrons x Angstroem
Tr[quadrupol] -14283.740301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001873 eV
added-field ion interaction -7.259096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71859E+00 rms(broyden)= 0.71858E+00
rms(prec ) = 0.85374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9324
6.5833 2.2995 1.4953 1.4953 0.6967 0.6967 0.7932 0.7932 0.3822 0.3822
0.3800 0.1389 0.2452 0.2452 0.2708 0.2394 0.1970 0.1970 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.39141474
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408403.01878624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.76343843
PAW double counting = 62503.99653763 -60881.72031406
entropy T*S EENTRO = -0.01432969
eigenvalues EBANDS = -2294.21157751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48601910 eV
energy without entropy = -409.47168941 energy(sigma->0) = -409.48124254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11069
total energy-change (2. order) :-0.9656636E+00 (-0.2306754E-01)
number of electron 674.0000007 magnetization 17.3053534
augmentation part 199.9674516 magnetization 13.8249496
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.349901 electrons x Angstroem
Tr[quadrupol] -14284.980404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003582 eV
added-field ion interaction -8.995619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64686E+00 rms(broyden)= 0.64686E+00
rms(prec ) = 0.74087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9244
6.8008 2.3236 1.5284 1.5284 0.6948 0.6948 0.7835 0.7835 0.3983 0.3983
0.3820 0.3820 0.3686 0.2876 0.1389 0.2317 0.2002 0.2002 0.1852 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.65318223
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408418.93384623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.89531245
PAW double counting = 62449.01449505 -60826.46694124
entropy T*S EENTRO = -0.01626727
eigenvalues EBANDS = -2276.92521530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45168270 eV
energy without entropy = -410.43541543 energy(sigma->0) = -410.44626028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10519
total energy-change (2. order) :-0.7258455E+00 (-0.5742582E-02)
number of electron 674.0000007 magnetization 14.2026180
augmentation part 199.9536588 magnetization 11.1796579
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.386433 electrons x Angstroem
Tr[quadrupol] -14285.535568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004369 eV
added-field ion interaction -8.781831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60976E+00 rms(broyden)= 0.60975E+00
rms(prec ) = 0.68480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0025
7.9890 2.3548 1.6834 1.6834 0.7634 0.7634 0.7340 0.7340 0.7553 0.7553
0.3830 0.3830 0.3891 0.3047 0.1389 0.2531 0.2288 0.2025 0.1879 0.1962
0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.86618347
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408425.47357370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.19491652
PAW double counting = 62429.82491981 -60807.19542846
entropy T*S EENTRO = -0.01348319
eigenvalues EBANDS = -2270.70866025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17752818 eV
energy without entropy = -411.16404499 energy(sigma->0) = -411.17303378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11793
total energy-change (2. order) :-0.8664678E+00 (-0.1666123E-01)
number of electron 674.0000007 magnetization 8.7290565
augmentation part 199.9212744 magnetization 6.6719782
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.475565 electrons x Angstroem
Tr[quadrupol] -14286.858651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006616 eV
added-field ion interaction -10.807409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54977E+00 rms(broyden)= 0.54977E+00
rms(prec ) = 0.60725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
11.9676 2.1622 1.9188 1.9188 1.0591 1.0591 0.7108 0.7108 0.7537 0.7537
0.5315 0.3831 0.3831 0.3569 0.3052 0.1389 0.2462 0.2302 0.2016 0.1874
0.1956 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.83835768
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408439.90028497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36789167
PAW double counting = 62396.39938671 -60773.70819319
entropy T*S EENTRO = 0.00411834
eigenvalues EBANDS = -2254.37286980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04399595 eV
energy without entropy = -412.04811429 energy(sigma->0) = -412.04536873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12490
total energy-change (2. order) :-0.6329268E+00 (-0.2141504E-01)
number of electron 674.0000007 magnetization 6.7621569
augmentation part 199.9788388 magnetization 5.4904149
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.579032 electrons x Angstroem
Tr[quadrupol] -14288.604898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009809 eV
added-field ion interaction -13.158735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46165E+00 rms(broyden)= 0.46164E+00
rms(prec ) = 0.49879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
13.9016 2.0048 2.0048 1.9829 1.0683 1.0683 0.7105 0.7105 0.8072 0.8072
0.5883 0.3831 0.3831 0.3652 0.3236 0.1389 0.2836 0.2434 0.2291 0.2017
0.1875 0.1956 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.48384000
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408448.32162652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61332452
PAW double counting = 62378.81765682 -60756.53396399
entropy T*S EENTRO = 0.00734827
eigenvalues EBANDS = -2243.07109951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67692280 eV
energy without entropy = -412.68427107 energy(sigma->0) = -412.67937222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.2783321E+00 (-0.7695583E-02)
number of electron 674.0000007 magnetization 6.8191734
augmentation part 200.0195253 magnetization 5.9050020
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.544058 electrons x Angstroem
Tr[quadrupol] -14288.283834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008660 eV
added-field ion interaction -33.466355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39636E+00 rms(broyden)= 0.39635E+00
rms(prec ) = 0.43225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
14.6964 2.1568 2.1568 1.9191 1.0681 1.0681 0.8915 0.8915 0.7116 0.7116
0.5823 0.4999 0.3832 0.3832 0.3677 0.3022 0.1389 0.2470 0.2294 0.2016
0.1959 0.1875 0.1829 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.17736824
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408444.17379069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14138805
PAW double counting = 62419.86483438 -60798.18562120
entropy T*S EENTRO = 0.00351844
eigenvalues EBANDS = -2226.11054976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95525494 eV
energy without entropy = -412.95877337 energy(sigma->0) = -412.95642775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10611
total energy-change (2. order) :-0.5027062E+00 (-0.5695968E-02)
number of electron 674.0000007 magnetization 4.6186926
augmentation part 200.0135531 magnetization 3.6790390
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.541045 electrons x Angstroem
Tr[quadrupol] -14288.498732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008564 eV
added-field ion interaction -21.981098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30462E+00 rms(broyden)= 0.30461E+00
rms(prec ) = 0.33388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
17.3705 2.4260 2.4260 1.9290 1.1533 1.1533 0.9522 0.9522 0.7118 0.7118
0.5879 0.5879 0.3832 0.3832 0.4023 0.3410 0.3042 0.1389 0.2428 0.2301
0.2016 0.1957 0.1874 0.1686 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.66272126
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408432.49487124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51225546
PAW double counting = 62468.84524105 -60847.59613449
entropy T*S EENTRO = 0.00742412
eigenvalues EBANDS = -2248.72219486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45796109 eV
energy without entropy = -413.46538522 energy(sigma->0) = -413.46043580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10887
total energy-change (2. order) :-0.6368085E+00 (-0.6295913E-02)
number of electron 674.0000007 magnetization 2.7459755
augmentation part 200.0593090 magnetization 2.1201756
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.537454 electrons x Angstroem
Tr[quadrupol] -14287.951689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008451 eV
added-field ion interaction -34.663693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24955E+00 rms(broyden)= 0.24955E+00
rms(prec ) = 0.28803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
20.4000 2.4889 2.4889 1.9754 1.3154 1.3154 0.9842 0.9842 0.7108 0.7108
0.6324 0.6324 0.5338 0.3831 0.3831 0.3642 0.3071 0.2904 0.1389 0.2417
0.2298 0.2016 0.1957 0.1875 0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.98023953
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408410.17902086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63113423
PAW double counting = 62476.18852718 -60855.23171556
entropy T*S EENTRO = 0.00279611
eigenvalues EBANDS = -2257.81432781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09476956 eV
energy without entropy = -414.09756567 energy(sigma->0) = -414.09570160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10651
total energy-change (2. order) :-0.2892875E+00 (-0.4060553E-02)
number of electron 674.0000007 magnetization 2.2739042
augmentation part 200.1102070 magnetization 2.0103324
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.537599 electrons x Angstroem
Tr[quadrupol] -14287.411297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008455 eV
added-field ion interaction -39.485072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21885E+00 rms(broyden)= 0.21885E+00
rms(prec ) = 0.25713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
21.2609 2.5523 2.5523 1.9330 1.4655 1.4655 0.9617 0.9617 0.7107 0.7107
0.6792 0.6792 0.5891 0.3832 0.3832 0.3575 0.3575 0.3017 0.1389 0.2592
0.2394 0.2303 0.2016 0.1957 0.1875 0.1679 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.15885602
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408386.60525508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13361609
PAW double counting = 62466.61734136 -60845.77003284
entropy T*S EENTRO = 0.00182506
eigenvalues EBANDS = -2276.24800532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38405710 eV
energy without entropy = -414.38588216 energy(sigma->0) = -414.38466545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.1927794E+00 (-0.1786699E-02)
number of electron 674.0000007 magnetization 2.3786121
augmentation part 200.1457203 magnetization 2.1997171
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.500512 electrons x Angstroem
Tr[quadrupol] -14286.686762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007329 eV
added-field ion interaction -38.254469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19103E+00 rms(broyden)= 0.19103E+00
rms(prec ) = 0.22620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4602
21.3331 2.6714 2.6714 1.7813 1.5637 1.5637 0.9603 0.9603 0.7114 0.7114
0.7065 0.7065 0.6073 0.3832 0.3832 0.4001 0.4001 0.3070 0.3070 0.1389
0.2428 0.2304 0.2243 0.2016 0.1958 0.1875 0.1679 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.39058489
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408363.67392988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81947202
PAW double counting = 62475.86277892 -60855.13459117
entropy T*S EENTRO = 0.00140059
eigenvalues EBANDS = -2300.17014949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57683651 eV
energy without entropy = -414.57823709 energy(sigma->0) = -414.57730337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) :-0.9909874E-01 (-0.9270647E-03)
number of electron 674.0000007 magnetization 2.4058841
augmentation part 200.1629791 magnetization 2.1893112
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.458221 electrons x Angstroem
Tr[quadrupol] -14286.083403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006143 eV
added-field ion interaction -35.022103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16278E+00 rms(broyden)= 0.16278E+00
rms(prec ) = 0.19301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4508
21.6392 2.7941 2.7941 1.7158 1.7158 1.4939 1.0391 1.0391 0.7123 0.7123
0.7463 0.7463 0.5772 0.5772 0.3832 0.3832 0.3896 0.3435 0.3041 0.1389
0.2580 0.2402 0.2300 0.2016 0.1958 0.1875 0.1678 0.1678 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.62413805
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408346.38537190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65436188
PAW double counting = 62491.92538477 -60871.32727546
entropy T*S EENTRO = 0.00094377
eigenvalues EBANDS = -2320.49571396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67593525 eV
energy without entropy = -414.67687902 energy(sigma->0) = -414.67624984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10822
total energy-change (2. order) :-0.1082896E+00 (-0.9237235E-03)
number of electron 674.0000007 magnetization 2.0001381
augmentation part 200.1855017 magnetization 1.7594620
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.397513 electrons x Angstroem
Tr[quadrupol] -14285.292547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004623 eV
added-field ion interaction -30.382186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13560E+00 rms(broyden)= 0.13560E+00
rms(prec ) = 0.16316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
22.2843 2.8285 2.8285 1.7932 1.7932 1.3657 1.1432 1.1432 0.7123 0.7123
0.7941 0.7941 0.5863 0.5863 0.3832 0.3832 0.4617 0.3626 0.3287 0.3033
0.1389 0.2494 0.2411 0.2300 0.2016 0.1957 0.1875 0.1672 0.1672 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.26557414
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408323.07373010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45442541
PAW double counting = 62512.38874319 -60891.98227026
entropy T*S EENTRO = 0.00064625
eigenvalues EBANDS = -2348.16521102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78422480 eV
energy without entropy = -414.78487105 energy(sigma->0) = -414.78444022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.7565544E-01 (-0.8151132E-03)
number of electron 674.0000007 magnetization 1.5196005
augmentation part 200.2194240 magnetization 1.3455256
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.343693 electrons x Angstroem
Tr[quadrupol] -14284.536815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003456 eV
added-field ion interaction -25.243199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11236E+00 rms(broyden)= 0.11236E+00
rms(prec ) = 0.13704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
22.7415 2.8771 2.8771 1.8301 1.8301 1.3468 1.2326 1.2326 0.8829 0.8829
0.7118 0.7118 0.6153 0.6153 0.5429 0.3832 0.3832 0.3734 0.3734 0.3024
0.3024 0.1389 0.2454 0.2302 0.2380 0.2016 0.1958 0.1875 0.1679 0.1679
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.40572799
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408297.14979883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26571635
PAW double counting = 62521.45194747 -60901.20637602
entropy T*S EENTRO = -0.00003171
eigenvalues EBANDS = -2378.95466311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85988024 eV
energy without entropy = -414.85984853 energy(sigma->0) = -414.85986967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.8183947E-01 (-0.6157886E-03)
number of electron 674.0000007 magnetization 1.3970727
augmentation part 200.2498789 magnetization 1.3105706
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.291926 electrons x Angstroem
Tr[quadrupol] -14283.777974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002493 eV
added-field ion interaction -20.570106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10091E+00 rms(broyden)= 0.10090E+00
rms(prec ) = 0.12580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
22.7364 2.9710 2.9710 1.8599 1.8599 1.3926 1.2188 1.2188 0.9453 0.9453
0.7114 0.7114 0.6330 0.6330 0.5405 0.5405 0.3832 0.3832 0.3846 0.3454
0.3046 0.1389 0.2875 0.2301 0.2429 0.2403 0.2016 0.1958 0.1875 0.1679
0.1679 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.07978381
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408272.59975945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09076516
PAW double counting = 62520.66014086 -60900.49435540
entropy T*S EENTRO = -0.00000312
eigenvalues EBANDS = -2408.00588917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94171971 eV
energy without entropy = -414.94171659 energy(sigma->0) = -414.94171867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11461
total energy-change (2. order) :-0.9335209E-01 (-0.6762678E-03)
number of electron 674.0000007 magnetization 1.3841946
augmentation part 200.2695252 magnetization 1.2966322
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.234304 electrons x Angstroem
Tr[quadrupol] -14282.969510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001606 eV
added-field ion interaction -10.218197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73103E-01 rms(broyden)= 0.73101E-01
rms(prec ) = 0.87356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
22.6572 3.2801 3.2801 1.9174 1.9174 1.7582 1.1154 1.1154 1.0782 1.0782
0.7116 0.7116 0.7205 0.7205 0.6582 0.6582 0.3832 0.3832 0.4064 0.3608
0.3173 0.3036 0.1389 0.2672 0.2301 0.2429 0.2384 0.2016 0.1958 0.1875
0.1679 0.1679 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.43258031
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408244.50211544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92704581
PAW double counting = 62525.37067879 -60905.26184949
entropy T*S EENTRO = -0.00014101
eigenvalues EBANDS = -2446.32886839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03507180 eV
energy without entropy = -415.03493078 energy(sigma->0) = -415.03502479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13193
total energy-change (2. order) :-0.8937559E-01 (-0.2087580E-02)
number of electron 674.0000007 magnetization 0.8513246
augmentation part 200.2938717 magnetization 0.6996239
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.076230 electrons x Angstroem
Tr[quadrupol] -14280.516371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction -3.324448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61756E-01 rms(broyden)= 0.61744E-01
rms(prec ) = 0.71363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
22.8698 3.5321 3.5321 2.3281 2.0774 2.0774 1.1693 1.1693 1.0208 1.0208
0.7116 0.7116 0.8983 0.6936 0.6293 0.6293 0.3832 0.3832 0.4798 0.3730
0.3641 0.3099 0.3023 0.1389 0.2589 0.2300 0.2400 0.2400 0.2016 0.1958
0.1875 0.1679 0.1679 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32776496
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408189.26301309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74510319
PAW double counting = 62537.53191070 -60917.47722300
entropy T*S EENTRO = -0.00033746
eigenvalues EBANDS = -2508.31625030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12444739 eV
energy without entropy = -415.12410992 energy(sigma->0) = -415.12433490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12451
total energy-change (2. order) :-0.1512631E+00 (-0.1423567E-02)
number of electron 674.0000007 magnetization 0.4313806
augmentation part 200.3075842 magnetization 0.3385512
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.013497 electrons x Angstroem
Tr[quadrupol] -14278.701269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.548327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49806E-01 rms(broyden)= 0.49799E-01
rms(prec ) = 0.53587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4834
23.1206 4.9473 2.7368 2.7368 2.1140 2.1140 1.1591 1.1591 1.1233 1.1233
0.7116 0.7116 0.7693 0.7693 0.6631 0.6631 0.6120 0.3832 0.3832 0.4324
0.3672 0.3314 0.1389 0.3070 0.2946 0.2513 0.2300 0.2396 0.2396 0.2016
0.1958 0.1875 0.1679 0.1679 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20070521
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408147.44572609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51626700
PAW double counting = 62534.18189791 -60914.06834706
entropy T*S EENTRO = 0.00009856
eigenvalues EBANDS = -2553.98820365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27571051 eV
energy without entropy = -415.27580907 energy(sigma->0) = -415.27574337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11197
total energy-change (2. order) :-0.8103646E-01 (-0.4768679E-03)
number of electron 674.0000007 magnetization 0.2485396
augmentation part 200.3074914 magnetization 0.2260920
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.014542 electrons x Angstroem
Tr[quadrupol] -14278.190361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.504011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55078E-01 rms(broyden)= 0.55076E-01
rms(prec ) = 0.64353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
23.2404 5.6102 2.7860 2.7860 2.0954 2.0954 1.2565 1.2565 1.1107 1.1107
0.7116 0.7116 0.8257 0.8257 0.6889 0.6433 0.6433 0.3832 0.3832 0.4505
0.3692 0.3428 0.1389 0.3127 0.2998 0.2576 0.1875 0.2016 0.1958 0.2400
0.2400 0.2297 0.2268 0.1679 0.1679 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15638837
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408135.95818873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40752611
PAW double counting = 62528.11166284 -60907.92573678
entropy T*S EENTRO = -0.00000414
eigenvalues EBANDS = -2565.47599226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35674698 eV
energy without entropy = -415.35674284 energy(sigma->0) = -415.35674560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) :-0.2409483E-01 (-0.2524175E-03)
number of electron 674.0000007 magnetization 0.2061251
augmentation part 200.3037945 magnetization 0.2131300
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.007239 electrons x Angstroem
Tr[quadrupol] -14277.984093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.250905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53575E-01 rms(broyden)= 0.53575E-01
rms(prec ) = 0.65203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
23.2824 5.9274 2.7893 2.7893 2.0848 2.0848 1.3023 1.1209 1.1209 1.1853
0.7116 0.7116 0.8662 0.8662 0.8064 0.6162 0.6162 0.3832 0.3832 0.4131
0.3827 0.3571 0.3571 0.3072 0.2975 0.1389 0.2584 0.2300 0.2427 0.2380
0.2016 0.1875 0.1958 0.1679 0.1679 0.1655 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90328624
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408132.54541395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37487861
PAW double counting = 62527.76463152 -60907.55355015
entropy T*S EENTRO = 0.00050421
eigenvalues EBANDS = -2568.65277589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38084181 eV
energy without entropy = -415.38134601 energy(sigma->0) = -415.38100987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10700
total energy-change (2. order) :-0.2048969E-01 (-0.1409298E-03)
number of electron 674.0000007 magnetization 0.1794619
augmentation part 200.3001751 magnetization 0.1896165
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.003934 electrons x Angstroem
Tr[quadrupol] -14277.881515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.136359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42899E-01 rms(broyden)= 0.42898E-01
rms(prec ) = 0.51567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
23.3826 6.2696 2.6740 2.4757 2.4757 2.0391 2.0391 1.1343 1.1343 1.1033
1.1033 0.7116 0.7116 0.8218 0.8218 0.5892 0.5892 0.5844 0.5602 0.3832
0.3832 0.3762 0.3597 0.1389 0.3202 0.3012 0.2822 0.2485 0.2300 0.2391
0.2391 0.2016 0.1958 0.1875 0.1679 0.1679 0.1655 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78874188
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408131.64324882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35386519
PAW double counting = 62531.16205808 -60910.96455177
entropy T*S EENTRO = 0.00035520
eigenvalues EBANDS = -2569.42614887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40133150 eV
energy without entropy = -415.40168670 energy(sigma->0) = -415.40144990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11685
total energy-change (2. order) :-0.6321468E-01 (-0.2552999E-03)
number of electron 674.0000007 magnetization 0.0991436
augmentation part 200.2935710 magnetization 0.1055722
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.003540 electrons x Angstroem
Tr[quadrupol] -14277.774039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.122679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28781E-01 rms(broyden)= 0.28780E-01
rms(prec ) = 0.31918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
23.4470 6.6557 3.2221 2.5641 2.5641 2.0206 2.0206 1.2014 1.2014 1.1316
1.1316 0.7116 0.7116 0.8405 0.8405 0.6224 0.6224 0.6212 0.5780 0.3832
0.3832 0.4265 0.3605 0.3605 0.3124 0.3023 0.1389 0.2727 0.2476 0.2300
0.2388 0.2388 0.2016 0.1958 0.1875 0.1679 0.1679 0.1655 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52970407
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408131.70883873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29743530
PAW double counting = 62537.74543688 -60917.58951015
entropy T*S EENTRO = 0.00036224
eigenvalues EBANDS = -2569.06673339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46454617 eV
energy without entropy = -415.46490841 energy(sigma->0) = -415.46466692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11952
total energy-change (2. order) :-0.6057897E-01 (-0.3015416E-03)
number of electron 674.0000007 magnetization 0.1387979
augmentation part 200.2881813 magnetization 0.1552637
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.019366 electrons x Angstroem
Tr[quadrupol] -14277.739286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.671236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18675E-01 rms(broyden)= 0.18673E-01
rms(prec ) = 0.20129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
23.3336 8.3719 2.9296 2.9296 2.3280 2.1037 2.1037 1.3336 1.3336 1.1666
1.1666 0.9455 0.9455 0.7116 0.7116 0.7116 0.7116 0.6012 0.6012 0.5409
0.3832 0.3832 0.3918 0.3681 0.3459 0.3098 0.3015 0.1389 0.2703 0.2471
0.2300 0.2387 0.2387 0.2016 0.1958 0.1875 0.1679 0.1679 0.1655 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98113583
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408132.99580960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24738404
PAW double counting = 62539.46140132 -60919.31907812
entropy T*S EENTRO = 0.00022870
eigenvalues EBANDS = -2567.22798491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52512514 eV
energy without entropy = -415.52535384 energy(sigma->0) = -415.52520137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12486
total energy-change (2. order) :-0.7420762E-01 (-0.4050773E-03)
number of electron 674.0000007 magnetization 0.1084060
augmentation part 200.2847704 magnetization 0.1035509
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.019574 electrons x Angstroem
Tr[quadrupol] -14277.471047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.678422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18272E-01 rms(broyden)= 0.18271E-01
rms(prec ) = 0.21272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5342
23.4363 9.4253 3.2628 3.2628 2.1363 2.1363 1.8968 1.4475 1.4475 1.1484
1.1484 0.9224 0.9224 0.7116 0.7116 0.8005 0.8005 0.6049 0.6049 0.5664
0.3832 0.3832 0.4388 0.3788 0.3591 0.3404 0.1389 0.3039 0.3039 0.2701
0.2469 0.2300 0.2388 0.2388 0.2016 0.1958 0.1875 0.1679 0.1679 0.1655
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97394999
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408128.88937273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17815893
PAW double counting = 62541.26905479 -60921.13284505
entropy T*S EENTRO = 0.00003859
eigenvalues EBANDS = -2571.32591488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59933275 eV
energy without entropy = -415.59937134 energy(sigma->0) = -415.59934562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11519
total energy-change (2. order) :-0.4363035E-01 (-0.1538760E-03)
number of electron 674.0000007 magnetization -0.0055663
augmentation part 200.2823416 magnetization -0.0101338
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.029236 electrons x Angstroem
Tr[quadrupol] -14277.431175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.013306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14058E-01 rms(broyden)= 0.14058E-01
rms(prec ) = 0.16303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
23.6666 9.8917 3.5284 3.5284 2.1476 2.1476 1.7474 1.7474 1.3605 1.1439
1.1439 0.9296 0.9296 0.7116 0.7116 0.8811 0.8811 0.6214 0.6214 0.5914
0.5205 0.3832 0.3832 0.4122 0.3578 0.3578 0.1389 0.3109 0.3109 0.2982
0.2699 0.2468 0.2300 0.2387 0.2387 0.2016 0.1958 0.1875 0.1679 0.1679
0.1655 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63905197
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408129.14489276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14095057
PAW double counting = 62540.25316314 -60920.10974233
entropy T*S EENTRO = -0.00002661
eigenvalues EBANDS = -2570.74906469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64296310 eV
energy without entropy = -415.64293650 energy(sigma->0) = -415.64295423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.3067831E-01 (-0.8523201E-04)
number of electron 674.0000007 magnetization -0.0399822
augmentation part 200.2808844 magnetization -0.0228372
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.045880 electrons x Angstroem
Tr[quadrupol] -14277.533805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -1.590204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83727E-02 rms(broyden)= 0.83716E-02
rms(prec ) = 0.92484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
23.6910 10.4527 3.6456 3.6456 2.1687 2.1687 1.9652 1.9652 1.2776 1.1660
1.1660 1.0478 1.0478 0.7116 0.7116 0.8713 0.8713 0.6187 0.6187 0.6265
0.5667 0.5042 0.3832 0.3832 0.3852 0.3719 0.3488 0.1389 0.3135 0.2999
0.2967 0.2693 0.2468 0.2300 0.2388 0.2388 0.2016 0.1958 0.1875 0.1679
0.1679 0.1655 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.06211734
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408131.92709703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11827762
PAW double counting = 62536.27642493 -60916.10771725
entropy T*S EENTRO = 0.00004686
eigenvalues EBANDS = -2567.42329149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67364141 eV
energy without entropy = -415.67368827 energy(sigma->0) = -415.67365703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11146
total energy-change (2. order) :-0.3357491E-01 (-0.5733910E-04)
number of electron 674.0000007 magnetization -0.0060037
augmentation part 200.2792547 magnetization 0.0140216
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.056248 electrons x Angstroem
Tr[quadrupol] -14277.500625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -3.795602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65356E-02 rms(broyden)= 0.65349E-02
rms(prec ) = 0.69712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5620
23.6113 11.1230 3.7037 3.7037 2.2790 2.2790 2.0977 2.0977 1.2751 1.1526
1.1526 1.1535 1.1535 0.7116 0.7116 0.8595 0.8595 0.6160 0.6160 0.6387
0.6387 0.5439 0.3832 0.3832 0.4143 0.3711 0.3565 0.1389 0.3324 0.3089
0.3020 0.2847 0.2689 0.2469 0.2300 0.2388 0.2388 0.2016 0.1958 0.1875
0.1679 0.1679 0.1655 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85668896
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408134.24714975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09710580
PAW double counting = 62533.73197277 -60913.53732431
entropy T*S EENTRO = 0.00012610
eigenvalues EBANDS = -2562.93623351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70721632 eV
energy without entropy = -415.70734243 energy(sigma->0) = -415.70725836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10474
total energy-change (2. order) :-0.2056182E-01 (-0.2588189E-04)
number of electron 674.0000007 magnetization 0.0019459
augmentation part 200.2779685 magnetization 0.0100324
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.064045 electrons x Angstroem
Tr[quadrupol] -14277.556926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -3.366332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63303E-02 rms(broyden)= 0.63298E-02
rms(prec ) = 0.89462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
23.6770 11.6876 3.1367 2.5184 2.5184 2.1105 2.1105 1.4226 1.1582 1.1582
0.8864 0.8261 0.8261 0.6858 0.6054 0.6054 0.6459 0.6459 0.4837 0.4482
0.4482 0.3843 0.1299 0.3662 0.3404 0.3221 0.3037 0.3037 0.1686 0.1686
0.1658 0.1655 0.1881 0.1957 0.2671 0.2708 0.2244 0.2467 0.2387 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28593108
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408135.20857915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08525787
PAW double counting = 62533.68417746 -60913.47905204
entropy T*S EENTRO = 0.00012517
eigenvalues EBANDS = -2562.42323614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72777814 eV
energy without entropy = -415.72790331 energy(sigma->0) = -415.72781986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9182
total energy-change (2. order) :-0.6110286E-02 (-0.8378463E-05)
number of electron 674.0000007 magnetization 0.0027651
augmentation part 200.2776575 magnetization 0.0063340
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.068789 electrons x Angstroem
Tr[quadrupol] -14277.535492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -4.641866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61117E-02 rms(broyden)= 0.61115E-02
rms(prec ) = 0.88755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
23.6427 12.0634 3.4580 2.4822 2.4822 2.1165 2.1165 1.4446 1.2472 1.1491
1.1491 0.7894 0.7894 0.6386 0.6386 0.6985 0.6589 0.6589 0.4945 0.4659
0.4659 0.3939 0.3939 0.1299 0.3601 0.3351 0.1686 0.1686 0.1658 0.1655
0.1882 0.1957 0.3166 0.2990 0.2990 0.2699 0.2243 0.2387 0.2387 0.2493
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.01037833
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408136.21904413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08428897
PAW double counting = 62532.47476020 -60912.25553432
entropy T*S EENTRO = 0.00017492
eigenvalues EBANDS = -2560.15651001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73388843 eV
energy without entropy = -415.73406335 energy(sigma->0) = -415.73394674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8555
total energy-change (2. order) :-0.3315696E-02 (-0.5627474E-05)
number of electron 674.0000007 magnetization 0.0084364
augmentation part 200.2778010 magnetization 0.0101753
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.072778 electrons x Angstroem
Tr[quadrupol] -14277.585893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -4.693916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31808E-02 rms(broyden)= 0.31805E-02
rms(prec ) = 0.42022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5649
23.6205 12.1025 3.6683 2.4403 2.4403 2.1244 2.1244 1.7240 1.2983 1.1415
1.1415 0.8511 0.8076 0.8076 0.6461 0.6461 0.5662 0.5662 0.5870 0.5692
0.4796 0.4138 0.4034 0.1293 0.3618 0.1686 0.1686 0.1658 0.1655 0.1885
0.1957 0.3359 0.3183 0.3003 0.3003 0.2893 0.2692 0.2242 0.2490 0.2465
0.2388 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95831237
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408137.37194061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08379535
PAW double counting = 62533.25724555 -60913.04475790
entropy T*S EENTRO = 0.00018035
eigenvalues EBANDS = -2558.94763684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73720412 eV
energy without entropy = -415.73738448 energy(sigma->0) = -415.73726424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7045
total energy-change (2. order) :-0.6180077E-03 (-0.1612534E-05)
number of electron 674.0000007 magnetization 0.0093892
augmentation part 200.2777113 magnetization 0.0096520
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.075496 electrons x Angstroem
Tr[quadrupol] -14277.644149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -4.418705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21420E-02 rms(broyden)= 0.21418E-02
rms(prec ) = 0.25824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
23.6262 12.0534 3.7868 2.4234 2.4234 2.1191 2.1191 1.8262 1.1527 1.1527
1.2047 0.9947 0.8287 0.8287 0.5790 0.5790 0.6565 0.6565 0.6015 0.6015
0.4476 0.4476 0.4161 0.1309 0.3614 0.1687 0.1687 0.1658 0.1655 0.1890
0.1957 0.3460 0.3341 0.3077 0.3077 0.2999 0.2999 0.2708 0.2239 0.2479
0.2459 0.2384 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.23351181
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408138.31075950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08523847
PAW double counting = 62533.45944789 -60913.24935301
entropy T*S EENTRO = 0.00018236
eigenvalues EBANDS = -2558.28368776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73782213 eV
energy without entropy = -415.73800449 energy(sigma->0) = -415.73788292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6510
total energy-change (2. order) :-0.1038023E-03 (-0.7246811E-06)
number of electron 674.0000007 magnetization 0.0037406
augmentation part 200.2776883 magnetization 0.0037368
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.077529 electrons x Angstroem
Tr[quadrupol] -14277.684268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -4.306379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16007E-02 rms(broyden)= 0.16005E-02
rms(prec ) = 0.18544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
23.6450 12.0044 4.0555 2.3530 2.3530 2.1111 2.1111 2.0191 1.3542 1.3542
1.1714 1.1714 0.8231 0.8231 0.6976 0.6976 0.6718 0.6718 0.6317 0.6317
0.4597 0.4544 0.4544 0.3985 0.1308 0.3639 0.1957 0.1887 0.1686 0.1686
0.1658 0.1655 0.3449 0.3231 0.3231 0.3037 0.3037 0.2855 0.2696 0.2242
0.2383 0.2383 0.2480 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.34582818
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408139.00877796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08616175
PAW double counting = 62533.36529310 -60913.15579721
entropy T*S EENTRO = 0.00017974
eigenvalues EBANDS = -2557.69841113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73792593 eV
energy without entropy = -415.73810567 energy(sigma->0) = -415.73798585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6822
total energy-change (2. order) :-0.3820861E-03 (-0.1038777E-05)
number of electron 674.0000007 magnetization -0.0011836
augmentation part 200.2777448 magnetization -0.0002576
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.080583 electrons x Angstroem
Tr[quadrupol] -14277.738513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction -4.235548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10113E-02 rms(broyden)= 0.10110E-02
rms(prec ) = 0.11134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
19.0809 11.0159 3.1554 2.0952 2.0952 1.8146 1.8146 1.5272 1.5272 1.0154
1.0154 0.8482 0.8482 0.7843 0.7843 0.6499 0.6499 0.6432 0.5211 0.4731
0.0915 0.3990 0.3746 0.3609 0.3434 0.3111 0.3063 0.2989 0.1928 0.2065
0.2804 0.2693 0.2509 0.2386 0.2386 0.2462 0.1676 0.1676 0.1658 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41664505
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408139.98328568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08643892
PAW double counting = 62533.00722556 -60912.79799082
entropy T*S EENTRO = 0.00017775
eigenvalues EBANDS = -2556.79511640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73830802 eV
energy without entropy = -415.73848577 energy(sigma->0) = -415.73836727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6492
total energy-change (2. order) :-0.2677435E-03 (-0.4805835E-06)
number of electron 674.0000007 magnetization 0.0022761
augmentation part 200.2776943 magnetization 0.0042769
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.082244 electrons x Angstroem
Tr[quadrupol] -14277.758490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -4.322871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72896E-03 rms(broyden)= 0.72853E-03
rms(prec ) = 0.83735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
19.1592 11.2872 3.1863 2.0993 2.0993 1.7830 1.7830 1.7103 1.7103 1.0899
0.9971 0.9971 0.8717 0.8717 0.7984 0.6877 0.6502 0.6502 0.5495 0.4782
0.0950 0.4062 0.3773 0.3700 0.3502 0.1676 0.1676 0.1658 0.1655 0.1928
0.2041 0.3270 0.3076 0.3076 0.2915 0.2710 0.2648 0.2387 0.2387 0.2461
0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32931449
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408140.42400022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08622369
PAW double counting = 62532.87354669 -60912.66475735
entropy T*S EENTRO = 0.00016862
eigenvalues EBANDS = -2556.26666928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73857576 eV
energy without entropy = -415.73874438 energy(sigma->0) = -415.73863197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5270
total energy-change (2. order) :-0.3882928E-03 (-0.4713355E-06)
number of electron 674.0000007 magnetization 0.0004336
augmentation part 200.2775853 magnetization 0.0013648
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.083143 electrons x Angstroem
Tr[quadrupol] -14277.752918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction -4.618175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76700E-03 rms(broyden)= 0.76663E-03
rms(prec ) = 0.10041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
19.1425 11.3356 3.2918 2.1440 2.0185 2.0185 1.7862 1.7862 1.6722 1.1062
1.0554 1.0554 0.8639 0.8639 0.7806 0.6399 0.6399 0.6723 0.6550 0.4783
0.4783 0.0981 0.3872 0.3803 0.3654 0.3438 0.1675 0.1675 0.1656 0.1658
0.1926 0.2030 0.3157 0.3067 0.3035 0.2867 0.2693 0.2569 0.2387 0.2387
0.2459 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.03400598
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408140.63977266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08636861
PAW double counting = 62532.94687491 -60912.73858551
entropy T*S EENTRO = 0.00017314
eigenvalues EBANDS = -2555.75562614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73896406 eV
energy without entropy = -415.73913720 energy(sigma->0) = -415.73902177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.1738500E-03 (-0.2537049E-06)
number of electron 674.0000007 magnetization -0.0023293
augmentation part 200.2776082 magnetization -0.0011164
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.083995 electrons x Angstroem
Tr[quadrupol] -14277.749047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction -4.916115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67781E-03 rms(broyden)= 0.67740E-03
rms(prec ) = 0.92264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
19.1277 11.3367 3.5725 2.3497 2.0332 2.0332 1.7798 1.7798 1.7546 1.1288
1.1288 1.0789 0.8445 0.8445 0.8221 0.7021 0.7021 0.6650 0.6650 0.5245
0.4824 0.0996 0.3902 0.3902 0.3626 0.3626 0.3399 0.1675 0.1675 0.1658
0.1656 0.1928 0.2034 0.3111 0.3069 0.3004 0.2863 0.2692 0.2387 0.2387
0.2574 0.2460 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.73606135
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408140.85430985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08640190
PAW double counting = 62532.90945265 -60912.70160420
entropy T*S EENTRO = 0.00017214
eigenvalues EBANDS = -2555.24290951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73913791 eV
energy without entropy = -415.73931005 energy(sigma->0) = -415.73919529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5092
total energy-change (2. order) :-0.1654295E-03 (-0.3311276E-06)
number of electron 674.0000007 magnetization -0.0013087
augmentation part 200.2776549 magnetization 0.0003303
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.084979 electrons x Angstroem
Tr[quadrupol] -14277.747471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -5.227274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45340E-03 rms(broyden)= 0.45280E-03
rms(prec ) = 0.59115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
19.3450 11.3473 4.0810 2.4424 2.1526 2.1526 1.7433 1.7433 1.7663 1.2733
1.0501 1.0501 0.8842 0.8842 0.8609 0.7200 0.7200 0.6587 0.6587 0.6157
0.4760 0.4760 0.0958 0.3953 0.3800 0.3733 0.3477 0.1675 0.1675 0.1656
0.1658 0.1928 0.2037 0.3303 0.3095 0.3065 0.2962 0.2818 0.2692 0.2383
0.2383 0.2520 0.2458 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42489793
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.13126761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08646258
PAW double counting = 62532.83542774 -60912.62799330
entropy T*S EENTRO = 0.00017393
eigenvalues EBANDS = -2554.65460222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73930334 eV
energy without entropy = -415.73947726 energy(sigma->0) = -415.73936131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4641
total energy-change (2. order) :-0.8780108E-04 (-0.2402152E-06)
number of electron 674.0000007 magnetization 0.0009196
augmentation part 200.2776179 magnetization 0.0021191
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.085773 electrons x Angstroem
Tr[quadrupol] -14277.729218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -5.787923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40191E-03 rms(broyden)= 0.40123E-03
rms(prec ) = 0.54648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
11.9299 9.3066 3.8993 2.4993 2.3457 1.7587 1.2851 1.2851 1.2304 1.2304
1.0514 0.9973 0.7991 0.7437 0.7437 0.7207 0.5953 0.5953 0.4989 0.0777
0.4115 0.3984 0.3713 0.3488 0.3474 0.2025 0.1676 0.1676 0.1656 0.1658
0.3199 0.3070 0.2288 0.2943 0.2799 0.2398 0.2686 0.2582 0.2481 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.86424505
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.33832779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08668850
PAW double counting = 62532.81567960 -60912.60831328
entropy T*S EENTRO = 0.00017164
eigenvalues EBANDS = -2553.88713246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73939114 eV
energy without entropy = -415.73956277 energy(sigma->0) = -415.73944835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.2102385E-04 (-0.1440815E-06)
number of electron 674.0000007 magnetization 0.0007169
augmentation part 200.2775683 magnetization 0.0013471
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.086425 electrons x Angstroem
Tr[quadrupol] -14277.710159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction -6.347622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32062E-03 rms(broyden)= 0.31976E-03
rms(prec ) = 0.43122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
11.9272 9.4736 4.3209 2.6166 2.3515 1.7609 1.3117 1.3117 1.2978 1.2978
1.0530 1.0530 0.8362 0.7523 0.7207 0.7207 0.7009 0.5759 0.5759 0.0779
0.4545 0.4121 0.3883 0.3779 0.2007 0.1676 0.1676 0.1657 0.1658 0.3475
0.3438 0.3152 0.3025 0.2286 0.2889 0.2798 0.2399 0.2688 0.2481 0.2549
0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.30454280
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.52484330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08702477
PAW double counting = 62532.80817988 -60912.60076269
entropy T*S EENTRO = 0.00017113
eigenvalues EBANDS = -2553.14132235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73941216 eV
energy without entropy = -415.73958329 energy(sigma->0) = -415.73946920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) :-0.8340916E-04 (-0.6675786E-07)
number of electron 674.0000007 magnetization -0.0010202
augmentation part 200.2775648 magnetization -0.0005097
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.087021 electrons x Angstroem
Tr[quadrupol] -14277.675650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -7.170340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23278E-03 rms(broyden)= 0.23161E-03
rms(prec ) = 0.30226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
12.0648 9.4307 4.7444 2.7236 2.3516 1.9310 1.7310 1.2568 1.2568 1.2127
1.1722 1.1722 0.9802 0.7959 0.7329 0.7329 0.7045 0.5770 0.5770 0.5233
0.0780 0.4205 0.3956 0.1992 0.1676 0.1676 0.1656 0.1658 0.3799 0.3691
0.3485 0.3366 0.3150 0.3017 0.2286 0.2849 0.2394 0.2748 0.2686 0.2471
0.2558 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.48182209
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.65668726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08708480
PAW double counting = 62532.76589072 -60912.55834180
entropy T*S EENTRO = 0.00017228
eigenvalues EBANDS = -2552.18703401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73949557 eV
energy without entropy = -415.73966785 energy(sigma->0) = -415.73955300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4409
total energy-change (2. order) :-0.1180652E-03 (-0.1055748E-06)
number of electron 674.0000007 magnetization -0.0007763
augmentation part 200.2776444 magnetization -0.0000866
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.086219 electrons x Angstroem
Tr[quadrupol] -14277.863461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -3.502836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11702E-02 rms(broyden)= 0.11699E-02
rms(prec ) = 0.17065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
12.0631 9.4720 4.7444 2.9123 2.3485 1.9596 1.9387 1.4198 1.4198 1.1386
1.1386 1.0403 0.9807 0.8085 0.8085 0.7393 0.7393 0.0171 0.6361 0.5649
0.5649 0.4646 0.4199 0.3979 0.3786 0.1985 0.1676 0.1676 0.1656 0.1657
0.3643 0.3483 0.3367 0.3122 0.3016 0.2292 0.2843 0.2384 0.2441 0.2519
0.2560 0.2760 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14932935
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.76880077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08701960
PAW double counting = 62532.69709021 -60912.48939864
entropy T*S EENTRO = 0.00017331
eigenvalues EBANDS = -2555.74262430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73961363 eV
energy without entropy = -415.73978695 energy(sigma->0) = -415.73967141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2469
total energy-change (2. order) :-0.1551874E-04 (-0.5446788E-08)
number of electron 674.0000007 magnetization -0.0005478
augmentation part 200.2776428 magnetization 0.0000644
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.085874 electrons x Angstroem
Tr[quadrupol] -14277.954102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction -1.695303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10842E-02 rms(broyden)= 0.10839E-02
rms(prec ) = 0.15965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
11.9965 9.6884 4.7864 3.1470 2.3623 2.0236 1.9060 1.2934 1.2934 1.4713
1.4713 1.0331 0.9764 0.8697 0.8208 0.7475 0.7475 0.0152 0.6479 0.5666
0.5666 0.4638 0.4485 0.4206 0.3997 0.1677 0.1677 0.1654 0.1658 0.1997
0.3788 0.3604 0.3483 0.3337 0.2295 0.3117 0.3012 0.2390 0.2447 0.2508
0.2563 0.2837 0.2754 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.95686460
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.74561561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08695491
PAW double counting = 62532.69036889 -60912.48257527
entropy T*S EENTRO = 0.00017312
eigenvalues EBANDS = -2557.57339740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73962915 eV
energy without entropy = -415.73980227 energy(sigma->0) = -415.73968686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2261
total energy-change (2. order) :-0.1018216E-04 (-0.1725536E-08)
number of electron 674.0000007 magnetization 0.0003587
augmentation part 200.2776308 magnetization 0.0009011
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.085914 electrons x Angstroem
Tr[quadrupol] -14277.992393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction -0.927085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73594E-03 rms(broyden)= 0.73557E-03
rms(prec ) = 0.10804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
11.8978 4.8590 3.2517 3.0807 2.1126 2.1126 1.8529 1.4515 1.2180 1.2180
1.0448 0.9606 0.9606 0.0058 0.7893 0.7893 0.6831 0.6831 0.6340 0.4984
0.4265 0.4265 0.4082 0.1684 0.1649 0.1657 0.3812 0.3636 0.2084 0.3448
0.3235 0.3139 0.2274 0.2958 0.2815 0.2693 0.2693 0.2529 0.2425 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72508210
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.72513543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08689806
PAW double counting = 62532.69171004 -60912.48387239
entropy T*S EENTRO = 0.00017268
eigenvalues EBANDS = -2558.36209200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73963934 eV
energy without entropy = -415.73981201 energy(sigma->0) = -415.73969689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2619
total energy-change (2. order) :-0.3433973E-04 (-0.1272909E-07)
number of electron 674.0000007 magnetization 0.0004306
augmentation part 200.2775731 magnetization 0.0007087
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.086470 electrons x Angstroem
Tr[quadrupol] -14278.006063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction -0.675094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92302E-04 rms(broyden)= 0.88901E-04
rms(prec ) = 0.10022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
11.9093 5.4628 3.4457 3.0545 2.1509 2.1509 1.8312 1.6841 1.3596 1.1258
1.1258 1.0337 1.0337 0.8168 0.8168 0.6887 0.6887 0.6883 0.0030 0.5943
0.5347 0.4339 0.4339 0.3945 0.1685 0.1651 0.1656 0.2045 0.3720 0.3566
0.3249 0.3249 0.2262 0.3083 0.2969 0.2810 0.2433 0.2453 0.2530 0.2682
0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97707033
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.73383104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08687362
PAW double counting = 62532.70163941 -60912.49381622
entropy T*S EENTRO = 0.00017151
eigenvalues EBANDS = -2558.60537890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73967367 eV
energy without entropy = -415.73984518 energy(sigma->0) = -415.73973084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3025
total energy-change (2. order) :-0.3210737E-04 (-0.2615261E-07)
number of electron 674.0000007 magnetization 0.0003672
augmentation part 200.2775543 magnetization 0.0005431
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.087064 electrons x Angstroem
Tr[quadrupol] -14277.996051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -0.939499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33730E-03 rms(broyden)= 0.33646E-03
rms(prec ) = 0.49451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
11.9756 5.9764 3.6634 2.9592 2.1856 2.1856 2.0343 1.7807 1.4348 1.2071
1.2071 1.0302 1.0302 0.8867 0.0031 0.8362 0.7471 0.6898 0.6898 0.6053
0.5369 0.4380 0.1683 0.1652 0.1655 0.4236 0.4035 0.2050 0.3667 0.3667
0.3537 0.2223 0.3246 0.3246 0.3086 0.2969 0.2802 0.2426 0.2452 0.2524
0.2568 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71266224
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.78627848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08689584
PAW double counting = 62532.69732187 -60912.48960478
entropy T*S EENTRO = 0.00017179
eigenvalues EBANDS = -2558.28847186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73970578 eV
energy without entropy = -415.73987757 energy(sigma->0) = -415.73976304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3072722E-04 (-0.3186826E-07)
number of electron 674.0000007 magnetization 0.0001727
augmentation part 200.2775517 magnetization 0.0003065
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.087431 electrons x Angstroem
Tr[quadrupol] -14277.984084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -1.204323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44980E-03 rms(broyden)= 0.44919E-03
rms(prec ) = 0.66843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
12.0114 6.6765 3.7623 3.0238 2.4959 2.0888 2.0888 1.8072 1.4583 1.2438
1.2438 1.0338 1.0338 0.9852 0.8248 0.7839 0.7024 0.7024 0.0030 0.6076
0.5735 0.4836 0.4334 0.4334 0.3992 0.1688 0.1652 0.1655 0.1949 0.2060
0.3719 0.3597 0.2288 0.3331 0.3253 0.3090 0.2982 0.2449 0.2469 0.2523
0.2814 0.2697 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44783704
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.80238823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08688904
PAW double counting = 62532.69826445 -60912.49063604
entropy T*S EENTRO = 0.00017164
eigenvalues EBANDS = -2558.00747201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73973651 eV
energy without entropy = -415.73990815 energy(sigma->0) = -415.73979372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) :-0.1726981E-04 (-0.1133697E-07)
number of electron 674.0000007 magnetization 0.0001224
augmentation part 200.2775601 magnetization 0.0002591
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.087631 electrons x Angstroem
Tr[quadrupol] -14277.972253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction -1.468528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31874E-03 rms(broyden)= 0.31789E-03
rms(prec ) = 0.47716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
12.0224 7.2801 3.9662 2.7370 2.7370 2.3232 2.0978 1.8106 1.4702 1.2392
1.2392 1.1312 1.0179 1.0179 0.8119 0.8119 0.7036 0.7036 0.0005 0.6048
0.6048 0.5207 0.4264 0.4264 0.4330 0.1784 0.1680 0.1653 0.1653 0.3955
0.2055 0.3713 0.3580 0.2286 0.3273 0.3273 0.3108 0.2965 0.2458 0.2479
0.2523 0.2807 0.2677 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18363101
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.82394717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08689871
PAW double counting = 62532.69495623 -60912.48736766
entropy T*S EENTRO = 0.00017183
eigenvalues EBANDS = -2557.72169433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73975378 eV
energy without entropy = -415.73992561 energy(sigma->0) = -415.73981106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2755
total energy-change (2. order) :-0.1496786E-04 (-0.1749345E-07)
number of electron 674.0000007 magnetization -0.0000567
augmentation part 200.2775633 magnetization 0.0000497
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.087797 electrons x Angstroem
Tr[quadrupol] -14277.959610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction -1.733271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28863E-03 rms(broyden)= 0.28769E-03
rms(prec ) = 0.42921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
11.4045 7.2888 3.9516 2.7070 2.3576 2.2488 1.8284 1.5337 1.4367 1.1714
1.0922 0.9597 0.9597 0.0011 0.7567 0.7567 0.6759 0.6759 0.6495 0.5815
0.5200 0.5034 0.4297 0.1721 0.1653 0.1653 0.3769 0.3685 0.3569 0.3230
0.3230 0.3152 0.2322 0.2958 0.2399 0.2463 0.2520 0.2817 0.2700 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91888711
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.82829195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08688666
PAW double counting = 62532.69487367 -60912.48729688
entropy T*S EENTRO = 0.00017172
eigenvalues EBANDS = -2557.45259668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73976875 eV
energy without entropy = -415.73994047 energy(sigma->0) = -415.73982599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.1083650E-04 (-0.9647507E-08)
number of electron 674.0000007 magnetization -0.0002215
augmentation part 200.2775732 magnetization -0.0001056
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.087922 electrons x Angstroem
Tr[quadrupol] -14277.947587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction -1.998064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78136E-04 rms(broyden)= 0.74542E-04
rms(prec ) = 0.10933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
11.4096 7.5271 4.1314 2.8662 2.3586 2.2045 1.8781 1.8781 1.4671 1.2004
1.0797 0.9768 0.9768 0.0011 0.7743 0.7743 0.7368 0.7368 0.6534 0.6126
0.5247 0.4978 0.4362 0.4259 0.1726 0.1653 0.1652 0.3769 0.3573 0.3619
0.2290 0.3222 0.3153 0.2387 0.2468 0.2510 0.2888 0.2958 0.2687 0.2717
0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65409340
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.84426420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08689938
PAW double counting = 62532.69155838 -60912.48398743
entropy T*S EENTRO = 0.00017170
eigenvalues EBANDS = -2557.17184842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73977958 eV
energy without entropy = -415.73995128 energy(sigma->0) = -415.73983682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2822
total energy-change (2. order) :-0.8933537E-05 (-0.2383001E-07)
number of electron 674.0000007 magnetization -0.0002215
augmentation part 200.2775732 magnetization -0.0001056
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.088019 electrons x Angstroem
Tr[quadrupol] -14277.921066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -2.525494 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12666256
Ewald energy TEWEN = 358252.37696430
-Hartree energ DENC = -408141.83742791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08687345
PAW double counting = 62532.68820722 -60912.48060561
entropy T*S EENTRO = 0.00017157
eigenvalues EBANDS = -2556.65126742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73978852 eV
energy without entropy = -415.73996009 energy(sigma->0) = -415.73984571
--------------------------------------------------------------------------------------------------------
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 -73.9010 2 -73.8974 3 -73.8988 4 -73.8957 5 -73.8864
6 -73.8775 7 -73.8855 8 -73.8952 9 -73.9003 10 -73.8962
11 -73.9017 12 -73.8828 13 -73.9005 14 -73.8987 15 -73.9015
16 -73.8966 17 -74.4086 18 -74.4150 19 -74.3957 20 -74.3788
21 -74.4025 22 -74.3972 23 -74.3949 24 -74.4117 25 -74.3778
26 -74.3926 27 -74.3812 28 -74.3941 29 -74.4190 30 -74.4061
31 -74.3971 32 -74.3849 33 -74.3709 34 -74.3517 35 -74.3760
36 -74.3815 37 -74.3808 38 -74.3763 39 -74.3799 40 -74.3801
41 -74.3602 42 -74.3678 43 -74.3561 44 -74.3602 45 -74.3573
46 -74.3794 47 -74.4106 48 -74.3730 49 -73.8263 50 -73.8656
51 -73.8177 52 -73.8871 53 -74.1797 54 -73.8515 55 -73.8511
56 -73.8770 57 -73.8807 58 -73.8674 59 -73.8656 60 -73.8969
61 -73.8826 62 -73.8438 63 -73.8488 64 -73.8856 65 -38.9463
66 -40.6274 67 -39.5292 68 -40.6732 69 -76.4377 70 -76.7112
71 -77.0987 72 -75.6425 73 -95.1363
E-fermi : -0.2096 XC(G=0): -5.0954 alpha+bet : -5.3875
Fermi energy: -0.2095610016
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5142 1.00000
2 -21.6131 1.00000
3 -21.1901 1.00000
4 -20.1970 1.00000
5 -12.8643 1.00000
6 -10.0186 1.00000
7 -9.8321 1.00000
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327 -0.1724 0.02565
328 -0.1683 0.00400
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330 -0.1652 -0.00917
331 -0.1632 -0.01568
332 -0.1592 -0.02589
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350 0.0930 -0.00000
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384 2.4509 0.00000
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386 2.5195 0.00000
387 2.5513 0.00000
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395 3.5206 0.00000
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397 3.6526 0.00000
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399 4.4394 0.00000
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403 4.6116 0.00000
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405 5.0498 0.00000
406 5.2281 0.00000
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411 5.4607 0.00000
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428 6.5083 0.00000
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430 6.6696 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) -37.91451
E6 (eV) : -20.0573
E8 (eV) : -17.8572
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65238 1353.65238 1353.65238
Ewald 393730.27102393352.71220************ -368.03946 -255.39011 186.14247
Hartree403979.61784403665.69383************ -273.24414 -168.30468 137.69482
E(xc) -2993.34382 -2993.51671 -3011.75124 -0.33153 -0.41914 0.17142
Local ************************816174.79475 633.57174 417.47677 -317.08957
n-local 305.45200 302.63587 252.54718 -0.99401 0.44264 1.12165
augment 3338.70149 3339.90767 3447.20119 0.38518 -0.26964 -0.49984
Kinetic 9883.90039 9881.90025 10146.15697 9.40552 6.87007 -7.07431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.85366 -39.80018 -26.80398 0.01823 0.02204 0.00490
-------------------------------------------------------------------------------------
Total -56.81002 -52.73171 1.40506 0.77154 0.42795 0.47153
in kB -29.43083 -27.31803 0.72790 0.39970 0.22170 0.24428
external pressure = -18.67 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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5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.102E+00 0.214E+00 0.289E+04 -.852E-01 -.196E+00 -.289E+04 -.185E-01 -.708E-03 -.119E+01 0.295E-03 -.210E-03 -.396E-03
-.694E-01 -.232E+00 0.289E+04 0.658E-01 0.214E+00 -.289E+04 -.923E-02 0.212E-01 -.118E+01 0.315E-03 -.492E-03 -.291E-03
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0.532E+00 -.303E+00 0.289E+04 -.526E+00 0.321E+00 -.289E+04 -.510E-03 -.844E-02 -.112E+01 -.997E-04 -.282E-03 -.301E-03
0.184E+00 0.707E+00 0.289E+04 -.162E+00 -.708E+00 -.289E+04 -.117E-01 0.501E-02 -.122E+01 0.273E-03 0.334E-03 -.401E-03
0.602E+00 0.216E+00 0.289E+04 -.580E+00 -.203E+00 -.289E+04 -.783E-02 -.160E-01 -.118E+01 -.179E-03 0.326E-03 -.280E-03
0.330E+00 0.395E+00 0.289E+04 -.338E+00 -.383E+00 -.289E+04 0.284E-02 -.118E-01 -.115E+01 -.189E-03 0.565E-03 -.352E-03
0.265E+00 0.104E+00 0.289E+04 -.293E+00 -.104E+00 -.289E+04 0.181E-01 -.997E-02 -.118E+01 -.924E-04 0.260E-03 -.752E-04
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0.322E+00 -.619E+00 0.108E+04 -.375E+00 0.665E+00 -.108E+04 -.162E-01 -.233E-01 -.187E+00 -.184E-03 -.191E-03 -.610E-03
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0.292E+01 0.555E+00 0.107E+04 -.293E+01 -.559E+00 -.107E+04 0.551E-02 0.216E-01 -.741E-01 -.285E-03 -.114E-03 -.620E-03
0.170E+01 -.109E+01 0.107E+04 -.170E+01 0.107E+01 -.107E+04 0.268E-01 -.465E-01 -.115E+00 0.182E-03 -.475E-03 -.774E-03
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0.669E+00 0.191E+01 0.107E+04 -.682E+00 -.192E+01 -.107E+04 -.560E-02 -.953E-02 -.236E+00 0.358E-03 0.111E-03 -.517E-03
0.213E+01 0.329E+01 0.107E+04 -.217E+01 -.328E+01 -.107E+04 0.584E-02 -.739E-02 -.184E+00 -.163E-03 0.531E-03 -.379E-03
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0.148E+02 0.171E+02 -.752E+03 -.147E+02 -.171E+02 0.751E+03 -.634E-01 -.774E-01 0.323E+00 -.234E-03 0.180E-03 -.450E-03
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0.535E+01 0.139E+02 -.764E+03 -.531E+01 -.139E+02 0.764E+03 -.232E-01 -.166E-01 0.436E+00 -.427E-04 0.501E-03 -.199E-03
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0.229E+01 0.260E+01 -.771E+03 -.230E+01 -.260E+01 0.771E+03 0.116E-01 -.296E-02 0.472E+00 -.316E-03 0.578E-03 -.289E-03
0.710E+01 -.375E+01 -.765E+03 -.707E+01 0.375E+01 0.765E+03 -.236E-01 0.243E-02 0.440E+00 0.138E-03 -.177E-03 -.478E-03
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-.589E+01 0.161E+02 -.737E+03 0.591E+01 -.161E+02 0.737E+03 0.142E-02 -.871E-01 0.494E+00 0.483E-04 0.113E-03 -.186E-03
0.151E+01 -.721E+01 -.737E+03 -.166E+01 0.731E+01 0.737E+03 0.145E+00 -.622E-01 0.140E+00 -.107E-03 -.341E-03 -.415E-03
-.139E+02 0.642E+01 -.760E+03 0.139E+02 -.641E+01 0.760E+03 0.418E-01 0.978E-02 0.452E+00 0.297E-03 -.887E-04 -.274E-03
-.664E+01 -.190E+02 -.753E+03 0.661E+01 0.189E+02 0.753E+03 0.406E-01 0.573E-01 0.478E+00 -.217E-03 0.878E-04 -.207E-03
-.473E+01 -.328E+01 -.769E+03 0.468E+01 0.328E+01 0.769E+03 0.524E-01 0.995E-02 0.500E+00 -.769E-05 0.504E-03 -.378E-03
0.517E+01 -.182E+02 -.760E+03 -.514E+01 0.179E+02 0.760E+03 -.410E-02 0.257E+00 0.178E+00 0.174E-03 0.613E-04 -.514E-03
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0.314E+02 0.696E+02 -.243E+04 -.312E+02 -.701E+02 0.243E+04 -.288E+00 0.375E+00 0.149E+01 0.130E-03 -.791E-04 -.208E-03
0.354E+02 0.591E+02 -.260E+04 -.354E+02 -.592E+02 0.260E+04 0.244E-01 0.160E+00 0.105E+01 -.617E-04 0.362E-03 -.249E-03
0.786E+02 0.553E+02 -.255E+04 -.789E+02 -.559E+02 0.254E+04 0.333E+00 0.504E+00 0.138E+01 -.491E-04 -.260E-03 -.439E-03
-.243E+01 0.820E+02 -.256E+04 0.243E+01 -.821E+02 0.256E+04 -.482E-02 0.138E+00 0.756E+00 0.168E-03 0.453E-03 -.102E-03
0.414E+02 -.765E+02 -.242E+04 -.412E+02 0.770E+02 0.242E+04 -.361E+00 -.725E+00 0.209E+01 0.238E-03 -.263E-03 -.163E-03
0.198E+02 -.255E+02 -.260E+04 -.200E+02 0.258E+02 0.260E+04 0.162E+00 -.294E+00 0.992E+00 0.203E-03 0.330E-03 -.118E-03
0.522E+02 -.181E+02 -.259E+04 -.528E+02 0.182E+02 0.258E+04 0.561E+00 -.467E-01 0.134E+01 -.129E-03 -.432E-03 -.227E-03
0.801E+01 0.600E+01 -.263E+04 -.806E+01 -.599E+01 0.263E+04 0.519E-01 -.829E-02 0.966E+00 -.948E-04 0.145E-03 -.389E-04
0.510E+01 0.882E+01 -.263E+04 -.511E+01 -.887E+01 0.263E+04 0.274E-01 0.884E-01 0.980E+00 -.200E-03 0.266E-03 -.419E-03
-.243E+02 0.135E+02 -.261E+04 0.242E+02 -.135E+02 0.261E+04 0.765E-01 0.253E-01 0.986E+00 -.193E-03 -.280E-03 -.403E-03
-.380E+02 0.250E+02 -.261E+04 0.381E+02 -.250E+02 0.261E+04 -.474E-01 0.182E-01 0.924E+00 0.915E-04 0.398E-03 -.324E-03
-.894E+02 0.274E+02 -.248E+04 0.893E+02 -.276E+02 0.248E+04 -.148E-01 0.135E+00 0.134E+00 0.106E-03 -.137E-03 -.133E-03
-.206E+02 -.409E+02 -.262E+04 0.205E+02 0.409E+02 0.262E+04 0.187E-01 0.437E-01 0.967E+00 -.193E-03 0.423E-04 -.102E-03
-.436E+02 -.907E+02 -.246E+04 0.441E+02 0.906E+02 0.246E+04 -.531E+00 0.130E+00 -.949E-01 0.563E-04 -.285E-03 -.344E-04
-.799E+01 -.692E+02 -.259E+04 0.818E+01 0.694E+02 0.259E+04 -.197E+00 -.198E+00 0.895E+00 0.805E-04 0.221E-03 -.200E-03
-.570E+02 -.375E+02 -.259E+04 0.570E+02 0.375E+02 0.259E+04 0.885E-02 0.197E-02 0.945E+00 -.175E-03 -.466E-03 -.756E-04
-.148E+02 0.374E+02 -.248E+03 0.151E+02 -.376E+02 0.247E+03 0.296E+00 0.690E+00 0.343E+01 0.250E-06 0.205E-04 -.306E-04
-.279E+02 -.385E+02 -.224E+03 0.288E+02 0.397E+02 0.214E+03 -.906E+00 -.153E+01 0.825E+01 -.682E-06 -.284E-04 -.242E-04
-.384E+00 0.306E+02 -.310E+03 0.564E+01 -.371E+02 0.313E+03 -.458E+01 0.532E+01 -.189E+01 0.281E-04 -.195E-04 -.249E-04
-.226E+02 -.949E+02 -.336E+03 0.271E+02 0.104E+03 0.339E+03 -.422E+01 -.752E+01 -.247E+01 0.203E-04 -.177E-04 -.214E-04
-.165E+03 -.295E+03 -.176E+04 0.176E+03 0.329E+03 0.178E+04 -.781E+01 -.281E+02 -.134E+02 -.255E-04 -.186E-03 -.265E-03
0.205E+03 -.747E+02 -.187E+04 -.248E+03 0.642E+02 0.186E+04 0.415E+02 0.119E+02 0.802E+01 0.143E-03 -.128E-03 -.814E-04
-.245E+03 0.244E+03 -.175E+04 0.280E+03 -.267E+03 0.176E+04 -.347E+02 0.192E+02 -.128E+02 -.967E-04 0.125E-03 -.326E-03
0.260E+03 0.128E+03 -.175E+04 -.297E+03 -.131E+03 0.173E+04 0.351E+02 -.713E+00 0.186E+02 0.205E-03 -.239E-04 -.219E-03
-.562E+01 0.751E+02 -.198E+04 0.145E+01 -.729E+02 0.199E+04 0.290E+01 -.651E+00 -.135E+02 0.309E-04 -.121E-04 -.302E-03
-----------------------------------------------------------------------------------------------
-.273E+02 0.120E+01 0.528E+01 -.341E-12 -.156E-12 -.177E-10 0.273E+02 -.120E+01 -.526E+01 0.288E-03 -.257E-03 -.238E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95363 6.34273 0.07786 0.000350 0.003477 -0.227631
9.56779 8.74320 0.07786 0.004060 0.013977 -0.228515
8.18202 6.34272 0.07816 0.013287 0.005590 -0.195390
6.79612 8.74327 0.07814 0.010909 0.018284 -0.196055
12.33934 3.94224 0.07782 -0.012649 -0.003525 -0.230114
10.95367 1.54210 0.07773 0.003911 0.019404 -0.240498
9.56795 3.94229 0.07787 0.020886 -0.000981 -0.225539
2.63836 1.54195 0.07772 -0.006203 0.004258 -0.241884
15.11119 8.74324 0.07811 -0.000942 0.017169 -0.199341
13.72520 6.34270 0.07811 -0.012673 0.003377 -0.201279
12.33939 8.74310 0.07809 -0.007705 0.003829 -0.202845
5.41020 6.34278 0.07788 0.005622 0.008984 -0.220928
8.18199 1.54194 0.07784 0.011079 0.005105 -0.227677
6.79618 3.94227 0.07817 0.013808 -0.002566 -0.193762
5.41010 1.54191 0.07812 -0.004684 0.000309 -0.199394
4.02418 3.94220 0.07811 -0.010267 -0.009308 -0.200445
12.33945 7.14281 2.34554 -0.001395 0.001475 0.185866
10.95361 4.74226 2.34549 -0.000022 -0.014189 0.185214
9.56769 7.14310 2.34536 -0.006778 0.033020 0.165822
13.72594 4.74257 2.34569 0.055430 0.011780 0.193173
10.95353 9.54309 2.34567 -0.007498 -0.009623 0.199168
4.02471 2.34216 2.34573 0.038793 0.010199 0.204064
8.18201 9.54310 2.34517 0.014683 -0.006346 0.152111
12.33956 2.34196 2.34522 0.014555 -0.011736 0.153340
8.18112 4.74264 2.34627 -0.068995 0.023141 0.251749
6.79548 7.14212 2.34647 -0.049031 -0.063496 0.279709
5.41005 4.74266 2.34671 -0.008836 0.018194 0.295009
15.11156 7.14216 2.34628 0.035898 -0.057873 0.257082
9.56759 2.34208 2.34562 -0.012518 0.003161 0.196336
13.72514 9.54295 2.34553 -0.018049 -0.024292 0.185230
6.79566 2.34214 2.34582 -0.036697 0.009085 0.209392
16.49707 9.54238 2.34600 0.003499 -0.076236 0.231174
5.41479 3.13750 4.61480 -0.019798 -0.002876 -0.011123
4.02882 5.53766 4.61799 -0.065236 -0.028488 -0.112590
2.63739 3.13543 4.59784 -0.011544 0.007789 0.010687
12.33587 5.53071 4.59678 0.001671 -0.004610 0.025771
6.79664 0.73622 4.60108 0.012152 0.009361 0.025441
10.95022 7.93360 4.60111 -0.002018 -0.008538 0.025728
4.02118 0.73522 4.59933 -0.001282 0.001882 0.022571
13.72181 7.93722 4.59988 0.009851 0.007523 0.036931
9.56484 5.53223 4.60038 0.003038 -0.023590 0.052097
8.17919 3.14045 4.60568 0.024207 -0.006046 0.022262
6.78945 5.53668 4.62478 -0.005049 0.029472 0.020098
10.95071 3.13203 4.60199 -0.003051 0.021363 0.058520
8.17920 7.93520 4.60004 0.010323 0.018806 0.035392
1.24729 0.73473 4.59756 0.002042 0.009700 0.029721
5.40851 7.92814 4.61550 0.019532 -0.106369 0.178853
9.56828 0.73854 4.59602 -0.007154 0.003046 0.028032
6.80892 3.91047 6.92573 -0.028833 -0.038377 -0.099047
5.40502 1.51363 6.90289 0.009231 0.067135 -0.001481
4.00716 3.90895 6.89963 0.003545 -0.096715 -0.178102
8.17958 1.51922 6.90691 -0.012521 0.076277 0.104681
5.39785 6.33696 6.93719 -0.074362 -0.277600 0.159177
15.09582 8.74505 6.89503 0.013335 -0.008495 0.011273
13.69628 6.33181 6.89096 -0.009975 -0.008313 -0.064511
12.32975 8.72857 6.90539 0.005923 0.005984 -0.025817
2.63234 1.52033 6.90246 0.021724 0.036965 -0.006971
12.33055 3.92259 6.90338 0.021590 -0.000676 -0.007544
10.95222 1.52538 6.90914 0.001463 0.005358 -0.035078
9.57501 3.92296 6.91908 -0.152979 -0.073031 0.298840
9.56494 8.72543 6.90580 -0.004244 -0.005535 -0.023788
8.20345 6.33120 6.91111 -0.075561 -0.003688 -0.090730
6.80449 8.73834 6.90194 -0.014443 -0.009225 0.017619
10.95004 6.32542 6.90878 -0.007044 -0.000484 -0.029091
8.80835 3.22863 9.13219 0.645398 0.419409 2.475936
8.37931 5.63379 9.08882 0.007637 -0.361969 -2.133861
5.70391 5.19720 9.42925 0.660466 -1.106142 0.331080
5.52672 6.68195 9.42866 0.314118 1.263449 0.591157
8.29737 5.50676 10.02955 3.085627 5.317271 2.620351
5.06357 5.89117 9.16260 -1.615455 1.290962 -1.417119
8.93487 3.38811 10.29958 0.463613 -3.730924 -3.346742
6.55418 4.32929 10.08514 -1.918488 -4.181977 0.991072
7.83557 4.30272 10.81563 -1.289278 1.558263 -0.502838
-----------------------------------------------------------------------------------
total drift: 0.000035 -0.000413 -0.003204
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.6542978397 eV
energy without entropy= -453.6544694138 energy(sigma->0) = -453.65435503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.217 7.204 7.797
2 0.376 0.217 7.203 7.797
3 0.376 0.217 7.204 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.205 7.798
6 0.377 0.217 7.206 7.799
7 0.376 0.217 7.205 7.799
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.204 7.797
10 0.376 0.217 7.204 7.798
11 0.377 0.217 7.203 7.797
12 0.377 0.217 7.204 7.798
13 0.376 0.217 7.204 7.798
14 0.377 0.217 7.204 7.797
15 0.376 0.217 7.203 7.797
16 0.376 0.217 7.204 7.797
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.197 7.841
19 0.367 0.276 7.200 7.843
20 0.366 0.276 7.201 7.843
21 0.367 0.277 7.199 7.842
22 0.367 0.276 7.199 7.841
23 0.367 0.277 7.200 7.843
24 0.367 0.277 7.197 7.841
25 0.366 0.275 7.201 7.842
26 0.366 0.275 7.198 7.840
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.198 7.840
29 0.367 0.277 7.196 7.841
30 0.367 0.277 7.198 7.842
31 0.367 0.276 7.199 7.841
32 0.367 0.276 7.201 7.844
33 0.364 0.272 7.197 7.833
34 0.365 0.272 7.199 7.836
35 0.365 0.273 7.198 7.835
36 0.365 0.273 7.197 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.365 0.272 7.201 7.838
42 0.365 0.272 7.198 7.835
43 0.365 0.271 7.197 7.833
44 0.366 0.272 7.200 7.838
45 0.365 0.272 7.201 7.838
46 0.366 0.273 7.198 7.836
47 0.366 0.274 7.190 7.831
48 0.366 0.273 7.199 7.837
49 0.367 0.209 7.217 7.794
50 0.375 0.214 7.203 7.792
51 0.371 0.208 7.217 7.796
52 0.376 0.218 7.202 7.796
53 0.357 0.237 7.168 7.763
54 0.375 0.214 7.208 7.797
55 0.373 0.211 7.211 7.795
56 0.376 0.215 7.201 7.793
57 0.376 0.215 7.200 7.792
58 0.376 0.215 7.202 7.793
59 0.375 0.215 7.202 7.792
60 0.379 0.223 7.203 7.805
61 0.376 0.216 7.200 7.793
62 0.381 0.220 7.217 7.818
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.200 7.793
65 0.904 0.394 0.188 1.487
66 1.173 0.726 0.378 2.277
67 1.205 0.942 0.412 2.560
68 1.209 0.674 0.378 2.261
69 0.145 0.663 0.000 0.808
70 0.148 0.643 0.000 0.791
71 0.152 0.631 0.000 0.783
72 0.150 0.641 0.000 0.792
73 0.506 0.687 0.128 1.321
--------------------------------------------------
tot 29.31 21.71 462.36 513.38
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 0.000 0.000
66 0.000 -0.000 -0.000 0.000
67 0.000 0.000 -0.000 0.000
68 -0.000 -0.000 0.000 -0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 -0.000 0.000 -0.000 0.000
73 0.000 -0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5782.586
User time (sec): 4690.436
System time (sec): 1092.150
Elapsed time (sec): 5787.766
Maximum memory used (kb): 225580.
Average memory used (kb): N/A
Minor page faults: 479383
Major page faults: 7
Voluntary context switches: 3430