iterations/neb0_image05_iter3_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 14:44:49
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 17 2.77 19 2.77
18 2.77
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 2.77 19 2.77
21 2.77
3 0.408 0.661 0.003- 1 2.77 14 2.77 2 2.77 7 2.77 12 2.77 4 2.77 19 2.77 25 2.77
26 2.77
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 2.77
26 2.77
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 2.77 18 2.77
20 2.77
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 2.77 29 2.77
32 2.77
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 2.77 29 2.77
25 2.77
8 0.158 0.161 0.003- 4 2.77 6 2.77 16 2.77 5 2.77 2 2.77 15 2.77 24 2.77 23 2.77
22 2.77
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 2.77 32 2.77
28 2.77
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 2.77 20 2.77
28 2.77
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 2.77 17 2.77
21 2.77
12 0.158 0.661 0.003- 9 2.77 3 2.77 4 2.77 10 2.77 14 2.77 16 2.77 26 2.77 28 2.77
27 2.77
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 2.77 30 2.77
31 2.77
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 2.77 25 2.77
27 2.77
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 2.77 31 2.77
21 2.77
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 2.77 22 2.77
27 2.77
17 0.741 0.744 0.081- 40 2.76 38 2.77 36 2.77 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.77 11 2.77 1 2.77
18 0.741 0.494 0.081- 36 2.76 41 2.76 29 2.77 24 2.77 17 2.77 19 2.77 20 2.77 25 2.77
7 2.77 5 2.77 1 2.77 44 2.77
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 18 2.77 25 2.77 26 2.77
41 2.77 3 2.77 2 2.77 1 2.77
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 2.77 10 2.77 5 2.77 34 2.78
21 0.491 0.994 0.081- 39 2.76 37 2.77 19 2.77 23 2.77 30 2.77 17 2.77 22 2.77 31 2.77
38 2.77 11 2.77 2 2.77 15 2.77
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 2.77 16 2.77 8 2.77 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 2.77 8 2.77
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 6 2.77 8 2.77 5 2.77
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 2.77 3 2.77 7 2.77 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 12 2.77
3 2.77 4 2.77 47 2.77 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 16 2.77 12 2.77
14 2.77 34 2.78 33 2.78 43 2.78
28 0.991 0.744 0.081- 40 2.77 27 2.77 26 2.77 20 2.77 32 2.77 17 2.77 30 2.77 47 2.77
12 2.77 10 2.77 9 2.77 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 2.77 7 2.77 6 2.77
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 2.77 9 2.77 13 2.77
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
15 2.77 14 2.77 13 2.77 33 2.77
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 2.77 4 2.77 6 2.77 47 2.79
33 0.325 0.327 0.159- 42 2.76 43 2.76 37 2.77 34 2.77 31 2.77 39 2.78 35 2.78 22 2.78
27 2.78 51 2.79 50 2.81 49 2.81
34 0.075 0.577 0.159- 43 2.76 47 2.76 33 2.77 40 2.78 35 2.78 27 2.78 36 2.78 20 2.78
28 2.78 55 2.79 51 2.80 53 2.81
35 0.075 0.326 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 44 2.77 17 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.77 40 2.77 31 2.77 33 2.77 48 2.77 42 2.77 39 2.78
38 2.78 52 2.80 50 2.80 56 2.81
38 0.574 0.826 0.158- 19 2.76 17 2.77 45 2.77 40 2.77 21 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 2.77 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 42 2.76 18 2.76 36 2.77 44 2.77 19 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- 33 2.76 41 2.76 31 2.77 43 2.77 25 2.77 29 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 2.76 42 2.77 45 2.77 41 2.78 27 2.78 25 2.79
26 2.79 62 2.80 53 2.82 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 0.324 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 41 2.77
46 2.77 63 2.80 61 2.80 62 2.81
46 0.074 0.076 0.158- 32 2.76 23 2.76 48 2.77 44 2.77 24 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 40 2.77 26 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 44 2.76 29 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 0.410 0.407 0.238- 52 2.76 60 2.77 50 2.78 62 2.79 51 2.80 42 2.80 33 2.81 53 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 0.238- 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 2.51 67 2.74 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 2.82
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 2.79 53 2.79 54 2.79 34 2.79 51 2.80
40 2.80
56 0.657 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 0.408 0.238- 60 2.75 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 2.42 58 2.75 59 2.76 64 2.77 49 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 2.30 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 45 2.80 47 2.80
46 2.80
64 0.658 0.659 0.238- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 41 2.81 36 2.81
38 2.81
65 0.627 0.336 0.314- 71 1.23 60 2.42
66 0.463 0.587 0.313- 69 0.96 62 2.30
67 0.242 0.544 0.324- 70 0.94 72 1.45 68 1.46 53 2.74
68 0.151 0.695 0.324- 70 0.91 67 1.46 53 2.51
69 0.462 0.567 0.345- 66 0.96
70 0.152 0.615 0.316- 68 0.91 67 0.94
71 0.628 0.356 0.355- 65 1.23
72 0.372 0.454 0.347- 67 1.45
73 0.479 0.449 0.370-
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)
0.657614780 0.660545810 0.002762650
0.407614290 0.910548070 0.002762690
0.407617650 0.660545270 0.002765340
0.157614460 0.910549990 0.002765070
0.907612730 0.410542780 0.002762300
0.907614110 0.160549300 0.002761520
0.657619880 0.410544130 0.002762790
0.157612650 0.160545420 0.002761450
0.907612470 0.910549200 0.002764870
0.907611760 0.660544900 0.002764890
0.657612560 0.910545400 0.002764730
0.157614490 0.660547040 0.002762760
0.657616950 0.160545050 0.002762430
0.407619120 0.410543640 0.002765390
0.407613670 0.160544190 0.002764970
0.157613410 0.410541680 0.002764870
0.740947130 0.743877150 0.080701260
0.740950060 0.493872360 0.080700650
0.490942660 0.743884640 0.080699720
0.990959940 0.493881360 0.080702720
0.490947570 0.993874170 0.080702430
0.240955870 0.243880500 0.080702890
0.240951620 0.993874580 0.080697860
0.990950100 0.243875140 0.080698370
0.490926880 0.493882610 0.080707920
0.240944330 0.743858200 0.080709500
0.240941630 0.493883790 0.080711770
0.990965040 0.743859290 0.080707860
0.740943250 0.243878330 0.080701830
0.740946560 0.993870450 0.080701100
0.490938220 0.243879740 0.080703860
0.990958870 0.993855000 0.080705310
0.324968890 0.326725000 0.158869390
0.074974270 0.576727840 0.159006780
0.074540320 0.326496500 0.158271620
0.824569440 0.575974130 0.158237970
0.574620330 0.076623900 0.158390140
0.574457260 0.826242050 0.158389340
0.324339780 0.076527680 0.158328670
0.824252960 0.826608990 0.158345410
0.574546420 0.576151410 0.158357850
0.574099180 0.327044770 0.158554650
0.324002060 0.576573180 0.159217880
0.824553380 0.326136180 0.158413510
0.324442570 0.826387380 0.158349210
0.074171010 0.076465660 0.158266240
0.074854710 0.825741800 0.158855010
0.824503920 0.076872180 0.158210060
0.410440970 0.407239770 0.238456210
0.408632830 0.157546500 0.237624270
0.157754440 0.407129450 0.237535900
0.658623960 0.158113420 0.237731300
0.156720690 0.660147690 0.238798780
0.906092330 0.910772050 0.237344300
0.905550500 0.659406330 0.237223520
0.657479780 0.909032800 0.237714950
0.158184510 0.158275960 0.237611100
0.907824750 0.408484240 0.237642500
0.908346370 0.158819900 0.237847930
0.659367330 0.408588490 0.238096100
0.408274880 0.908713630 0.237728240
0.410216900 0.659355110 0.237919200
0.158629750 0.910068280 0.237583860
0.658196340 0.658735850 0.237832440
0.627203620 0.335780800 0.313589090
0.462740920 0.587482020 0.313216600
0.241752980 0.543916040 0.324384040
0.151320590 0.694744420 0.324247060
0.462030930 0.567061100 0.345333750
0.152436120 0.614794990 0.315993750
0.627710900 0.355646050 0.355083320
0.372273770 0.453683420 0.347423900
0.479456820 0.448763280 0.370281750
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)
0.65761478 0.66054581 0.00276265
0.40761429 0.91054807 0.00276269
0.40761765 0.66054527 0.00276534
0.15761446 0.91054999 0.00276507
0.90761273 0.41054278 0.00276230
0.90761411 0.16054930 0.00276152
0.65761988 0.41054413 0.00276279
0.15761265 0.16054542 0.00276145
0.90761247 0.91054920 0.00276487
0.90761176 0.66054490 0.00276489
0.65761256 0.91054540 0.00276473
0.15761449 0.66054704 0.00276276
0.65761695 0.16054505 0.00276243
0.40761912 0.41054364 0.00276539
0.40761367 0.16054419 0.00276497
0.15761341 0.41054168 0.00276487
0.74094713 0.74387715 0.08070126
0.74095006 0.49387236 0.08070065
0.49094266 0.74388464 0.08069972
0.99095994 0.49388136 0.08070272
0.49094757 0.99387417 0.08070243
0.24095587 0.24388050 0.08070289
0.24095162 0.99387458 0.08069786
0.99095010 0.24387514 0.08069837
0.49092688 0.49388261 0.08070792
0.24094433 0.74385820 0.08070950
0.24094163 0.49388379 0.08071177
0.99096504 0.74385929 0.08070786
0.74094325 0.24387833 0.08070183
0.74094656 0.99387045 0.08070110
0.49093822 0.24387974 0.08070386
0.99095887 0.99385500 0.08070531
0.32496889 0.32672500 0.15886939
0.07497427 0.57672784 0.15900678
0.07454032 0.32649650 0.15827162
0.82456944 0.57597413 0.15823797
0.57462033 0.07662390 0.15839014
0.57445726 0.82624205 0.15838934
0.32433978 0.07652768 0.15832867
0.82425296 0.82660899 0.15834541
0.57454642 0.57615141 0.15835785
0.57409918 0.32704477 0.15855465
0.32400206 0.57657318 0.15921788
0.82455338 0.32613618 0.15841351
0.32444257 0.82638738 0.15834921
0.07417101 0.07646566 0.15826624
0.07485471 0.82574180 0.15885501
0.82450392 0.07687218 0.15821006
0.41044097 0.40723977 0.23845621
0.40863283 0.15754650 0.23762427
0.15775444 0.40712945 0.23753590
0.65862396 0.15811342 0.23773130
0.15672069 0.66014769 0.23879878
0.90609233 0.91077205 0.23734430
0.90555050 0.65940633 0.23722352
0.65747978 0.90903280 0.23771495
0.15818451 0.15827596 0.23761110
0.90782475 0.40848424 0.23764250
0.90834637 0.15881990 0.23784793
0.65936733 0.40858849 0.23809610
0.40827488 0.90871363 0.23772824
0.41021690 0.65935511 0.23791920
0.15862975 0.91006828 0.23758386
0.65819634 0.65873585 0.23783244
0.62720362 0.33578080 0.31358909
0.46274092 0.58748202 0.31321660
0.24175298 0.54391604 0.32438404
0.15132059 0.69474442 0.32424706
0.46203093 0.56706110 0.34533375
0.15243612 0.61479499 0.31599375
0.62771090 0.35564605 0.35508332
0.37227377 0.45368342 0.34742390
0.47945682 0.44876328 0.37028175
position of ions in cartesian coordinates (Angst):
10.95260999 6.34225434 0.08026165
9.56675465 8.74266003 0.08026281
8.18091423 6.34224916 0.08033980
6.79504259 8.74267846 0.08033196
12.33843290 3.94184126 0.08025148
10.95262218 1.54151988 0.08022882
9.56679506 3.94185422 0.08026572
2.63741072 1.54148262 0.08022679
15.11018992 8.74267088 0.08032615
13.72429605 6.34224560 0.08032673
12.33844526 8.74263439 0.08032208
5.40916441 6.34226615 0.08026485
8.18090552 1.54147907 0.08025526
6.79505933 3.94184952 0.08034125
5.40913980 1.54147081 0.08032905
4.02326057 3.94183070 0.08032615
12.33845029 7.14236320 2.34456636
10.95259406 4.74193322 2.34454863
9.56671766 7.14243511 2.34452162
13.72447808 4.74201963 2.34460877
10.95257621 9.54271857 2.34460035
4.02339226 2.34162739 2.34461371
8.18089880 9.54272251 2.34446758
12.33847235 2.34157592 2.34448240
8.18066930 4.74203163 2.34475985
6.79486502 7.14218125 2.34480575
5.40911478 4.74204296 2.34487170
15.11027444 7.14219171 2.34475810
9.56668950 2.34160655 2.34458292
13.72426899 9.54268286 2.34456171
6.79491696 2.34162009 2.34464189
16.49604441 9.54253451 2.34468402
5.41408031 3.13706183 4.61553917
4.02829327 5.53747309 4.61953069
2.63633753 3.13486788 4.59817251
12.33480057 5.53023632 4.59719490
6.79551785 0.73570713 4.60161581
10.94917961 7.93319275 4.60159256
4.02014944 0.73478327 4.59982995
13.72067326 7.93671593 4.60031629
9.56380351 5.53193848 4.60067770
8.17793514 3.14013212 4.60639522
6.78838171 5.53598812 4.62566365
10.94965868 3.13140826 4.60229476
8.17809779 7.93458814 4.60042669
1.24620991 0.73418778 4.59801621
5.40736381 7.92838958 4.61512140
9.56732814 0.73809100 4.59638405
6.80803006 3.91012729 6.92772836
5.40382158 1.51268838 6.90355850
4.00590863 3.90906805 6.90099113
8.17859052 1.51813169 6.90666797
5.39704117 6.33843178 6.93768084
15.09457164 8.74481058 6.89542469
13.69513147 6.33131358 6.89191574
12.32858812 8.72811111 6.90619297
2.63117024 1.51969232 6.90317587
12.32937213 3.92207612 6.90408812
10.95115384 1.52491498 6.91005636
9.57532787 3.92307708 6.91726630
9.56390942 8.72504659 6.90657907
8.20313426 6.33082179 6.91212692
6.80362868 8.73805331 6.90238449
10.94902427 6.32487595 6.90960634
8.81512640 3.22401142 9.11051984
8.38703795 5.64072974 9.09969811
5.69546134 5.22242941 9.42413919
5.52895600 6.67061352 9.42015959
8.26596404 5.44465754 10.03277882
5.09812821 5.90297620 9.18038102
8.93087256 3.41474833 10.31602736
6.64233218 4.35605767 10.09350272
7.80338522 4.30881677 10.75757843
--------------------------------------------------------------------------------------------------------
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 4524 (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) : 0.4264676E+04 (-0.2541683E+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 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14286.272622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64313404
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408872.35259094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.15174173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00233914
eigenvalues EBANDS = 2464.10158404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4264.67591225 eV
energy without entropy = 4264.67357311 energy(sigma->0) = 4264.67513254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4362658E+04 (-0.3960286E+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 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14286.272622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64313404
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408872.35259094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.15174173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00249662
eigenvalues EBANDS = -1898.55653933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.98205364 eV
energy without entropy = -97.98455026 energy(sigma->0) = -97.98288585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3261582E+03 (-0.3054056E+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 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14286.272622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64313404
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408872.35259094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.15174173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01039120
eigenvalues EBANDS = -2224.72266121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.14028093 eV
energy without entropy = -424.15067213 energy(sigma->0) = -424.14374467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8375016E+01 (-0.8289889E+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 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14286.272622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64313404
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408872.35259094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.15174173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01445833
eigenvalues EBANDS = -2233.10174422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.51529681 eV
energy without entropy = -432.52975515 energy(sigma->0) = -432.52011626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11600
total energy-change (2. order) :-0.2997178E+00 (-0.2990141E+00)
number of electron 674.0000007 magnetization 69.7993793
augmentation part 188.7636222 magnetization 54.5046717
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14286.272622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10843E+02 rms(broyden)= 0.10843E+02
rms(prec ) = 0.10907E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64313404
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408872.35259094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.15174173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01452603
eigenvalues EBANDS = -2233.40152969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.81501458 eV
energy without entropy = -432.82954061 energy(sigma->0) = -432.81985659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.5508735E+02 (-0.1124110E+02)
number of electron 674.0000007 magnetization 66.4072585
augmentation part 198.9014875 magnetization 49.3482503
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.367593 electrons x Angstroem
Tr[quadrupol] -14277.891682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003953 eV
added-field ion interaction 21.509050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74136E+01 rms(broyden)= 0.74134E+01
rms(prec ) = 0.77649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
1.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.15747992
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408138.34047923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.49344596
PAW double counting = 52807.86071649 -51099.92235421
entropy T*S EENTRO = -0.00131812
eigenvalues EBANDS = -2850.25293565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.72766430 eV
energy without entropy = -377.72634618 energy(sigma->0) = -377.72722493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11218
total energy-change (2. order) :-0.3990433E+03 (-0.4570654E+02)
number of electron 674.0000007 magnetization 64.5245044
augmentation part 182.6849533 magnetization 49.6094835
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -5.894507 electrons x Angstroem
Tr[quadrupol] -14283.842099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.016478 eV
added-field ion interaction -256.971345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14436E+02 rms(broyden)= 0.14436E+02
rms(prec ) = 0.18987E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7428
1.2808 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1095.66455949
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408880.23980975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.31071724
PAW double counting = 58677.94883006 -57014.08912642
entropy T*S EENTRO = -0.00698127
eigenvalues EBANDS = -2173.63694031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -776.77097041 eV
energy without entropy = -776.76398914 energy(sigma->0) = -776.76864332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.2470811E+03 (-0.1458100E+02)
number of electron 674.0000007 magnetization 62.4176505
augmentation part 197.8746079 magnetization 48.9195141
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 4.107565 electrons x Angstroem
Tr[quadrupol] -14284.224128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.493597 eV
added-field ion interaction 142.303241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98791E+01 rms(broyden)= 0.98782E+01
rms(prec ) = 0.11438E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
1.5579 0.3558 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1495.46202735
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408432.23783993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.52948617
PAW double counting = 61357.60399261 -59722.50082299
entropy T*S EENTRO = 0.00500505
eigenvalues EBANDS = -2746.82947950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -529.68985071 eV
energy without entropy = -529.69485577 energy(sigma->0) = -529.69151906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10090
total energy-change (2. order) : 0.1243904E+03 (-0.6343152E+01)
number of electron 674.0000008 magnetization 60.4027736
augmentation part 201.4560930 magnetization 48.2062686
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.779464 electrons x Angstroem
Tr[quadrupol] -14264.138419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017774 eV
added-field ion interaction 38.632042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53238E+01 rms(broyden)= 0.53229E+01
rms(prec ) = 0.66103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
1.7432 0.5140 0.5140 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.26665118
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -407905.41629839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35848404
PAW double counting = 63657.05353951 -62043.14262096
entropy T*S EENTRO = 0.00388168
eigenvalues EBANDS = -3027.70085171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.29943411 eV
energy without entropy = -405.30331579 energy(sigma->0) = -405.30072800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) : 0.1180988E+01 (-0.5292431E+01)
number of electron 674.0000007 magnetization 59.1147603
augmentation part 200.6536874 magnetization 45.4674949
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.663667 electrons x Angstroem
Tr[quadrupol] -14279.941356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080972 eV
added-field ion interaction -67.563892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51547E+01 rms(broyden)= 0.51545E+01
rms(prec ) = 0.72083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
1.8614 0.6687 0.1366 0.4037 0.3110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.00751921
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408340.11143112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51818473
PAW double counting = 63901.26477719 -62277.05720640
entropy T*S EENTRO = -0.01657804
eigenvalues EBANDS = -2496.00149264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.11844654 eV
energy without entropy = -404.10186851 energy(sigma->0) = -404.11292053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) : 0.3187291E+02 (-0.2176652E+01)
number of electron 674.0000007 magnetization 57.0527655
augmentation part 200.2903961 magnetization 39.0560299
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.575525 electrons x Angstroem
Tr[quadrupol] -14296.313004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009690 eV
added-field ion interaction -16.504294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32489E+01 rms(broyden)= 0.32486E+01
rms(prec ) = 0.39725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
2.0935 0.7546 0.4254 0.4254 0.1449 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.13839872
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408675.58093343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.35236645
PAW double counting = 64219.41538610 -62594.37486868
entropy T*S EENTRO = 0.00788736
eigenvalues EBANDS = -2184.48155045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.24553339 eV
energy without entropy = -372.25342075 energy(sigma->0) = -372.24816251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9987
total energy-change (2. order) :-0.1696844E+01 (-0.5307760E+00)
number of electron 674.0000007 magnetization 56.1622925
augmentation part 200.6814595 magnetization 40.0242344
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.292796 electrons x Angstroem
Tr[quadrupol] -14290.121953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002508 eV
added-field ion interaction 8.396494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25101E+01 rms(broyden)= 0.25100E+01
rms(prec ) = 0.31724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
2.0919 0.6462 0.4668 0.4668 0.5231 0.1411 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.04636928
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408520.79744193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43471809
PAW double counting = 64961.49382567 -63344.74131941
entropy T*S EENTRO = -0.00442126
eigenvalues EBANDS = -2353.65188807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.94237710 eV
energy without entropy = -373.93795584 energy(sigma->0) = -373.94090334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10351
total energy-change (2. order) : 0.1989070E+01 (-0.2452988E+00)
number of electron 674.0000007 magnetization 55.3006148
augmentation part 201.0400293 magnetization 39.2674921
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.585823 electrons x Angstroem
Tr[quadrupol] -14285.198221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010040 eV
added-field ion interaction 13.303846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18714E+01 rms(broyden)= 0.18713E+01
rms(prec ) = 0.22719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6081
2.0776 0.6198 0.6198 0.4842 0.4842 0.1421 0.2479 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.94618897
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408400.05400540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44489255
PAW double counting = 64893.71295732 -63277.28978498
entropy T*S EENTRO = -0.00194394
eigenvalues EBANDS = -2476.98939218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.95330713 eV
energy without entropy = -371.95136319 energy(sigma->0) = -371.95265915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) :-0.1076432E+01 (-0.1137597E+00)
number of electron 674.0000007 magnetization 53.8019176
augmentation part 201.2302754 magnetization 38.0099199
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.741080 electrons x Angstroem
Tr[quadrupol] -14281.204785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016067 eV
added-field ion interaction 16.829695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11781E+01 rms(broyden)= 0.11780E+01
rms(prec ) = 0.12522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6092
2.0555 0.8177 0.8177 0.4024 0.4024 0.4087 0.1416 0.1955 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.46601152
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408313.08437610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.25511133
PAW double counting = 64808.82011860 -63192.15398414
entropy T*S EENTRO = -0.01484030
eigenvalues EBANDS = -2566.59556030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.02973887 eV
energy without entropy = -373.01489856 energy(sigma->0) = -373.02479210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10483
total energy-change (2. order) :-0.5252345E+01 (-0.1108081E+00)
number of electron 674.0000007 magnetization 51.8388360
augmentation part 201.3395341 magnetization 36.2907039
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.872209 electrons x Angstroem
Tr[quadrupol] -14278.588517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022256 eV
added-field ion interaction 48.433368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12336E+01 rms(broyden)= 0.12336E+01
rms(prec ) = 0.13609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6249
1.9952 0.9649 0.9649 0.4838 0.4838 0.4044 0.4044 0.1416 0.1977 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.06349579
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408244.49723342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52870941
PAW double counting = 64728.48722596 -63111.37226863
entropy T*S EENTRO = -0.00061359
eigenvalues EBANDS = -2668.76918000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.28208393 eV
energy without entropy = -378.28147035 energy(sigma->0) = -378.28187940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10639
total energy-change (2. order) :-0.3960646E+01 (-0.1063265E+00)
number of electron 674.0000007 magnetization 49.5695422
augmentation part 201.1483426 magnetization 34.2894431
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.920018 electrons x Angstroem
Tr[quadrupol] -14278.943124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024763 eV
added-field ion interaction 67.558135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12250E+01 rms(broyden)= 0.12250E+01
rms(prec ) = 0.14331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6396
1.7928 1.0838 1.0838 0.6793 0.6793 0.4429 0.4429 0.1416 0.2869 0.1937
0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.18575607
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408247.91389994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.25417358
PAW double counting = 64648.78547997 -63030.43343041
entropy T*S EENTRO = -0.01503580
eigenvalues EBANDS = -2687.38355354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24272952 eV
energy without entropy = -382.22769373 energy(sigma->0) = -382.23771759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) :-0.3457222E+01 (-0.1220152E+00)
number of electron 674.0000007 magnetization 47.4075039
augmentation part 200.7860705 magnetization 32.8146374
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.921382 electrons x Angstroem
Tr[quadrupol] -14280.562282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024836 eV
added-field ion interaction 70.407371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92021E+00 rms(broyden)= 0.92019E+00
rms(prec ) = 0.99487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6519
1.7357 1.7357 0.8385 0.6891 0.6891 0.5551 0.4024 0.4024 0.1416 0.2334
0.2097 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.03491838
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408295.67725923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.97592026
PAW double counting = 64570.91583828 -62950.84091539
entropy T*S EENTRO = -0.00386912
eigenvalues EBANDS = -2645.38236505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.69995133 eV
energy without entropy = -385.69608221 energy(sigma->0) = -385.69866162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10539
total energy-change (2. order) :-0.2946441E+01 (-0.6035911E-01)
number of electron 674.0000007 magnetization 43.5418284
augmentation part 200.6751282 magnetization 29.3040777
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.929130 electrons x Angstroem
Tr[quadrupol] -14281.298174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025256 eV
added-field ion interaction 73.771595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65457E+00 rms(broyden)= 0.65456E+00
rms(prec ) = 0.67321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
1.9805 1.9805 1.0043 0.7074 0.7074 0.6326 0.4451 0.4451 0.3452 0.1416
0.2453 0.2047 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.39872287
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408316.80183890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.79059966
PAW double counting = 64569.37959476 -62948.96714359
entropy T*S EENTRO = -0.00903304
eigenvalues EBANDS = -2628.71507464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64639235 eV
energy without entropy = -388.63735931 energy(sigma->0) = -388.64338134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.4453721E+01 (-0.1057542E+00)
number of electron 674.0000007 magnetization 39.7586035
augmentation part 200.6586206 magnetization 26.6895931
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.890657 electrons x Angstroem
Tr[quadrupol] -14280.533990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023207 eV
added-field ion interaction 65.402071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73236E+00 rms(broyden)= 0.73235E+00
rms(prec ) = 0.81559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
2.2486 2.2486 0.9725 0.7779 0.7779 0.5893 0.5893 0.4559 0.4559 0.3142
0.1416 0.2394 0.2047 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.03124679
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408319.32757779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.85245897
PAW double counting = 64613.02640924 -62993.07297139
entropy T*S EENTRO = -0.00844072
eigenvalues EBANDS = -2618.87901890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.10011326 eV
energy without entropy = -393.09167254 energy(sigma->0) = -393.09729968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11810
total energy-change (2. order) :-0.3137815E+01 (-0.1113191E+00)
number of electron 674.0000007 magnetization 36.8776950
augmentation part 200.5693038 magnetization 24.9787056
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.758168 electrons x Angstroem
Tr[quadrupol] -14280.918224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016816 eV
added-field ion interaction 53.411180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83718E+00 rms(broyden)= 0.83717E+00
rms(prec ) = 0.99620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.7687 2.1290 0.7601 0.7601 0.8122 0.8122 0.6828 0.4297 0.4297 0.3545
0.1416 0.2597 0.2295 0.1905 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.04674705
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408344.72988923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.19028290
PAW double counting = 64596.14622991 -62975.85917708
entropy T*S EENTRO = -0.00790868
eigenvalues EBANDS = -2583.30199369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.23792829 eV
energy without entropy = -396.23001961 energy(sigma->0) = -396.23529206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11529
total energy-change (2. order) :-0.1974532E+01 (-0.7183914E-01)
number of electron 674.0000007 magnetization 33.0600543
augmentation part 200.4476127 magnetization 22.0236689
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.622061 electrons x Angstroem
Tr[quadrupol] -14281.694595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011321 eV
added-field ion interaction 38.254779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80887E+00 rms(broyden)= 0.80886E+00
rms(prec ) = 0.10098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7861
3.5202 2.1225 1.0652 1.0652 0.6411 0.6411 0.6771 0.6771 0.4314 0.4314
0.3241 0.1416 0.2410 0.1924 0.2085 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.89584178
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408376.95768946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.23733203
PAW double counting = 64553.54680035 -62932.64492991
entropy T*S EENTRO = -0.01392953
eigenvalues EBANDS = -2537.55366615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.21246036 eV
energy without entropy = -398.19853083 energy(sigma->0) = -398.20781718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12296
total energy-change (2. order) :-0.3135203E+01 (-0.1199609E+00)
number of electron 674.0000007 magnetization 24.8009292
augmentation part 200.2509651 magnetization 15.2597839
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.401110 electrons x Angstroem
Tr[quadrupol] -14283.649839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004707 eV
added-field ion interaction 17.486415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79186E+00 rms(broyden)= 0.79185E+00
rms(prec ) = 0.10075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
5.7737 2.1421 1.3147 1.3147 0.6648 0.6648 0.7418 0.7418 0.4397 0.4397
0.3732 0.3057 0.1416 0.2396 0.2036 0.1898 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.13409179
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408429.12875188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.24490474
PAW double counting = 64489.78040751 -62868.14029568
entropy T*S EENTRO = -0.02589006
eigenvalues EBANDS = -2466.48991069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.34766374 eV
energy without entropy = -401.32177368 energy(sigma->0) = -401.33903372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13864
total energy-change (2. order) :-0.5559259E+01 (-0.3449358E+00)
number of electron 674.0000007 magnetization 20.6274695
augmentation part 200.0215788 magnetization 14.7206944
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.103789 electrons x Angstroem
Tr[quadrupol] -14288.862341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -2.357006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89649E+00 rms(broyden)= 0.89646E+00
rms(prec ) = 0.11410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9508
6.6011 2.1996 1.3910 1.3910 0.6696 0.6696 0.7322 0.7322 0.4403 0.4403
0.3841 0.3081 0.1416 0.2409 0.2005 0.2005 0.1860 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29506244
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408522.94817023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.26141910
PAW double counting = 64369.90042203 -62747.54105839
entropy T*S EENTRO = -0.01479744
eigenvalues EBANDS = -2355.13758098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.90692294 eV
energy without entropy = -406.89212550 energy(sigma->0) = -406.90199046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11947
total energy-change (2. order) :-0.1489310E+01 (-0.6733602E-01)
number of electron 674.0000007 magnetization 18.9976617
augmentation part 199.9492867 magnetization 14.4618864
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.341992 electrons x Angstroem
Tr[quadrupol] -14291.791577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003422 eV
added-field ion interaction -5.725781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80740E+00 rms(broyden)= 0.80739E+00
rms(prec ) = 0.10327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
6.9191 2.2251 1.4230 1.4230 0.6698 0.6698 0.7214 0.7214 0.4414 0.4414
0.3650 0.2566 0.2566 0.3011 0.1416 0.2397 0.2034 0.1894 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.92318064
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408567.71389329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11062411
PAW double counting = 64296.84985101 -62674.17618655
entropy T*S EENTRO = -0.00665967
eigenvalues EBANDS = -2307.66093020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.39623341 eV
energy without entropy = -408.38957374 energy(sigma->0) = -408.39401352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10799
total energy-change (2. order) :-0.6383469E+00 (-0.1226924E-01)
number of electron 674.0000007 magnetization 17.4577600
augmentation part 199.9238643 magnetization 13.5356283
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.420751 electrons x Angstroem
Tr[quadrupol] -14293.128678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005179 eV
added-field ion interaction -5.789036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72725E+00 rms(broyden)= 0.72725E+00
rms(prec ) = 0.91100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9518
7.3289 2.2471 1.4650 1.4650 0.7059 0.7059 0.6352 0.6352 0.5884 0.5884
0.4372 0.4372 0.3589 0.3019 0.1416 0.2392 0.2040 0.1901 0.1940 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.85816848
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408585.84543718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.50210079
PAW double counting = 64265.89307143 -62643.11019430
entropy T*S EENTRO = -0.01228027
eigenvalues EBANDS = -2289.59778983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03458034 eV
energy without entropy = -409.02230007 energy(sigma->0) = -409.03048692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.7014076E+00 (-0.9806248E-02)
number of electron 674.0000007 magnetization 15.3936815
augmentation part 199.9006180 magnetization 12.2383243
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.413700 electrons x Angstroem
Tr[quadrupol] -14294.833074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005007 eV
added-field ion interaction 6.651227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63812E+00 rms(broyden)= 0.63811E+00
rms(prec ) = 0.74662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9569
7.6583 2.2747 1.5047 1.5047 0.7702 0.7702 0.6679 0.6679 0.7080 0.7080
0.4358 0.4358 0.3631 0.3047 0.1416 0.2391 0.2007 0.2007 0.1889 0.1753
0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29860310
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408600.52157620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.73548447
PAW double counting = 64235.95977391 -62613.11909248
entropy T*S EENTRO = -0.01334532
eigenvalues EBANDS = -2287.35361598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73598797 eV
energy without entropy = -409.72264264 energy(sigma->0) = -409.73153953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11191
total energy-change (2. order) :-0.1009227E+01 (-0.9548070E-02)
number of electron 674.0000007 magnetization 9.8407573
augmentation part 199.8898014 magnetization 7.2963933
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.551867 electrons x Angstroem
Tr[quadrupol] -14294.917869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008910 eV
added-field ion interaction -25.705254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65463E+00 rms(broyden)= 0.65463E+00
rms(prec ) = 0.80121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
11.1181 2.2650 1.6394 1.6394 1.1455 1.1455 0.6924 0.6924 0.6783 0.6783
0.4322 0.4322 0.4696 0.3329 0.3329 0.1416 0.2684 0.2400 0.2044 0.1904
0.1925 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.93821943
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408612.14700813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.82926696
PAW double counting = 64202.27279166 -62579.42249975
entropy T*S EENTRO = -0.00661626
eigenvalues EBANDS = -2243.48714914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.74521469 eV
energy without entropy = -410.73859843 energy(sigma->0) = -410.74300927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12977
total energy-change (2. order) :-0.4063197E+00 (-0.2758171E-01)
number of electron 674.0000007 magnetization 8.6041158
augmentation part 199.9477380 magnetization 7.1001407
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.658596 electrons x Angstroem
Tr[quadrupol] -14296.609675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012689 eV
added-field ion interaction -48.361538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52041E+00 rms(broyden)= 0.52040E+00
rms(prec ) = 0.62410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
13.1054 2.0922 1.6968 1.6968 1.2696 1.2696 0.6929 0.6929 0.6639 0.6639
0.6292 0.4334 0.4334 0.3944 0.3542 0.3079 0.1416 0.2439 0.2420 0.2044
0.1905 0.1923 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.27815584
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408633.87377583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28572185
PAW double counting = 64156.09421917 -62533.55097553
entropy T*S EENTRO = 0.01349501
eigenvalues EBANDS = -2198.67615545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15153441 eV
energy without entropy = -411.16502942 energy(sigma->0) = -411.15603274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.1695181E+00 (-0.7172589E-02)
number of electron 674.0000007 magnetization 8.0661826
augmentation part 199.9884849 magnetization 6.8480428
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.585509 electrons x Angstroem
Tr[quadrupol] -14296.599301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010029 eV
added-field ion interaction -49.982461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42246E+00 rms(broyden)= 0.42246E+00
rms(prec ) = 0.46899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
14.3481 2.0031 1.9709 1.9709 1.2614 1.2614 0.6948 0.6948 0.7026 0.7026
0.6048 0.5174 0.4346 0.4346 0.3531 0.3130 0.1416 0.2569 0.2404 0.2209
0.2043 0.1903 0.1923 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.65989263
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408624.60680873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.83350431
PAW double counting = 64207.94832962 -62586.09025782
entropy T*S EENTRO = 0.01191987
eigenvalues EBANDS = -2205.35541288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.32105247 eV
energy without entropy = -411.33297234 energy(sigma->0) = -411.32502576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.5148065E+00 (-0.6326408E-02)
number of electron 674.0000007 magnetization 5.3681383
augmentation part 200.0223634 magnetization 4.1996596
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.523236 electrons x Angstroem
Tr[quadrupol] -14296.393989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008009 eV
added-field ion interaction -47.788711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33511E+00 rms(broyden)= 0.33510E+00
rms(prec ) = 0.35529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
17.4957 2.3845 2.3845 1.9431 1.2153 1.2153 0.8061 0.8061 0.6965 0.6965
0.5856 0.5856 0.4357 0.4357 0.3921 0.3202 0.3202 0.1416 0.2515 0.2408
0.2044 0.1924 0.1904 0.1653 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.85566312
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408608.76868430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07042092
PAW double counting = 64258.54344038 -62637.31804412
entropy T*S EENTRO = 0.01067681
eigenvalues EBANDS = -2222.50711233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83585899 eV
energy without entropy = -411.84653579 energy(sigma->0) = -411.83941792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.4276819E+00 (-0.6638256E-02)
number of electron 674.0000007 magnetization 2.8807786
augmentation part 200.1084604 magnetization 2.1319483
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.564551 electrons x Angstroem
Tr[quadrupol] -14296.804329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009324 eV
added-field ion interaction -49.877747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22714E+00 rms(broyden)= 0.22713E+00
rms(prec ) = 0.24802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
20.7253 2.5819 2.5819 1.9661 1.2076 1.2076 0.9270 0.9270 0.6951 0.6951
0.5863 0.5863 0.5514 0.4329 0.4329 0.3534 0.3259 0.3006 0.1416 0.2449
0.2423 0.2044 0.1923 0.1905 0.1655 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.76531207
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408584.38541050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25061145
PAW double counting = 64275.54310629 -62655.02420126
entropy T*S EENTRO = 0.00376647
eigenvalues EBANDS = -2243.69450589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26354084 eV
energy without entropy = -412.26730731 energy(sigma->0) = -412.26479633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.1762515E+00 (-0.3949346E-02)
number of electron 674.0000007 magnetization 2.2815751
augmentation part 200.1795939 magnetization 1.9934377
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.606946 electrons x Angstroem
Tr[quadrupol] -14297.317426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010777 eV
added-field ion interaction -50.001546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16493E+00 rms(broyden)= 0.16493E+00
rms(prec ) = 0.17805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
21.7787 2.6557 2.6557 1.9931 1.2894 1.2894 0.9523 0.9523 0.6960 0.6960
0.6495 0.6179 0.6179 0.4335 0.4335 0.3783 0.3321 0.3188 0.1416 0.2776
0.2426 0.2426 0.2044 0.1923 0.1904 0.1654 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.64006041
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408564.76706977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82953200
PAW double counting = 64249.29528263 -62628.93259625
entropy T*S EENTRO = 0.00041532
eigenvalues EBANDS = -2262.78319725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.43979236 eV
energy without entropy = -412.44020768 energy(sigma->0) = -412.43993080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10565
total energy-change (2. order) :-0.1000444E+00 (-0.2375704E-02)
number of electron 674.0000007 magnetization 2.2557030
augmentation part 200.2105807 magnetization 2.0779736
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.565015 electrons x Angstroem
Tr[quadrupol] -14297.122546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009339 eV
added-field ion interaction -44.861352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19299E+00 rms(broyden)= 0.19299E+00
rms(prec ) = 0.23626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
22.1419 2.7333 2.7333 1.9460 1.4023 1.4023 0.9534 0.9534 0.6987 0.6987
0.6734 0.6734 0.6648 0.4348 0.4348 0.4147 0.3473 0.3473 0.3037 0.1416
0.2449 0.2449 0.2373 0.2044 0.1923 0.1904 0.1655 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.78169191
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408546.24383814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.67359057
PAW double counting = 64239.58008573 -62619.18545952
entropy T*S EENTRO = 0.00165176
eigenvalues EBANDS = -2286.42533962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53983676 eV
energy without entropy = -412.54148852 energy(sigma->0) = -412.54038735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10782
total energy-change (2. order) : 0.1372666E-01 (-0.1903932E-02)
number of electron 674.0000007 magnetization 2.2339364
augmentation part 200.2311897 magnetization 2.0465779
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.506516 electrons x Angstroem
Tr[quadrupol] -14296.505741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007506 eV
added-field ion interaction -38.705391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19779E+00 rms(broyden)= 0.19779E+00
rms(prec ) = 0.25245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
22.3656 2.8156 2.8156 1.8653 1.4925 1.4925 0.9851 0.9851 0.6993 0.6993
0.7219 0.7219 0.5932 0.4352 0.4352 0.4263 0.4263 0.3581 0.3136 0.1416
0.2830 0.2423 0.2423 0.1904 0.1924 0.2046 0.2029 0.1654 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.93948630
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408525.21924521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63869999
PAW double counting = 64249.26884826 -62628.94836828
entropy T*S EENTRO = 0.00140534
eigenvalues EBANDS = -2313.48471703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.52611010 eV
energy without entropy = -412.52751544 energy(sigma->0) = -412.52657855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10746
total energy-change (2. order) :-0.7727728E-01 (-0.1154655E-02)
number of electron 674.0000007 magnetization 2.0061277
augmentation part 200.2488795 magnetization 1.8018827
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.460644 electrons x Angstroem
Tr[quadrupol] -14295.904537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006208 eV
added-field ion interaction -32.451323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16393E+00 rms(broyden)= 0.16393E+00
rms(prec ) = 0.20989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
22.7098 2.9181 2.9181 1.6547 1.6547 1.6564 1.1083 1.1083 0.6979 0.6979
0.7743 0.7743 0.5490 0.5490 0.5234 0.4335 0.4335 0.3623 0.3290 0.3049
0.1416 0.2614 0.2424 0.2424 0.2044 0.1924 0.1904 0.1655 0.1756 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.19485200
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408504.24668764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48593100
PAW double counting = 64261.39064612 -62641.18574422
entropy T*S EENTRO = 0.00100135
eigenvalues EBANDS = -2340.52116655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.60338739 eV
energy without entropy = -412.60438874 energy(sigma->0) = -412.60372117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11651
total energy-change (2. order) :-0.2549288E+00 (-0.1809867E-02)
number of electron 674.0000007 magnetization 1.7772543
augmentation part 200.2794591 magnetization 1.5848666
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.381876 electrons x Angstroem
Tr[quadrupol] -14294.555243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004266 eV
added-field ion interaction -25.762917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10870E+00 rms(broyden)= 0.10870E+00
rms(prec ) = 0.12976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
22.8703 2.9709 2.9709 1.7941 1.7941 1.4954 1.1961 1.1961 0.7911 0.7911
0.6970 0.6970 0.5730 0.5730 0.5308 0.4334 0.4334 0.3777 0.3551 0.3212
0.3075 0.1416 0.2525 0.2414 0.2414 0.2044 0.1923 0.1904 0.1725 0.1655
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.88520030
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408466.56862240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08887604
PAW double counting = 64276.26048568 -62656.24205058
entropy T*S EENTRO = 0.00085017
eigenvalues EBANDS = -2384.56083592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.85831617 eV
energy without entropy = -412.85916634 energy(sigma->0) = -412.85859956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11093
total energy-change (2. order) :-0.2237558E+00 (-0.9019539E-03)
number of electron 674.0000007 magnetization 1.6460650
augmentation part 200.3049270 magnetization 1.4748755
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.314440 electrons x Angstroem
Tr[quadrupol] -14293.398196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002893 eV
added-field ion interaction -20.275199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76895E-01 rms(broyden)= 0.76891E-01
rms(prec ) = 0.86033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
23.0259 3.0461 3.0461 1.8666 1.8666 1.3805 1.2676 1.2676 0.6972 0.6972
0.7847 0.7847 0.6546 0.6546 0.5250 0.5250 0.4342 0.4342 0.3874 0.3459
0.3136 0.1416 0.2882 0.2506 0.2408 0.2408 0.2044 0.1923 0.1904 0.1723
0.1655 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.37429180
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408435.24569480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75808876
PAW double counting = 64281.35585701 -62661.44313868
entropy T*S EENTRO = 0.00076178
eigenvalues EBANDS = -2421.16001842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08207201 eV
energy without entropy = -413.08283379 energy(sigma->0) = -413.08232594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) :-0.1058402E+00 (-0.4761098E-03)
number of electron 674.0000007 magnetization 1.3662620
augmentation part 200.3234388 magnetization 1.2072804
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.255884 electrons x Angstroem
Tr[quadrupol] -14292.556446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001916 eV
added-field ion interaction -15.736040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70505E-01 rms(broyden)= 0.70503E-01
rms(prec ) = 0.79608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
23.2574 3.1363 3.1363 1.9633 1.9633 1.3764 1.3764 1.2005 0.8496 0.8496
0.6984 0.6984 0.7688 0.7688 0.5522 0.5522 0.4338 0.4338 0.4134 0.3519
0.3251 0.1416 0.3014 0.2751 0.2485 0.2405 0.2405 0.2044 0.1923 0.1904
0.1723 0.1655 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.91442804
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408413.57025253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58367563
PAW double counting = 64283.88786227 -62664.05043032
entropy T*S EENTRO = 0.00064727
eigenvalues EBANDS = -2447.23162309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.18791220 eV
energy without entropy = -413.18855947 energy(sigma->0) = -413.18812796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11938
total energy-change (2. order) :-0.6172420E-01 (-0.9932988E-03)
number of electron 674.0000007 magnetization 1.1296432
augmentation part 200.3559395 magnetization 1.0017180
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.155857 electrons x Angstroem
Tr[quadrupol] -14291.058947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000711 eV
added-field ion interaction -9.119717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54758E-01 rms(broyden)= 0.54752E-01
rms(prec ) = 0.60230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
23.3497 3.2740 3.2740 2.0074 2.0074 1.4743 1.4743 1.1025 0.9594 0.9594
0.8295 0.8295 0.6980 0.6980 0.5677 0.5677 0.4950 0.4338 0.4338 0.3716
0.3629 0.3069 0.3069 0.1416 0.2623 0.2407 0.2411 0.2411 0.2044 0.1923
0.1904 0.1723 0.1655 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.53195505
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408376.51113052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39948403
PAW double counting = 64289.53455720 -62669.84996911
entropy T*S EENTRO = 0.00033455
eigenvalues EBANDS = -2490.63264813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.24963640 eV
energy without entropy = -413.24997095 energy(sigma->0) = -413.24974792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12237
total energy-change (2. order) :-0.7771813E-01 (-0.1108420E-02)
number of electron 674.0000007 magnetization 0.9148262
augmentation part 200.3781472 magnetization 0.8041664
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.037674 electrons x Angstroem
Tr[quadrupol] -14289.224296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.867230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56417E-01 rms(broyden)= 0.56411E-01
rms(prec ) = 0.60731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
23.4087 4.0863 2.7398 1.9747 1.9747 1.5604 1.5604 1.0424 1.0424 1.0396
0.8731 0.8731 0.6978 0.6978 0.5647 0.5647 0.5393 0.4338 0.4338 0.4262
0.3643 0.3117 0.3117 0.1416 0.2833 0.2475 0.2418 0.2418 0.2346 0.2044
0.1923 0.1904 0.1723 0.1655 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.78511211
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408334.03350165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20277798
PAW double counting = 64294.15112511 -62674.56340074
entropy T*S EENTRO = -0.00026155
eigenvalues EBANDS = -2540.14698632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32735453 eV
energy without entropy = -413.32709298 energy(sigma->0) = -413.32726734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11647
total energy-change (2. order) :-0.4518142E-01 (-0.7063130E-03)
number of electron 674.0000007 magnetization 0.6128036
augmentation part 200.3886385 magnetization 0.5206085
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.055301 electrons x Angstroem
Tr[quadrupol] -14287.618182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 1.915857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56140E-01 rms(broyden)= 0.56136E-01
rms(prec ) = 0.60784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
23.5439 4.8713 2.3651 2.3651 1.9509 1.9509 1.3827 1.3827 1.2320 0.9408
0.9408 0.6978 0.6978 0.7202 0.7202 0.5647 0.5427 0.5427 0.4336 0.4336
0.3749 0.3383 0.3281 0.3027 0.1416 0.2615 0.2422 0.2421 0.2421 0.2044
0.1923 0.1904 0.1655 0.1723 0.1679 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56815031
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408300.40361287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07930922
PAW double counting = 64293.65244094 -62674.07400991
entropy T*S EENTRO = 0.00033474
eigenvalues EBANDS = -2577.47292891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37253595 eV
energy without entropy = -413.37287068 energy(sigma->0) = -413.37264753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11705
total energy-change (2. order) :-0.6255248E-01 (-0.7090546E-03)
number of electron 674.0000007 magnetization 0.3287225
augmentation part 200.3945593 magnetization 0.2676230
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.124432 electrons x Angstroem
Tr[quadrupol] -14286.048140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction 3.568320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50983E-01 rms(broyden)= 0.50981E-01
rms(prec ) = 0.57142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
23.7495 5.6846 2.7929 2.7929 2.1048 2.1048 1.3863 1.3863 1.2056 0.9687
0.9687 0.6980 0.6980 0.7458 0.7458 0.6061 0.5541 0.5541 0.4337 0.4337
0.3997 0.3430 0.3430 0.1416 0.3103 0.2988 0.2576 0.2411 0.2411 0.2427
0.2044 0.1923 0.1904 0.1723 0.1655 0.1680 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.22025033
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408269.45750219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95706669
PAW double counting = 64288.72322877 -62669.08959727
entropy T*S EENTRO = -0.00045258
eigenvalues EBANDS = -2610.06586271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.43508843 eV
energy without entropy = -413.43463585 energy(sigma->0) = -413.43493757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11323
total energy-change (2. order) :-0.7480005E-01 (-0.4349190E-03)
number of electron 674.0000007 magnetization 0.2581225
augmentation part 200.3886259 magnetization 0.2334166
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.138253 electrons x Angstroem
Tr[quadrupol] -14285.356717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000559 eV
added-field ion interaction 9.739584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58342E-01 rms(broyden)= 0.58341E-01
rms(prec ) = 0.74842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
23.7854 5.9808 3.0273 2.7356 2.1347 2.1347 1.3823 1.3823 1.2835 1.0017
1.0017 0.6982 0.6982 0.7594 0.7594 0.6208 0.5778 0.5778 0.4920 0.4338
0.4338 0.3782 0.3631 0.1416 0.3100 0.3100 0.2996 0.2531 0.2448 0.2405
0.2405 0.2044 0.1923 0.1904 0.1723 0.1655 0.1680 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.39140778
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408253.71471984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86646307
PAW double counting = 64285.25641844 -62665.54314238
entropy T*S EENTRO = 0.00013737
eigenvalues EBANDS = -2632.04423345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50988848 eV
energy without entropy = -413.51002585 energy(sigma->0) = -413.50993427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.1727153E-01 (-0.1205362E-03)
number of electron 674.0000007 magnetization 0.2102858
augmentation part 200.3815554 magnetization 0.1932069
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.135247 electrons x Angstroem
Tr[quadrupol] -14285.151955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction 6.299619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42164E-01 rms(broyden)= 0.42163E-01
rms(prec ) = 0.53094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
23.8015 6.8870 2.6686 2.4618 2.4618 2.0098 2.0098 1.2482 1.2482 1.0396
1.0396 0.7966 0.7966 0.6980 0.6980 0.6656 0.6656 0.5808 0.5808 0.4338
0.4338 0.4584 0.3609 0.3609 0.3105 0.3105 0.1416 0.2882 0.2541 0.2435
0.2410 0.2410 0.2044 0.1923 0.1904 0.1723 0.1655 0.1680 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.95146680
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408254.93193090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86539115
PAW double counting = 64286.83558682 -62667.08927824
entropy T*S EENTRO = 0.00022861
eigenvalues EBANDS = -2627.43640478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52716001 eV
energy without entropy = -413.52738862 energy(sigma->0) = -413.52723621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11394
total energy-change (2. order) :-0.5389751E-01 (-0.1890852E-03)
number of electron 674.0000007 magnetization 0.1363165
augmentation part 200.3719067 magnetization 0.1225149
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.117684 electrons x Angstroem
Tr[quadrupol] -14285.076978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction 4.428209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30793E-01 rms(broyden)= 0.30792E-01
rms(prec ) = 0.37724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
23.9577 7.9096 3.0061 3.0061 2.4987 1.9999 1.9999 1.2648 1.2648 1.0070
1.0070 0.8297 0.8297 0.8028 0.8028 0.6980 0.6980 0.5682 0.5682 0.5421
0.4338 0.4338 0.3866 0.3487 0.3487 0.1416 0.3142 0.3011 0.2813 0.2530
0.2434 0.2409 0.2409 0.2044 0.1923 0.1904 0.1723 0.1655 0.1680 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08018725
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408257.36973098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83046092
PAW double counting = 64293.01426562 -62673.26928644
entropy T*S EENTRO = 0.00035849
eigenvalues EBANDS = -2623.14509291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58105752 eV
energy without entropy = -413.58141600 energy(sigma->0) = -413.58117701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11711
total energy-change (2. order) :-0.5143221E-01 (-0.1971676E-03)
number of electron 674.0000007 magnetization 0.0766946
augmentation part 200.3663696 magnetization 0.0715577
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.098112 electrons x Angstroem
Tr[quadrupol] -14285.048647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction 3.399002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21952E-01 rms(broyden)= 0.21951E-01
rms(prec ) = 0.26638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
24.1102 8.8735 3.2651 3.2651 2.4188 2.0801 2.0801 1.2955 1.2955 1.0818
1.0818 0.8824 0.8824 0.6980 0.6980 0.8080 0.8080 0.5690 0.5690 0.5854
0.4338 0.4338 0.4352 0.3655 0.3655 0.1416 0.3185 0.3048 0.3048 0.2737
0.2526 0.2431 0.2412 0.2412 0.2044 0.1923 0.1904 0.1723 0.1655 0.1680
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.05110370
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408259.57797404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79405207
PAW double counting = 64297.55509091 -62677.82129297
entropy T*S EENTRO = 0.00019420
eigenvalues EBANDS = -2619.91144412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63248973 eV
energy without entropy = -413.63268392 energy(sigma->0) = -413.63255446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.4113495E-01 (-0.1299509E-03)
number of electron 674.0000007 magnetization 0.0540941
augmentation part 200.3640756 magnetization 0.0556508
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.082641 electrons x Angstroem
Tr[quadrupol] -14285.063300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction 2.863022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14590E-01 rms(broyden)= 0.14589E-01
rms(prec ) = 0.17658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
24.1633 9.8332 3.4310 3.4310 2.2400 2.1272 2.1272 1.3026 1.3026 1.2555
1.2555 0.9091 0.9091 0.6980 0.6980 0.7743 0.7743 0.6364 0.5763 0.5763
0.5553 0.4338 0.4338 0.4071 0.3551 0.3551 0.1416 0.3090 0.3090 0.2940
0.2655 0.2516 0.2441 0.2408 0.2408 0.2044 0.1923 0.1904 0.1723 0.1655
0.1680 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51520508
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408261.72635866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76606938
PAW double counting = 64298.48053019 -62678.74840309
entropy T*S EENTRO = 0.00020312
eigenvalues EBANDS = -2617.23865123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.67362467 eV
energy without entropy = -413.67382780 energy(sigma->0) = -413.67369238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.2558936E-01 (-0.5262292E-04)
number of electron 674.0000007 magnetization 0.0438049
augmentation part 200.3615481 magnetization 0.0463289
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.073548 electrons x Angstroem
Tr[quadrupol] -14285.094540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction 2.547999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10696E-01 rms(broyden)= 0.10695E-01
rms(prec ) = 0.12398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
24.1647 10.3559 3.5069 3.5069 2.1497 2.1497 1.8308 1.8308 1.2437 1.2437
1.2962 0.9262 0.9262 0.6980 0.6980 0.7736 0.7736 0.7494 0.6037 0.5705
0.5705 0.4338 0.4338 0.4377 0.3632 0.3632 0.1416 0.3184 0.3184 0.3015
0.2867 0.2567 0.2521 0.2419 0.2419 0.2411 0.2044 0.1923 0.1904 0.1723
0.1655 0.1680 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20022359
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408263.45163767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75294251
PAW double counting = 64296.33414765 -62676.58058308
entropy T*S EENTRO = 0.00018070
eigenvalues EBANDS = -2615.23226827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69921403 eV
energy without entropy = -413.69939473 energy(sigma->0) = -413.69927427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10613
total energy-change (2. order) :-0.1708390E-01 (-0.3185194E-04)
number of electron 674.0000007 magnetization 0.0120918
augmentation part 200.3582806 magnetization 0.0142344
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.062483 electrons x Angstroem
Tr[quadrupol] -14285.178791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 2.164684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65377E-02 rms(broyden)= 0.65370E-02
rms(prec ) = 0.73059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
24.1946 10.7411 3.6104 3.6104 2.1884 2.1884 2.0345 2.0345 1.2633 1.2633
1.1829 0.9637 0.9637 0.9500 0.6980 0.6980 0.7775 0.7775 0.6414 0.5728
0.5728 0.5369 0.4338 0.4338 0.3996 0.3612 0.3612 0.1416 0.3106 0.3106
0.3029 0.2774 0.2044 0.1923 0.1904 0.2538 0.2404 0.2404 0.2433 0.2433
0.1723 0.1655 0.1680 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.81695291
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408266.16322898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75132000
PAW double counting = 64294.01174985 -62674.22932777
entropy T*S EENTRO = 0.00025713
eigenvalues EBANDS = -2612.18180160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71629793 eV
energy without entropy = -413.71655507 energy(sigma->0) = -413.71638364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) :-0.1719322E-01 (-0.2549419E-04)
number of electron 674.0000007 magnetization -0.0216258
augmentation part 200.3569959 magnetization -0.0155820
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.052786 electrons x Angstroem
Tr[quadrupol] -14285.353273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 3.718638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43788E-02 rms(broyden)= 0.43783E-02
rms(prec ) = 0.49406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
24.3006 11.0112 2.6820 2.6820 2.2299 2.2299 2.1620 1.4788 1.4788 0.9296
0.9296 0.7533 0.7533 0.7691 0.6604 0.6604 0.5770 0.5770 0.5800 0.4738
0.1070 0.4005 0.4005 0.3467 0.3467 0.1723 0.1648 0.1667 0.1681 0.1957
0.1916 0.3058 0.3058 0.2999 0.2734 0.2533 0.2466 0.2391 0.2391 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37093965
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408268.61378684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74535902
PAW double counting = 64291.89376396 -62672.09004628
entropy T*S EENTRO = 0.00031214
eigenvalues EBANDS = -2611.31781333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73349116 eV
energy without entropy = -413.73380330 energy(sigma->0) = -413.73359521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10481
total energy-change (2. order) :-0.8771964E-02 (-0.1608019E-04)
number of electron 674.0000007 magnetization 0.0188765
augmentation part 200.3547539 magnetization 0.0299043
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.037721 electrons x Angstroem
Tr[quadrupol] -14285.478759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 3.332619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84902E-02 rms(broyden)= 0.84893E-02
rms(prec ) = 0.12382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
24.1904 11.4022 2.7668 2.7668 2.2746 2.2746 2.1641 1.4769 1.4769 1.0418
0.9143 0.9143 0.7737 0.7737 0.6401 0.6401 0.6855 0.5780 0.5780 0.5423
0.0998 0.4034 0.4034 0.3588 0.3482 0.1723 0.1649 0.1667 0.1680 0.1957
0.1916 0.3279 0.3063 0.3063 0.2939 0.2713 0.2533 0.2462 0.2392 0.2392
0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.98496063
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408271.59379513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74753421
PAW double counting = 64289.64343830 -62669.81458120
entropy T*S EENTRO = 0.00034811
eigenvalues EBANDS = -2607.98794858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74226312 eV
energy without entropy = -413.74261123 energy(sigma->0) = -413.74237916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8805
total energy-change (2. order) :-0.5237214E-02 (-0.6062988E-05)
number of electron 674.0000007 magnetization 0.0214533
augmentation part 200.3535909 magnetization 0.0217297
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.031459 electrons x Angstroem
Tr[quadrupol] -14285.537075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 2.967138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66194E-02 rms(broyden)= 0.66193E-02
rms(prec ) = 0.99593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
24.1889 11.6350 2.8396 2.8396 2.2230 2.2230 2.2124 1.4768 1.4768 1.2800
1.0932 0.7717 0.7717 0.7787 0.7787 0.6458 0.6458 0.5751 0.5751 0.5802
0.5173 0.1018 0.4049 0.4049 0.3611 0.3467 0.1723 0.1649 0.1667 0.1680
0.1956 0.1916 0.3223 0.3033 0.3033 0.2892 0.2701 0.2533 0.2463 0.2393
0.2393 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.61949179
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408273.39948460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74963055
PAW double counting = 64290.88533396 -62671.05834074
entropy T*S EENTRO = 0.00034690
eigenvalues EBANDS = -2605.82225874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74750034 eV
energy without entropy = -413.74784724 energy(sigma->0) = -413.74761597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8067
total energy-change (2. order) :-0.2483901E-02 (-0.3809697E-05)
number of electron 674.0000007 magnetization 0.0078538
augmentation part 200.3533820 magnetization 0.0063986
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.026459 electrons x Angstroem
Tr[quadrupol] -14285.585394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 2.416540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35380E-02 rms(broyden)= 0.35378E-02
rms(prec ) = 0.52074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
24.2132 11.6934 2.8644 2.8644 2.2370 2.2370 2.2879 1.4728 1.4728 1.2896
1.2896 0.7779 0.7779 0.7915 0.7915 0.6673 0.6673 0.6270 0.5960 0.5960
0.5414 0.0972 0.4389 0.3911 0.3696 0.3621 0.3229 0.1723 0.1652 0.1667
0.1681 0.1915 0.1955 0.3019 0.3019 0.2914 0.2823 0.2708 0.2533 0.2461
0.2394 0.2394 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.06890275
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408274.88463828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75075464
PAW double counting = 64291.14368142 -62671.31966808
entropy T*S EENTRO = 0.00035335
eigenvalues EBANDS = -2603.78715057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74998424 eV
energy without entropy = -413.75033759 energy(sigma->0) = -413.75010202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7150
total energy-change (2. order) :-0.9966008E-03 (-0.1681487E-05)
number of electron 674.0000007 magnetization 0.0079451
augmentation part 200.3538184 magnetization 0.0088693
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.022837 electrons x Angstroem
Tr[quadrupol] -14285.626682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 2.085742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20157E-02 rms(broyden)= 0.20154E-02
rms(prec ) = 0.28059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
24.2079 11.6634 2.9200 2.9200 2.2409 2.2409 2.1363 1.4597 1.4597 1.3675
1.1064 0.9211 0.9211 0.7964 0.7964 0.7327 0.7327 0.6648 0.6095 0.6095
0.5357 0.5357 0.0881 0.3956 0.3678 0.3678 0.3731 0.1723 0.1654 0.1667
0.1681 0.1915 0.1955 0.3178 0.3082 0.2944 0.2944 0.2860 0.2689 0.2534
0.2449 0.2396 0.2397 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73810953
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408275.85858737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75064806
PAW double counting = 64290.77112230 -62670.94911802
entropy T*S EENTRO = 0.00035347
eigenvalues EBANDS = -2602.48128934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75098084 eV
energy without entropy = -413.75133431 energy(sigma->0) = -413.75109866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6566
total energy-change (2. order) :-0.3561304E-03 (-0.9379848E-06)
number of electron 674.0000007 magnetization -0.0007995
augmentation part 200.3539305 magnetization -0.0001536
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.019699 electrons x Angstroem
Tr[quadrupol] -14285.667979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.799128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11697E-02 rms(broyden)= 0.11692E-02
rms(prec ) = 0.14386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
19.2566 10.5239 2.9022 2.1024 2.1024 1.8750 1.8750 1.4245 1.2401 1.2401
1.1254 0.7517 0.7517 0.7467 0.6719 0.6719 0.5587 0.5587 0.5527 0.0654
0.5310 0.3902 0.3902 0.3622 0.3622 0.1720 0.1655 0.1683 0.1667 0.1912
0.2203 0.3183 0.3020 0.3020 0.2906 0.2702 0.2534 0.2462 0.2382 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45149987
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408276.85986681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75151195
PAW double counting = 64290.80378053 -62670.98461110
entropy T*S EENTRO = 0.00033964
eigenvalues EBANDS = -2601.19177157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75133697 eV
energy without entropy = -413.75167660 energy(sigma->0) = -413.75145018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6546
total energy-change (2. order) :-0.3341551E-03 (-0.7314753E-06)
number of electron 674.0000007 magnetization 0.0032726
augmentation part 200.3539203 magnetization 0.0056574
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.016451 electrons x Angstroem
Tr[quadrupol] -14285.708801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.502513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10945E-02 rms(broyden)= 0.10941E-02
rms(prec ) = 0.12859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
19.3451 10.9144 2.9867 2.1960 2.1960 1.7198 1.7198 1.5756 1.5756 1.1995
1.1995 0.9956 0.7548 0.7548 0.7156 0.6539 0.6539 0.5864 0.5424 0.5424
0.0742 0.3947 0.3947 0.3699 0.3659 0.1720 0.1684 0.1656 0.1667 0.1911
0.2188 0.3223 0.3089 0.3006 0.3006 0.2786 0.2698 0.2536 0.2464 0.2385
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15488874
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408277.82429478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75206326
PAW double counting = 64290.79315303 -62670.97686179
entropy T*S EENTRO = 0.00033073
eigenvalues EBANDS = -2599.92873084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75167112 eV
energy without entropy = -413.75200185 energy(sigma->0) = -413.75178136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6432
total energy-change (2. order) :-0.5116740E-03 (-0.7704415E-06)
number of electron 674.0000007 magnetization 0.0029760
augmentation part 200.3536465 magnetization 0.0040647
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.014697 electrons x Angstroem
Tr[quadrupol] -14285.717887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 1.298484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85590E-03 rms(broyden)= 0.85539E-03
rms(prec ) = 0.10011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
19.3442 11.0653 3.2521 2.2570 2.2570 2.1318 1.7279 1.7279 1.5318 1.1409
1.1409 1.0600 0.7539 0.7539 0.7521 0.6611 0.6611 0.5402 0.5402 0.5837
0.0808 0.4550 0.3982 0.3755 0.3705 0.3637 0.1911 0.1720 0.1657 0.1668
0.1683 0.2144 0.3217 0.3032 0.3032 0.2939 0.2716 0.2592 0.2539 0.2465
0.2405 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95086069
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408278.25983412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75268780
PAW double counting = 64290.77119655 -62670.95457763
entropy T*S EENTRO = 0.00033024
eigenvalues EBANDS = -2599.29062686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75218280 eV
energy without entropy = -413.75251304 energy(sigma->0) = -413.75229288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5263
total energy-change (2. order) :-0.2831012E-03 (-0.4449260E-06)
number of electron 674.0000007 magnetization 0.0005813
augmentation part 200.3535681 magnetization 0.0014163
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.013336 electrons x Angstroem
Tr[quadrupol] -14285.728442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 1.138432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83216E-03 rms(broyden)= 0.83166E-03
rms(prec ) = 0.10891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
19.3494 11.1743 3.8149 2.2555 2.2555 2.2794 1.7789 1.7789 1.5057 1.1359
1.1359 1.1330 0.8424 0.7739 0.7739 0.6529 0.6529 0.6221 0.6221 0.5707
0.5019 0.0835 0.3971 0.3971 0.3779 0.3647 0.1720 0.1658 0.1668 0.1683
0.1911 0.2125 0.3275 0.3148 0.3029 0.3029 0.2906 0.2704 0.2541 0.2393
0.2404 0.2501 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.79080956
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408278.63142996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75300098
PAW double counting = 64290.65091734 -62670.83427183
entropy T*S EENTRO = 0.00033083
eigenvalues EBANDS = -2598.75960336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75246590 eV
energy without entropy = -413.75279673 energy(sigma->0) = -413.75257618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.2349299E-03 (-0.3320228E-06)
number of electron 674.0000007 magnetization -0.0007473
augmentation part 200.3535803 magnetization 0.0003075
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.012134 electrons x Angstroem
Tr[quadrupol] -14285.739456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.999665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78303E-03 rms(broyden)= 0.78252E-03
rms(prec ) = 0.10517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
19.4029 11.2469 4.1649 2.3618 2.2248 2.2248 1.7460 1.7460 1.5514 1.1964
1.1964 1.2010 0.9079 0.7842 0.7842 0.6463 0.6463 0.6639 0.6357 0.5694
0.5156 0.5156 0.0821 0.3931 0.3931 0.3764 0.3644 0.1720 0.1658 0.1668
0.1683 0.1911 0.2124 0.3285 0.3186 0.3026 0.3026 0.2906 0.2700 0.2540
0.2394 0.2405 0.2469 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65204403
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408278.97180444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75309881
PAW double counting = 64290.49999473 -62670.68382309
entropy T*S EENTRO = 0.00033376
eigenvalues EBANDS = -2598.28032517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75270083 eV
energy without entropy = -413.75303459 energy(sigma->0) = -413.75281208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4279
total energy-change (2. order) :-0.1455177E-03 (-0.2022543E-06)
number of electron 674.0000007 magnetization 0.0001400
augmentation part 200.3536234 magnetization 0.0012680
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.011593 electrons x Angstroem
Tr[quadrupol] -14285.744219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.920444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63423E-03 rms(broyden)= 0.63360E-03
rms(prec ) = 0.85460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
12.0522 9.0987 4.3459 2.5323 2.5323 1.4776 1.4776 1.5144 1.3936 1.3936
0.9666 0.9666 0.7854 0.7131 0.7131 0.6386 0.6386 0.5637 0.5637 0.0785
0.4318 0.3974 0.3713 0.1719 0.1654 0.1683 0.1667 0.2013 0.3550 0.3398
0.3097 0.3097 0.3038 0.2883 0.2699 0.2561 0.2354 0.2475 0.2406 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57282282
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408279.13938695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75298526
PAW double counting = 64290.38715839 -62670.57131556
entropy T*S EENTRO = 0.00033308
eigenvalues EBANDS = -2598.03322391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75284635 eV
energy without entropy = -413.75317942 energy(sigma->0) = -413.75295737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4220
total energy-change (2. order) :-0.8712951E-04 (-0.1728515E-06)
number of electron 674.0000007 magnetization -0.0007163
augmentation part 200.3536601 magnetization 0.0000058
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.010767 electrons x Angstroem
Tr[quadrupol] -14285.755146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.854864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50827E-03 rms(broyden)= 0.50748E-03
rms(prec ) = 0.69215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
12.1013 9.0859 5.1635 2.6671 2.4249 1.4921 1.4921 1.5754 1.4575 1.4575
0.9349 0.9349 0.8616 0.7241 0.7241 0.6587 0.6587 0.5738 0.5738 0.5216
0.0713 0.4320 0.3918 0.3724 0.3567 0.2016 0.1719 0.1654 0.1683 0.1667
0.3310 0.3089 0.3010 0.3010 0.2861 0.2699 0.2562 0.2360 0.2478 0.2406
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50724363
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408279.39880871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75309771
PAW double counting = 64290.29002913 -62670.47450183
entropy T*S EENTRO = 0.00033312
eigenvalues EBANDS = -2597.70810706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75293348 eV
energy without entropy = -413.75326660 energy(sigma->0) = -413.75304452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.5830007E-04 (-0.5882367E-07)
number of electron 674.0000007 magnetization -0.0002528
augmentation part 200.3536873 magnetization 0.0005250
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.010287 electrons x Angstroem
Tr[quadrupol] -14285.762136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.816802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28665E-03 rms(broyden)= 0.28525E-03
rms(prec ) = 0.37308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
12.0901 9.1880 5.6017 2.7285 2.3671 1.7187 1.4867 1.4867 1.4668 1.4668
1.1805 0.9641 0.9641 0.7037 0.7037 0.7137 0.6481 0.6481 0.5604 0.5604
0.0830 0.4374 0.4285 0.3810 0.3707 0.3571 0.1998 0.1719 0.1652 0.1685
0.1667 0.3230 0.3054 0.3054 0.2333 0.2406 0.2426 0.2474 0.2561 0.2699
0.2904 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46918194
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408279.55404716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75313425
PAW double counting = 64290.23540319 -62670.42002718
entropy T*S EENTRO = 0.00033417
eigenvalues EBANDS = -2597.51475153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75299178 eV
energy without entropy = -413.75332595 energy(sigma->0) = -413.75310317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.5678009E-04 (-0.2484865E-07)
number of electron 674.0000007 magnetization -0.0002200
augmentation part 200.3536765 magnetization 0.0003368
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.009991 electrons x Angstroem
Tr[quadrupol] -14285.766525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.793278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14293E-03 rms(broyden)= 0.14010E-03
rms(prec ) = 0.16299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
12.1127 9.1758 5.6753 2.9824 2.3666 1.8344 1.6142 1.6142 1.4562 1.4562
1.3182 0.9654 0.9654 0.7040 0.7040 0.7118 0.7118 0.6432 0.5736 0.5736
0.5353 0.0966 0.4321 0.4120 0.3808 0.3748 0.3524 0.1994 0.1718 0.1652
0.1687 0.1667 0.3252 0.3092 0.3009 0.2903 0.2333 0.2406 0.2427 0.2473
0.2563 0.2627 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44565805
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408279.65814654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75321027
PAW double counting = 64290.24589116 -62670.43054385
entropy T*S EENTRO = 0.00033283
eigenvalues EBANDS = -2597.38723102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75304856 eV
energy without entropy = -413.75338139 energy(sigma->0) = -413.75315950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.5506565E-04 (-0.2784084E-07)
number of electron 674.0000007 magnetization 0.0003631
augmentation part 200.3536553 magnetization 0.0008093
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.009806 electrons x Angstroem
Tr[quadrupol] -14285.769300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.807800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15838E-03 rms(broyden)= 0.15584E-03
rms(prec ) = 0.20268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
12.1394 9.5026 5.8456 3.2963 2.3171 2.1742 1.4710 1.4710 1.5617 1.5617
1.3112 0.9472 0.9472 0.9005 0.7067 0.7067 0.7196 0.6107 0.6027 0.6027
0.5387 0.1022 0.4317 0.4101 0.4037 0.3757 0.3576 0.3576 0.1718 0.1651
0.1667 0.1690 0.1987 0.2202 0.3098 0.3098 0.3013 0.2893 0.2705 0.2561
0.2561 0.2474 0.2406 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46018023
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408279.69031623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75317896
PAW double counting = 64290.25421976 -62670.43869790
entropy T*S EENTRO = 0.00033308
eigenvalues EBANDS = -2597.36978206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75310362 eV
energy without entropy = -413.75343670 energy(sigma->0) = -413.75321465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3297
total energy-change (2. order) :-0.4767003E-04 (-0.4419144E-07)
number of electron 674.0000007 magnetization 0.0003642
augmentation part 200.3536374 magnetization 0.0005888
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.009587 electrons x Angstroem
Tr[quadrupol] -14285.772479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.789789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81650E-04 rms(broyden)= 0.76595E-04
rms(prec ) = 0.85564E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
11.5930 6.2051 3.3547 2.7479 1.9476 1.9027 1.6489 1.6489 1.5599 1.1893
1.0355 0.9314 0.8352 0.7714 0.7141 0.7141 0.6230 0.6230 0.5363 0.5019
0.1101 0.4438 0.4006 0.1722 0.1662 0.1679 0.3714 0.3714 0.2153 0.2153
0.3256 0.3100 0.3100 0.3013 0.2843 0.2716 0.2389 0.2422 0.2548 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44216900
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408279.76401844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75320469
PAW double counting = 64290.22731730 -62670.41158263
entropy T*S EENTRO = 0.00033293
eigenvalues EBANDS = -2597.27835467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75315129 eV
energy without entropy = -413.75348422 energy(sigma->0) = -413.75326227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3125
total energy-change (2. order) :-0.2498498E-04 (-0.3377961E-07)
number of electron 674.0000007 magnetization 0.0003964
augmentation part 200.3536447 magnetization 0.0005479
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.009885 electrons x Angstroem
Tr[quadrupol] -14285.758995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.489943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45669E-03 rms(broyden)= 0.45579E-03
rms(prec ) = 0.65031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
11.5972 6.2017 3.6294 2.7894 2.0217 2.0217 1.6506 1.6506 1.5745 1.2453
1.1048 0.9145 0.9145 0.7972 0.0298 0.6810 0.6810 0.7085 0.6205 0.5438
0.5438 0.4521 0.4521 0.1660 0.1721 0.1676 0.2115 0.2115 0.3908 0.3630
0.3693 0.2394 0.2418 0.2512 0.2547 0.3242 0.3130 0.2711 0.2847 0.3013
0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14232328
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408279.81100376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75320832
PAW double counting = 64290.20979249 -62670.39402538
entropy T*S EENTRO = 0.00033380
eigenvalues EBANDS = -2596.93158556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75317628 eV
energy without entropy = -413.75351008 energy(sigma->0) = -413.75328754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) :-0.6468515E-05 (-0.5876393E-08)
number of electron 674.0000007 magnetization 0.0003964
augmentation part 200.3536447 magnetization 0.0005479
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.009930 electrons x Angstroem
Tr[quadrupol] -14285.750852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.344030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99641019
Ewald energy TEWEN = 358428.32714722
-Hartree energ DENC = -408279.78737980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75313700
PAW double counting = 64290.20532548 -62670.38950612
entropy T*S EENTRO = 0.00033331
eigenvalues EBANDS = -2596.80928334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75318274 eV
energy without entropy = -413.75351606 energy(sigma->0) = -413.75329385
--------------------------------------------------------------------------------------------------------
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 -73.9551 2 -73.9502 3 -73.9531 4 -73.9492 5 -73.9398
6 -73.9318 7 -73.9397 8 -73.9491 9 -73.9540 10 -73.9504
11 -73.9547 12 -73.9379 13 -73.9544 14 -73.9530 15 -73.9538
16 -73.9507 17 -74.4592 18 -74.4651 19 -74.4471 20 -74.4294
21 -74.4525 22 -74.4480 23 -74.4467 24 -74.4637 25 -74.4299
26 -74.4414 27 -74.4299 28 -74.4434 29 -74.4681 30 -74.4568
31 -74.4471 32 -74.4384 33 -74.4190 34 -74.4002 35 -74.4224
36 -74.4289 37 -74.4289 38 -74.4243 39 -74.4273 40 -74.4288
41 -74.4088 42 -74.4140 43 -74.4013 44 -74.4122 45 -74.4062
46 -74.4266 47 -74.4589 48 -74.4215 49 -73.8670 50 -73.9136
51 -73.8645 52 -73.9352 53 -74.2064 54 -73.9001 55 -73.8992
56 -73.9255 57 -73.9286 58 -73.9153 59 -73.9118 60 -73.9534
61 -73.9307 62 -73.8905 63 -73.8971 64 -73.9339 65 -38.5383
66 -40.6033 67 -40.3548 68 -41.5234 69 -76.5565 70 -76.9091
71 -76.7105 72 -76.0448 73 -94.8072
E-fermi : -0.2591 XC(G=0): -5.0873 alpha+bet : -5.3833
Fermi energy: -0.2590958050
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7473 1.00000
2 -22.1271 1.00000
3 -21.4649 1.00000
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Fermi energy: -0.2590958050
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.93021
E6 (eV) : -20.0669
E8 (eV) : -17.8633
% 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 393884.95605393459.51063************ -380.06677 -281.89391 202.14005
Hartree404070.57260403738.78004************ -289.14322 -175.50747 139.87434
E(xc) -2995.10819 -2995.26064 -3013.60263 -0.31170 -0.43918 0.11477
Local ************************816280.34425 662.52466 448.36701 -333.41203
n-local 306.54366 300.97938 252.42036 -0.70211 -0.52644 2.76567
augment 3339.26561 3340.21939 3447.77209 0.39677 -0.21053 -0.42407
Kinetic 9894.69818 9890.74561 10158.79348 10.36263 8.21072 -6.13120
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.85857 -39.80669 -26.66795 0.02997 0.05302 0.00432
-------------------------------------------------------------------------------------
Total -42.09985 -44.31208 6.59102 3.09024 -1.94677 4.93186
in kB -21.81013 -22.95619 3.41453 1.60092 -1.00854 2.55498
external pressure = -13.78 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.794E+01 0.639E+01 -.263E+04 -.799E+01 -.638E+01 0.263E+04 0.543E-01 -.864E-02 0.969E+00 0.338E-03 -.441E-03 0.564E-02
0.455E+01 0.808E+01 -.263E+04 -.456E+01 -.814E+01 0.263E+04 0.301E-01 0.929E-01 0.980E+00 0.105E-03 0.554E-03 0.596E-02
-.258E+02 0.133E+02 -.261E+04 0.258E+02 -.133E+02 0.261E+04 0.819E-01 0.270E-01 0.995E+00 0.337E-03 0.622E-03 0.571E-02
-.385E+02 0.253E+02 -.261E+04 0.386E+02 -.253E+02 0.261E+04 -.513E-01 0.205E-01 0.947E+00 -.126E-03 0.162E-03 0.598E-02
-.907E+02 0.280E+02 -.248E+04 0.906E+02 -.282E+02 0.248E+04 -.819E-01 0.114E+00 0.288E+00 0.159E-03 0.131E-03 0.615E-02
-.209E+02 -.413E+02 -.262E+04 0.209E+02 0.413E+02 0.262E+04 0.191E-01 0.424E-01 0.962E+00 0.492E-03 -.156E-03 0.614E-02
-.445E+02 -.925E+02 -.246E+04 0.450E+02 0.924E+02 0.246E+04 -.537E+00 0.102E+00 -.120E+00 0.128E-03 -.284E-03 0.643E-02
-.808E+01 -.699E+02 -.259E+04 0.826E+01 0.701E+02 0.259E+04 -.193E+00 -.189E+00 0.890E+00 -.237E-03 -.590E-04 0.629E-02
-.581E+02 -.382E+02 -.259E+04 0.581E+02 0.382E+02 0.259E+04 0.120E-01 0.469E-02 0.943E+00 0.709E-03 -.763E-04 0.590E-02
-.165E+02 0.389E+02 -.252E+03 0.171E+02 -.391E+02 0.252E+03 0.213E+00 0.689E+00 0.289E+01 -.355E-04 0.501E-04 -.436E-03
-.322E+02 -.455E+02 -.225E+03 0.336E+02 0.473E+02 0.216E+03 -.119E+01 -.203E+01 0.779E+01 -.361E-04 -.452E-04 -.458E-03
-.277E+01 0.392E+02 -.313E+03 0.101E+02 -.485E+02 0.316E+03 -.559E+01 0.682E+01 -.233E+01 -.401E-05 0.341E-04 -.561E-03
-.233E+02 -.100E+03 -.336E+03 0.296E+02 0.113E+03 0.340E+03 -.477E+01 -.891E+01 -.269E+01 -.313E-04 -.162E-03 -.601E-03
-.186E+03 -.322E+03 -.175E+04 0.199E+03 0.360E+03 0.176E+04 -.687E+01 -.273E+02 -.106E+02 -.276E-03 -.407E-03 -.341E-02
0.211E+03 -.748E+02 -.187E+04 -.258E+03 0.641E+02 0.185E+04 0.431E+02 0.109E+02 0.893E+01 0.270E-03 -.217E-03 -.350E-02
-.262E+03 0.254E+03 -.175E+04 0.298E+03 -.277E+03 0.176E+04 -.351E+02 0.179E+02 -.132E+02 -.366E-03 0.330E-03 -.355E-02
0.309E+03 0.126E+03 -.173E+04 -.363E+03 -.126E+03 0.170E+04 0.415E+02 -.506E+01 0.236E+02 0.238E-03 0.113E-03 -.354E-02
-.302E+02 0.106E+03 -.202E+04 0.244E+02 -.103E+03 0.203E+04 0.108E+02 -.408E+01 -.527E+01 -.778E-04 0.157E-04 -.380E-02
-----------------------------------------------------------------------------------------------
-.418E+02 0.109E+02 -.106E+02 0.597E-12 0.142E-12 0.409E-11 0.418E+02 -.109E+02 0.979E+01 -.270E-03 -.264E-03 0.817E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95261 6.34225 0.08026 0.001688 0.005188 -0.252637
9.56675 8.74266 0.08026 0.004924 0.014566 -0.252717
8.18091 6.34225 0.08034 0.013941 0.004337 -0.220963
6.79504 8.74268 0.08033 0.010636 0.021271 -0.223120
12.33843 3.94184 0.08025 -0.013728 -0.005269 -0.256615
10.95262 1.54152 0.08023 0.006077 0.019663 -0.266261
9.56680 3.94185 0.08027 0.021690 -0.000942 -0.250886
2.63741 1.54148 0.08023 -0.007544 0.004124 -0.266589
15.11019 8.74267 0.08033 -0.000702 0.018852 -0.226128
13.72430 6.34225 0.08033 -0.013476 0.002481 -0.226074
12.33845 8.74263 0.08032 -0.008486 0.004067 -0.227994
5.40916 6.34227 0.08026 0.004491 0.010201 -0.250126
8.18091 1.54148 0.08026 0.010585 0.003508 -0.254661
6.79506 3.94185 0.08034 0.016176 -0.002841 -0.220077
5.40914 1.54147 0.08033 -0.005925 -0.000353 -0.224971
4.02326 3.94183 0.08033 -0.012520 -0.010136 -0.225972
12.33845 7.14236 2.34457 -0.000999 0.001778 0.222730
10.95259 4.74193 2.34455 0.001365 -0.016315 0.217709
9.56672 7.14244 2.34452 -0.004764 0.032300 0.203190
13.72448 4.74202 2.34461 0.064313 0.016340 0.237603
10.95258 9.54272 2.34460 -0.006277 -0.010112 0.236343
4.02339 2.34163 2.34461 0.044830 0.013612 0.242153
8.18090 9.54272 2.34447 0.014374 -0.008056 0.184612
12.33847 2.34158 2.34448 0.010481 -0.007984 0.188357
8.18067 4.74203 2.34476 -0.077565 0.023511 0.297876
6.79487 7.14218 2.34481 -0.054288 -0.070842 0.319850
5.40911 4.74204 2.34487 -0.009934 0.025085 0.343986
15.11027 7.14219 2.34476 0.039166 -0.066105 0.299238
9.56669 2.34161 2.34458 -0.014601 0.005305 0.231184
13.72427 9.54268 2.34456 -0.018679 -0.024646 0.221162
6.79492 2.34162 2.34464 -0.036171 0.011117 0.251248
16.49604 9.54253 2.34468 0.002850 -0.082846 0.270079
5.41408 3.13706 4.61554 -0.025608 -0.002775 -0.020911
4.02829 5.53747 4.61953 -0.062954 -0.027062 -0.134355
2.63634 3.13487 4.59817 -0.007359 0.009561 0.003832
12.33480 5.53024 4.59719 0.005402 -0.003391 0.018242
6.79552 0.73571 4.60162 0.010674 0.008848 0.012624
10.94918 7.93319 4.60159 -0.002348 -0.008680 0.016502
4.02015 0.73478 4.59983 -0.001410 0.002604 0.012728
13.72067 7.93672 4.60032 0.009821 0.007129 0.026268
9.56380 5.53194 4.60068 0.000010 -0.023402 0.037431
8.17794 3.14013 4.60640 0.024778 -0.006526 -0.000403
6.78838 5.53599 4.62566 -0.002288 0.029793 -0.011051
10.94966 3.13141 4.60229 -0.001010 0.022270 0.045444
8.17810 7.93459 4.60043 0.010013 0.021406 0.026328
1.24621 0.73419 4.59802 0.005196 0.009612 0.020895
5.40736 7.92839 4.61512 0.019832 -0.110006 0.157253
9.56733 0.73809 4.59638 -0.009070 0.004119 0.020089
6.80803 3.91013 6.92773 -0.031682 -0.029844 -0.128554
5.40382 1.51269 6.90356 0.008226 0.076363 0.000238
4.00591 3.90907 6.90099 0.015323 -0.090738 -0.171116
8.17859 1.51813 6.90667 -0.011940 0.082600 0.107992
5.39704 6.33843 6.93768 -0.055104 -0.280195 0.062105
15.09457 8.74481 6.89542 0.013805 -0.014832 0.015840
13.69513 6.33131 6.89192 -0.001513 -0.007440 -0.056858
12.32859 8.72811 6.90619 0.006215 0.001562 -0.026326
2.63117 1.51969 6.90318 0.022952 0.039811 -0.009810
12.32937 3.92208 6.90409 0.033668 0.000646 -0.011462
10.95115 1.52491 6.91006 0.004594 0.000317 -0.040568
9.57533 3.92308 6.91727 -0.183750 -0.084159 0.344811
9.56391 8.72505 6.90658 -0.003612 -0.005565 -0.024364
8.20313 6.33082 6.91213 -0.082066 -0.010808 -0.063695
6.80363 8.73805 6.90238 -0.014359 -0.011916 0.019713
10.94902 6.32488 6.90961 -0.001230 0.006890 -0.030744
8.81513 3.22401 9.11052 0.712161 0.475323 2.513992
8.38704 5.64073 9.09970 0.133439 -0.183701 -1.615932
5.69546 5.22243 9.42414 1.739354 -2.450371 0.760584
5.52896 6.67061 9.42016 1.570376 3.476211 1.313131
8.26596 5.44466 10.03278 5.984721 10.054014 -0.264106
5.09813 5.90298 9.18038 -3.995784 0.271874 -2.446047
8.93087 3.41475 10.31603 1.050509 -4.797061 -3.820448
6.64233 4.35606 10.09350 -11.889351 -5.251633 -3.778370
7.80339 4.30882 10.75758 5.019440 -1.131703 6.997546
-----------------------------------------------------------------------------------
total drift: -0.000129 -0.000309 0.005471
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.6833964680 eV
energy without entropy= -451.6837297830 energy(sigma->0) = -451.68350757
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.204 7.798
2 0.377 0.218 7.204 7.798
3 0.376 0.218 7.204 7.798
4 0.376 0.218 7.204 7.798
5 0.376 0.217 7.205 7.799
6 0.377 0.217 7.206 7.800
7 0.377 0.217 7.205 7.799
8 0.376 0.218 7.205 7.798
9 0.377 0.218 7.204 7.798
10 0.377 0.218 7.204 7.798
11 0.377 0.218 7.203 7.798
12 0.378 0.217 7.204 7.799
13 0.377 0.218 7.204 7.798
14 0.377 0.218 7.204 7.798
15 0.377 0.218 7.203 7.798
16 0.376 0.218 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.197 7.842
19 0.367 0.277 7.200 7.843
20 0.366 0.276 7.201 7.843
21 0.367 0.277 7.199 7.843
22 0.367 0.276 7.199 7.842
23 0.367 0.277 7.199 7.843
24 0.367 0.277 7.197 7.842
25 0.366 0.276 7.201 7.842
26 0.366 0.276 7.199 7.840
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.199 7.841
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.198 7.843
31 0.367 0.276 7.199 7.842
32 0.367 0.277 7.201 7.844
33 0.364 0.272 7.196 7.832
34 0.365 0.271 7.199 7.835
35 0.365 0.272 7.198 7.835
36 0.365 0.273 7.197 7.835
37 0.365 0.272 7.197 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.197 7.834
40 0.365 0.273 7.197 7.835
41 0.365 0.272 7.200 7.837
42 0.365 0.272 7.198 7.834
43 0.364 0.271 7.197 7.832
44 0.365 0.272 7.200 7.838
45 0.365 0.271 7.201 7.837
46 0.366 0.273 7.198 7.836
47 0.366 0.274 7.190 7.830
48 0.366 0.273 7.199 7.837
49 0.367 0.209 7.219 7.795
50 0.375 0.214 7.203 7.792
51 0.371 0.208 7.216 7.796
52 0.376 0.218 7.202 7.795
53 0.357 0.235 7.173 7.765
54 0.375 0.214 7.208 7.797
55 0.374 0.211 7.210 7.795
56 0.376 0.215 7.201 7.793
57 0.376 0.215 7.200 7.792
58 0.376 0.214 7.202 7.792
59 0.375 0.214 7.202 7.792
60 0.378 0.223 7.203 7.804
61 0.376 0.216 7.200 7.792
62 0.381 0.220 7.217 7.819
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.200 7.793
65 0.877 0.352 0.163 1.392
66 1.155 0.710 0.371 2.237
67 1.247 0.941 0.437 2.626
68 1.264 0.749 0.421 2.434
69 0.144 0.676 0.000 0.820
70 0.147 0.652 0.000 0.799
71 0.153 0.631 0.000 0.784
72 0.150 0.663 0.000 0.813
73 0.494 0.734 0.181 1.409
--------------------------------------------------
tot 29.35 21.83 462.45 513.63
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): 5800.967
User time (sec): 4443.536
System time (sec): 1357.431
Elapsed time (sec): 5803.110
Maximum memory used (kb): 217548.
Average memory used (kb): N/A
Minor page faults: 430396
Major page faults: 6
Voluntary context switches: 3179