iterations/neb0_image05_iter4_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 17:17:15
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 16 2.77 6 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 28 2.77 26 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
44 2.77 7 2.77 5 2.77 1 2.77
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 18 2.77
26 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 2.76 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 22 2.77
31 2.77 11 2.77 15 2.77 2 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 8 2.77 6 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 47 2.77
12 2.77 3 2.77 4 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
33 2.77 15 2.77 14 2.77 13 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- 47 2.76 43 2.76 33 2.77 40 2.78 27 2.78 35 2.78 36 2.78 20 2.78
28 2.78 55 2.79 51 2.80 53 2.81
35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.77 36 2.77 39 2.77 44 2.77 46 2.77 34 2.78
33 2.78 51 2.79 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.76 20 2.76 35 2.77 17 2.77 44 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.77 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.574 0.826 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 40 2.77 41 2.77 36 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.324 0.077 0.158- 23 2.76 21 2.76 22 2.77 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.824 0.827 0.158- 17 2.76 28 2.77 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 18 2.76 42 2.76 36 2.77 19 2.77 44 2.77 38 2.77 45 2.77
43 2.78 62 2.80 64 2.81 60 2.82
42 0.574 0.327 0.159- 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 46 2.77
41 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 24 2.77 44 2.77 45 2.77 39 2.77 35 2.77
47 2.78 57 2.80 63 2.80 59 2.81
47 0.075 0.826 0.159- 34 2.76 43 2.76 45 2.77 28 2.77 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 29 2.76 44 2.76 46 2.77 37 2.77 42 2.77 40 2.78
47 2.78 54 2.80 52 2.81 59 2.81
49 0.410 0.407 0.238- 52 2.76 60 2.77 50 2.78 62 2.79 51 2.80 42 2.80 53 2.81 33 2.81
43 2.82
50 0.409 0.158 0.238- 56 2.76 61 2.76 57 2.77 51 2.77 52 2.77 49 2.78 39 2.80 37 2.80
33 2.81
51 0.158 0.407 0.238- 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 2.75 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 0.658 0.909 0.238- 50 2.76 55 2.76 61 2.76 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.158 0.158 0.238- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.77 58 2.77 46 2.80 39 2.80
35 2.81
58 0.908 0.409 0.238- 60 2.75 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 2.43 58 2.75 59 2.76 49 2.77 64 2.77 62 2.77 52 2.78 44 2.81
42 2.81 41 2.82
61 0.408 0.909 0.238- 62 2.75 63 2.76 50 2.76 56 2.76 57 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.30 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- 55 2.75 62 2.75 60 2.77 56 2.77 61 2.77 58 2.77 41 2.81 36 2.81
38 2.81
65 0.627 0.336 0.314- 71 1.21 60 2.43
66 0.463 0.587 0.313- 69 0.95 62 2.30
67 0.243 0.543 0.324- 70 0.96 72 1.41 68 1.48 53 2.75
68 0.151 0.695 0.324- 70 0.93 67 1.48 53 2.51
69 0.462 0.570 0.345- 66 0.95
70 0.151 0.614 0.316- 68 0.93 67 0.96
71 0.629 0.354 0.355- 65 1.21
72 0.369 0.452 0.347- 67 1.41
73 0.481 0.448 0.371-
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)
0.657648670 0.660570900 0.002722300
0.407647510 0.910576450 0.002722320
0.407655460 0.660569950 0.002728690
0.157648180 0.910580790 0.002728140
0.907643770 0.410564060 0.002721480
0.907646860 0.160579420 0.002719570
0.657660940 0.410567020 0.002722640
0.157643830 0.160570080 0.002719450
0.907643210 0.910579100 0.002727610
0.907641480 0.660568970 0.002727640
0.657643490 0.910570050 0.002727260
0.157648270 0.660573870 0.002722670
0.657653870 0.160569420 0.002721820
0.407658910 0.410565850 0.002728850
0.407646180 0.160567250 0.002727850
0.157645620 0.410561280 0.002727620
0.740980850 0.743900900 0.080717110
0.740987700 0.493889700 0.080715860
0.490969890 0.743919110 0.080713340
0.991011170 0.493910440 0.080720390
0.490981760 0.993893740 0.080719870
0.241001490 0.243908600 0.080721010
0.240991720 0.993894870 0.080709190
0.990988850 0.243895680 0.080710230
0.490933120 0.493914070 0.080732650
0.240974440 0.743856180 0.080736700
0.240968250 0.493916040 0.080741910
0.991023190 0.743858820 0.080732710
0.740972010 0.243903470 0.080718600
0.740979530 0.993884900 0.080716760
0.490959450 0.243906910 0.080723120
0.991008760 0.993848590 0.080726730
0.324990230 0.326748010 0.158856430
0.074994530 0.576738410 0.158980590
0.074573930 0.326526250 0.158265700
0.824605930 0.575999260 0.158230420
0.574657840 0.076650920 0.158380440
0.574494160 0.826263740 0.158380690
0.324375230 0.076550690 0.158319770
0.824291680 0.826635310 0.158337370
0.574585870 0.576167180 0.158352150
0.574147640 0.327061710 0.158541790
0.324033250 0.576609050 0.159202140
0.824585380 0.326168540 0.158407580
0.324476760 0.826419240 0.158342040
0.074206310 0.076493890 0.158257920
0.074912280 0.825730910 0.158860030
0.824535720 0.076895870 0.158203360
0.410472590 0.407259160 0.238421800
0.408663420 0.157594580 0.237612590
0.157813530 0.407125750 0.237513740
0.658641640 0.158169290 0.237734600
0.156795380 0.660076430 0.238787970
0.906142810 0.910784670 0.237337360
0.905590230 0.659432800 0.237207490
0.657520990 0.909056720 0.237701200
0.158221380 0.158308530 0.237598610
0.907864510 0.408511600 0.237630220
0.908382740 0.158844440 0.237832250
0.659357630 0.408584080 0.238125530
0.408311730 0.908734270 0.237714820
0.410222870 0.659374480 0.237902690
0.158661710 0.910083680 0.237575960
0.658228900 0.658764540 0.237818200
0.626764090 0.336015290 0.313947850
0.462565810 0.587124790 0.313053580
0.242821000 0.542573470 0.324474130
0.150928280 0.695377670 0.324397290
0.461834030 0.570365210 0.345224950
0.151176330 0.614108860 0.315685850
0.628551380 0.354315710 0.354820200
0.368635580 0.452339780 0.347205240
0.481420470 0.448298180 0.371386740
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)
0.65764867 0.66057090 0.00272230
0.40764751 0.91057645 0.00272232
0.40765546 0.66056995 0.00272869
0.15764818 0.91058079 0.00272814
0.90764377 0.41056406 0.00272148
0.90764686 0.16057942 0.00271957
0.65766094 0.41056702 0.00272264
0.15764383 0.16057008 0.00271945
0.90764321 0.91057910 0.00272761
0.90764148 0.66056897 0.00272764
0.65764349 0.91057005 0.00272726
0.15764827 0.66057387 0.00272267
0.65765387 0.16056942 0.00272182
0.40765891 0.41056585 0.00272885
0.40764618 0.16056725 0.00272785
0.15764562 0.41056128 0.00272762
0.74098085 0.74390090 0.08071711
0.74098770 0.49388970 0.08071586
0.49096989 0.74391911 0.08071334
0.99101117 0.49391044 0.08072039
0.49098176 0.99389374 0.08071987
0.24100149 0.24390860 0.08072101
0.24099172 0.99389487 0.08070919
0.99098885 0.24389568 0.08071023
0.49093312 0.49391407 0.08073265
0.24097444 0.74385618 0.08073670
0.24096825 0.49391604 0.08074191
0.99102319 0.74385882 0.08073271
0.74097201 0.24390347 0.08071860
0.74097953 0.99388490 0.08071676
0.49095945 0.24390691 0.08072312
0.99100876 0.99384859 0.08072673
0.32499023 0.32674801 0.15885643
0.07499453 0.57673841 0.15898059
0.07457393 0.32652625 0.15826570
0.82460593 0.57599926 0.15823042
0.57465784 0.07665092 0.15838044
0.57449416 0.82626374 0.15838069
0.32437523 0.07655069 0.15831977
0.82429168 0.82663531 0.15833737
0.57458587 0.57616718 0.15835215
0.57414764 0.32706171 0.15854179
0.32403325 0.57660905 0.15920214
0.82458538 0.32616854 0.15840758
0.32447676 0.82641924 0.15834204
0.07420631 0.07649389 0.15825792
0.07491228 0.82573091 0.15886003
0.82453572 0.07689587 0.15820336
0.41047259 0.40725916 0.23842180
0.40866342 0.15759458 0.23761259
0.15781353 0.40712575 0.23751374
0.65864164 0.15816929 0.23773460
0.15679538 0.66007643 0.23878797
0.90614281 0.91078467 0.23733736
0.90559023 0.65943280 0.23720749
0.65752099 0.90905672 0.23770120
0.15822138 0.15830853 0.23759861
0.90786451 0.40851160 0.23763022
0.90838274 0.15884444 0.23783225
0.65935763 0.40858408 0.23812553
0.40831173 0.90873427 0.23771482
0.41022287 0.65937448 0.23790269
0.15866171 0.91008368 0.23757596
0.65822890 0.65876454 0.23781820
0.62676409 0.33601529 0.31394785
0.46256581 0.58712479 0.31305358
0.24282100 0.54257347 0.32447413
0.15092828 0.69537767 0.32439729
0.46183403 0.57036521 0.34522495
0.15117633 0.61410886 0.31568585
0.62855138 0.35431571 0.35482020
0.36863558 0.45233978 0.34720524
0.48142047 0.44829818 0.37138674
position of ions in cartesian coordinates (Angst):
10.95312481 6.34249524 0.07908938
9.56728028 8.74293252 0.07908997
8.18147024 6.34248612 0.07927503
6.79558718 8.74297419 0.07925905
12.33889500 3.94204558 0.07906556
10.95315225 1.54180907 0.07901007
9.56737718 3.94207400 0.07909926
2.63789311 1.54171940 0.07900659
15.11069648 8.74295796 0.07924365
13.72475899 6.34247671 0.07924452
12.33892483 8.74287107 0.07923348
5.40968766 6.34252376 0.07910013
8.18144994 1.54171306 0.07907544
6.79562360 3.94206277 0.07927968
5.40962807 1.54169222 0.07925063
4.02372633 3.94201889 0.07924394
12.33895580 7.14259123 2.34502684
10.95310750 4.74209971 2.34499052
9.56721064 7.14276608 2.34491731
13.72520727 4.74229885 2.34512213
10.95306376 9.54290648 2.34510702
4.02405382 2.34189719 2.34514014
8.18145586 9.54291732 2.34479674
12.33901583 2.34177314 2.34482696
8.18091288 4.74233370 2.34547831
6.79518765 7.14216185 2.34559597
5.40958869 4.74235261 2.34574734
15.11091654 7.14218720 2.34548006
9.56714772 2.34184794 2.34507013
13.72471462 9.54282160 2.34501667
6.79530295 2.34188096 2.34520144
16.49656200 9.54247297 2.34530632
5.41444446 3.13728276 4.61516265
4.02857648 5.53757458 4.61876980
2.63687508 3.13515353 4.59800052
12.33534444 5.53047760 4.59697555
6.79608350 0.73596656 4.60133400
10.94970896 7.93340100 4.60134126
4.02067002 0.73500420 4.59957139
13.72124845 7.93696865 4.60008271
9.56432830 5.53208989 4.60051210
8.17856632 3.14029477 4.60602160
6.78892636 5.53633252 4.62520636
10.95019284 3.13171896 4.60212248
8.17865346 7.93489404 4.60021838
1.24675777 0.73445883 4.59777450
5.40794172 7.92828502 4.61526724
9.56781203 0.73831846 4.59618940
6.80848812 3.91031347 6.92672867
5.40442726 1.51315003 6.90321916
4.00654325 3.90903252 6.90034733
8.17909625 1.51866812 6.90676385
5.39747422 6.33774757 6.93736679
15.09520127 8.74493175 6.89522307
13.69571869 6.33156774 6.89145003
12.32917761 8.72834078 6.90579350
2.63175956 1.52000504 6.90281301
12.32996462 3.92233881 6.90373136
10.95169310 1.52515060 6.90960082
9.57519589 3.92303473 6.91812131
9.56443239 8.72524476 6.90618919
8.20330782 6.33100777 6.91164727
6.80406838 8.73820117 6.90215497
10.94954430 6.32515141 6.90919263
8.81155326 3.22626289 9.12094268
8.38311623 5.63729978 9.09496198
5.69985991 5.20953868 9.42675652
5.52811689 6.67669370 9.42452413
8.28209719 5.47638207 10.02961792
5.08035752 5.89638830 9.17143578
8.93281620 3.40197503 10.30838309
6.59454754 4.34315666 10.08715012
7.82257775 4.30435109 10.78968105
--------------------------------------------------------------------------------------------------------
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 4527 (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) : 0.4255924E+04 (-0.2541096E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000120 electrons x Angstroem
Tr[quadrupol] -14281.773318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009184 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64319958
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408794.40694575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.55850048
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00202948
eigenvalues EBANDS = 2468.82952593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4255.92403015 eV
energy without entropy = 4255.92200066 energy(sigma->0) = 4255.92335365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4355462E+04 (-0.3950723E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000120 electrons x Angstroem
Tr[quadrupol] -14281.773318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009184 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64319958
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408794.40694575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.55850048
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00047407
eigenvalues EBANDS = -1886.63076633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.53781752 eV
energy without entropy = -99.53829159 energy(sigma->0) = -99.53797554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3255085E+03 (-0.3047524E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000120 electrons x Angstroem
Tr[quadrupol] -14281.773318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009184 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64319958
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408794.40694575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.55850048
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01069503
eigenvalues EBANDS = -2212.14946741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.04629765 eV
energy without entropy = -425.05699268 energy(sigma->0) = -425.04986266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8467435E+01 (-0.8378987E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000120 electrons x Angstroem
Tr[quadrupol] -14281.773318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009184 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64319958
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408794.40694575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.55850048
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01487871
eigenvalues EBANDS = -2220.62108653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51373308 eV
energy without entropy = -433.52861180 energy(sigma->0) = -433.51869265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11632
total energy-change (2. order) :-0.3008390E+00 (-0.3001191E+00)
number of electron 674.0000006 magnetization 69.7992336
augmentation part 188.7421730 magnetization 54.5086622
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000120 electrons x Angstroem
Tr[quadrupol] -14281.773318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10505E+02 rms(broyden)= 0.10505E+02
rms(prec ) = 0.10570E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64319958
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408794.40694575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.55850048
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01478359
eigenvalues EBANDS = -2220.92183045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.81457212 eV
energy without entropy = -433.82935572 energy(sigma->0) = -433.81949999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.5527022E+02 (-0.1130891E+02)
number of electron 674.0000007 magnetization 66.4689341
augmentation part 198.8051934 magnetization 49.2472220
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.313015 electrons x Angstroem
Tr[quadrupol] -14273.549076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002866 eV
added-field ion interaction 18.318024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72261E+01 rms(broyden)= 0.72258E+01
rms(prec ) = 0.75578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0432
1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.96754103
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408063.89353783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.80335510
PAW double counting = 52543.32188069 -50835.24777385
entropy T*S EENTRO = -0.00188253
eigenvalues EBANDS = -2830.93973329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.54435396 eV
energy without entropy = -378.54247142 energy(sigma->0) = -378.54372644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10975
total energy-change (2. order) :-0.3453383E+03 (-0.3828003E+02)
number of electron 674.0000007 magnetization 64.6046142
augmentation part 184.0350969 magnetization 48.4986088
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -5.406727 electrons x Angstroem
Tr[quadrupol] -14280.355865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.855209 eV
added-field ion interaction -235.750235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13757E+02 rms(broyden)= 0.13757E+02
rms(prec ) = 0.17946E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7405
1.2709 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.04693928
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408787.06208082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.45439967
PAW double counting = 58016.36373376 -56351.97016938
entropy T*S EENTRO = 0.00073912
eigenvalues EBANDS = -2144.16200441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -723.88264606 eV
energy without entropy = -723.88338518 energy(sigma->0) = -723.88289243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.1962304E+03 (-0.1357477E+02)
number of electron 674.0000006 magnetization 62.5145082
augmentation part 198.0972306 magnetization 49.0472551
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 4.015230 electrons x Angstroem
Tr[quadrupol] -14282.239143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.471655 eV
added-field ion interaction 139.136790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97219E+01 rms(broyden)= 0.97210E+01
rms(prec ) = 0.11349E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
1.5439 0.3623 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1492.31751876
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408374.61980179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.35827500
PAW double counting = 60553.81941690 -58917.92404351
entropy T*S EENTRO = 0.00127345
eigenvalues EBANDS = -2708.05069395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527.65225841 eV
energy without entropy = -527.65353186 energy(sigma->0) = -527.65268289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10101
total energy-change (2. order) : 0.1273695E+03 (-0.5912704E+01)
number of electron 674.0000007 magnetization 60.4690346
augmentation part 201.6412357 magnetization 47.9496919
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.679314 electrons x Angstroem
Tr[quadrupol] -14263.170150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013500 eV
added-field ion interaction 33.673840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49974E+01 rms(broyden)= 0.49964E+01
rms(prec ) = 0.61626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
1.7431 0.5118 0.5118 0.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.31272313
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -407881.18897947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.88981201
PAW double counting = 62717.49450195 -61102.63463284
entropy T*S EENTRO = 0.00456401
eigenvalues EBANDS = -2950.60650000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.28271449 eV
energy without entropy = -400.28727849 energy(sigma->0) = -400.28423582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10309
total energy-change (2. order) : 0.5884011E+01 (-0.4641450E+01)
number of electron 674.0000007 magnetization 59.2038686
augmentation part 200.8261015 magnetization 43.7507010
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.408507 electrons x Angstroem
Tr[quadrupol] -14276.483598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058039 eV
added-field ion interaction -57.212871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45713E+01 rms(broyden)= 0.45712E+01
rms(prec ) = 0.62884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6813
1.8804 0.6393 0.1353 0.3947 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.38147324
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408267.35879104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66208209
PAW double counting = 62908.47611539 -61283.28135387
entropy T*S EENTRO = -0.02500590
eigenvalues EBANDS = -2478.69902058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.39870394 eV
energy without entropy = -394.37369804 energy(sigma->0) = -394.39036864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.1541221E+02 (-0.1983333E+01)
number of electron 674.0000006 magnetization 57.1150762
augmentation part 200.2458302 magnetization 39.9953751
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.211329 electrons x Angstroem
Tr[quadrupol] -14290.533654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001307 eV
added-field ion interaction -4.170404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37402E+01 rms(broyden)= 0.37399E+01
rms(prec ) = 0.47374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
2.0909 0.7973 0.4126 0.4126 0.1432 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48067295
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408555.59226866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.40993279
PAW double counting = 63227.73202850 -61602.09564371
entropy T*S EENTRO = 0.00199431
eigenvalues EBANDS = -2231.36900474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.98649182 eV
energy without entropy = -378.98848613 energy(sigma->0) = -378.98715659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9901
total energy-change (2. order) : 0.3682089E+01 (-0.4568300E+00)
number of electron 674.0000007 magnetization 56.3520245
augmentation part 200.5662744 magnetization 40.5157442
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.318628 electrons x Angstroem
Tr[quadrupol] -14285.157267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002970 eV
added-field ion interaction 8.189181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25437E+01 rms(broyden)= 0.25437E+01
rms(prec ) = 0.31955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
2.0683 0.6293 0.6293 0.4171 0.4171 0.1402 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.83859448
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408431.00301187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60796335
PAW double counting = 63940.80324485 -62323.27107541
entropy T*S EENTRO = -0.00682929
eigenvalues EBANDS = -2353.71908554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.30440271 eV
energy without entropy = -375.29757342 energy(sigma->0) = -375.30212628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) : 0.1906331E+01 (-0.2232484E+00)
number of electron 674.0000007 magnetization 55.5050468
augmentation part 200.9683463 magnetization 39.4800456
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.552944 electrons x Angstroem
Tr[quadrupol] -14281.172404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008945 eV
added-field ion interaction 12.561654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19480E+01 rms(broyden)= 0.19480E+01
rms(prec ) = 0.23983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
2.0559 0.6633 0.6633 0.4396 0.4396 0.1413 0.2427 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.20509268
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408326.66558568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64559582
PAW double counting = 63839.25922271 -62221.74803554
entropy T*S EENTRO = -0.00110841
eigenvalues EBANDS = -2460.53904995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.39807164 eV
energy without entropy = -373.39696324 energy(sigma->0) = -373.39770218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) :-0.9857782E+00 (-0.1216584E+00)
number of electron 674.0000007 magnetization 53.8038573
augmentation part 201.1488707 magnetization 37.9650053
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.676984 electrons x Angstroem
Tr[quadrupol] -14277.589859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013408 eV
added-field ion interaction 15.379556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12064E+01 rms(broyden)= 0.12063E+01
rms(prec ) = 0.13153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
2.0476 0.8283 0.8283 0.4978 0.3891 0.3891 0.1408 0.2356 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.01853124
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408245.31450196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49509106
PAW double counting = 63747.64848432 -62129.88459576
entropy T*S EENTRO = -0.01553919
eigenvalues EBANDS = -2543.77711625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.38384980 eV
energy without entropy = -374.36831061 energy(sigma->0) = -374.37867007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.5393007E+01 (-0.1223403E+00)
number of electron 674.0000007 magnetization 51.7296989
augmentation part 201.2640062 magnetization 36.1233673
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.773350 electrons x Angstroem
Tr[quadrupol] -14274.073714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017497 eV
added-field ion interaction 17.568780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12740E+01 rms(broyden)= 0.12740E+01
rms(prec ) = 0.14267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6240
1.9907 0.9714 0.9714 0.4694 0.4694 0.4149 0.4149 0.1408 0.1987 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.20366621
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408179.35399442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.61258508
PAW double counting = 63707.52165580 -62089.89509261
entropy T*S EENTRO = -0.00185636
eigenvalues EBANDS = -2613.30961735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.77685692 eV
energy without entropy = -379.77500056 energy(sigma->0) = -379.77623813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10535
total energy-change (2. order) :-0.3929353E+01 (-0.1000415E+00)
number of electron 674.0000007 magnetization 49.5375416
augmentation part 201.0650964 magnetization 34.2043191
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.826012 electrons x Angstroem
Tr[quadrupol] -14274.705244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019961 eV
added-field ion interaction 45.874727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13125E+01 rms(broyden)= 0.13125E+01
rms(prec ) = 0.15730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
1.7768 1.1070 1.1070 0.6808 0.6808 0.4123 0.4123 0.2876 0.1408 0.2097
0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.50714941
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408189.65889336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.39715785
PAW double counting = 63661.78824454 -62043.36939571
entropy T*S EENTRO = -0.01662053
eigenvalues EBANDS = -2633.79964883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70620990 eV
energy without entropy = -383.68958937 energy(sigma->0) = -383.70066972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.3032013E+01 (-0.1095503E+00)
number of electron 674.0000007 magnetization 47.2048062
augmentation part 200.7314469 magnetization 32.4785439
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.777133 electrons x Angstroem
Tr[quadrupol] -14276.653746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017668 eV
added-field ion interaction 52.434793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10329E+01 rms(broyden)= 0.10329E+01
rms(prec ) = 0.11835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
1.7919 1.7919 0.8662 0.7144 0.7144 0.5011 0.3935 0.3935 0.1408 0.2294
0.2059 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.06950757
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408239.51789554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47733671
PAW double counting = 63578.72263398 -61958.67675053
entropy T*S EENTRO = -0.00960252
eigenvalues EBANDS = -2593.24924954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.73822314 eV
energy without entropy = -386.72862062 energy(sigma->0) = -386.73502230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) :-0.3039851E+01 (-0.7444755E-01)
number of electron 674.0000007 magnetization 43.6262873
augmentation part 200.5751064 magnetization 29.4108659
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.766686 electrons x Angstroem
Tr[quadrupol] -14278.240626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017196 eV
added-field ion interaction 56.304977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69958E+00 rms(broyden)= 0.69956E+00
rms(prec ) = 0.73667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
1.9964 1.9964 0.9546 0.7114 0.7114 0.6523 0.4089 0.4089 0.3345 0.1408
0.2400 0.2017 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.94016347
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408274.42659904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.20149220
PAW double counting = 63553.66351086 -61933.08854489
entropy T*S EENTRO = -0.01104772
eigenvalues EBANDS = -2563.50284579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.77807418 eV
energy without entropy = -389.76702646 energy(sigma->0) = -389.77439161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11279
total energy-change (2. order) :-0.4091451E+01 (-0.9094549E-01)
number of electron 674.0000007 magnetization 39.6661604
augmentation part 200.5789505 magnetization 26.4480039
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.746264 electrons x Angstroem
Tr[quadrupol] -14278.395684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016293 eV
added-field ion interaction 52.578601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63557E+00 rms(broyden)= 0.63556E+00
rms(prec ) = 0.67498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
2.2468 2.2468 0.7828 0.7828 0.8634 0.8634 0.5207 0.4154 0.4154 0.3123
0.1408 0.2328 0.2024 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.21469156
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408285.07156777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.33341663
PAW double counting = 63575.66935818 -61955.67089298
entropy T*S EENTRO = -0.01208899
eigenvalues EBANDS = -2549.77823881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.86952546 eV
energy without entropy = -393.85743647 energy(sigma->0) = -393.86549579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11785
total energy-change (2. order) :-0.3564792E+01 (-0.1145692E+00)
number of electron 674.0000007 magnetization 36.3135574
augmentation part 200.5294109 magnetization 24.4516101
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.638746 electrons x Angstroem
Tr[quadrupol] -14279.021369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011936 eV
added-field ion interaction 45.003348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70779E+00 rms(broyden)= 0.70777E+00
rms(prec ) = 0.78722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
2.6889 2.2045 0.9652 0.9652 0.7760 0.7760 0.5509 0.4119 0.4119 0.3360
0.1408 0.1868 0.2493 0.2034 0.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.64379506
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408306.31394518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.15369522
PAW double counting = 63548.25060499 -61928.16580324
entropy T*S EENTRO = -0.01142453
eigenvalues EBANDS = -2522.43703695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.43431791 eV
energy without entropy = -397.42289339 energy(sigma->0) = -397.43050974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11635
total energy-change (2. order) :-0.2438782E+01 (-0.8603242E-01)
number of electron 674.0000007 magnetization 32.6078694
augmentation part 200.4373096 magnetization 21.7895006
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.506123 electrons x Angstroem
Tr[quadrupol] -14279.619718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007494 eV
added-field ion interaction 31.129046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67093E+00 rms(broyden)= 0.67092E+00
rms(prec ) = 0.79947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7791
3.3457 2.1715 1.1176 1.1176 0.7090 0.7090 0.5939 0.5939 0.4063 0.4063
0.3193 0.1408 0.2365 0.1874 0.2002 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.77393520
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408331.95397139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.78618273
PAW double counting = 63492.79280344 -61872.17967430
entropy T*S EENTRO = -0.01584408
eigenvalues EBANDS = -2484.52232788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.87309955 eV
energy without entropy = -399.85725547 energy(sigma->0) = -399.86781819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12070
total energy-change (2. order) :-0.2899299E+01 (-0.1016960E+00)
number of electron 674.0000007 magnetization 25.8389877
augmentation part 200.2516338 magnetization 16.5159779
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.318832 electrons x Angstroem
Tr[quadrupol] -14281.045508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002974 eV
added-field ion interaction 13.902085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71547E+00 rms(broyden)= 0.71546E+00
rms(prec ) = 0.88399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
4.6316 2.1992 1.3215 1.3215 0.6904 0.6904 0.7154 0.7154 0.4093 0.4093
0.3673 0.3059 0.1408 0.2353 0.1867 0.1989 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.55149442
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408372.27166613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.95411560
PAW double counting = 63426.76321640 -61805.46837179
entropy T*S EENTRO = -0.02423023
eigenvalues EBANDS = -2428.72275328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.77239828 eV
energy without entropy = -402.74816804 energy(sigma->0) = -402.76432153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13320
total energy-change (2. order) :-0.4458402E+01 (-0.2325078E+00)
number of electron 674.0000007 magnetization 21.9436381
augmentation part 200.0593110 magnetization 15.6770707
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.037363 electrons x Angstroem
Tr[quadrupol] -14284.454672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.517660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86822E+00 rms(broyden)= 0.86820E+00
rms(prec ) = 0.10995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
4.9822 2.2522 1.3856 1.3856 0.6915 0.6915 0.7248 0.7248 0.4094 0.4094
0.3776 0.3087 0.1408 0.2366 0.1971 0.1971 0.1836 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.13468200
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408434.20240056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.84536580
PAW double counting = 63311.07667099 -61689.09731707
entropy T*S EENTRO = -0.01641604
eigenvalues EBANDS = -2353.41718208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.23080024 eV
energy without entropy = -407.21438419 energy(sigma->0) = -407.22532822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11832
total energy-change (2. order) :-0.1341262E+01 (-0.6235763E-01)
number of electron 674.0000007 magnetization 19.7465958
augmentation part 199.9851574 magnetization 14.9146652
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.247411 electrons x Angstroem
Tr[quadrupol] -14286.768010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001791 eV
added-field ion interaction -6.358803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82866E+00 rms(broyden)= 0.82865E+00
rms(prec ) = 0.10580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
5.3674 2.2934 1.4395 1.4395 0.6910 0.6910 0.7198 0.7198 0.4092 0.4092
0.3657 0.3657 0.3444 0.1408 0.2962 0.2350 0.1869 0.2003 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.29178952
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408468.14771606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.88684847
PAW double counting = 63235.62330583 -61613.31363214
entropy T*S EENTRO = -0.00698308
eigenvalues EBANDS = -2315.35147154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57206227 eV
energy without entropy = -408.56507919 energy(sigma->0) = -408.56973458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11086
total energy-change (2. order) :-0.7097226E+00 (-0.2014695E-01)
number of electron 674.0000007 magnetization 18.0317493
augmentation part 199.9552217 magnetization 14.0671164
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.337664 electrons x Angstroem
Tr[quadrupol] -14288.224033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003336 eV
added-field ion interaction -5.656045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73219E+00 rms(broyden)= 0.73219E+00
rms(prec ) = 0.90465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8925
5.7782 2.3065 1.4971 1.4971 0.7381 0.7381 0.6613 0.6613 0.6805 0.6805
0.4088 0.4088 0.3522 0.3002 0.1408 0.2348 0.1994 0.1994 0.1865 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.99300248
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408487.94969693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.22409351
PAW double counting = 63194.80545901 -61572.35782346
entropy T*S EENTRO = -0.01306553
eigenvalues EBANDS = -2296.42955073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28178492 eV
energy without entropy = -409.26871939 energy(sigma->0) = -409.27742974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10899
total energy-change (2. order) :-0.8872568E+00 (-0.1080045E-01)
number of electron 674.0000007 magnetization 13.9725475
augmentation part 199.9370553 magnetization 10.7413688
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.394094 electrons x Angstroem
Tr[quadrupol] -14289.361396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004544 eV
added-field ion interaction -5.425452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66324E+00 rms(broyden)= 0.66324E+00
rms(prec ) = 0.79254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
6.9284 2.3414 1.7484 1.7484 0.9196 0.9196 0.7456 0.7456 0.6866 0.6866
0.4088 0.4088 0.3678 0.3090 0.1408 0.2346 0.2346 0.1872 0.2022 0.1967
0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22238750
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408500.48248571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.35408982
PAW double counting = 63167.04247444 -61544.54762040
entropy T*S EENTRO = -0.01234053
eigenvalues EBANDS = -2284.19134353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16904169 eV
energy without entropy = -410.15670115 energy(sigma->0) = -410.16492818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12129
total energy-change (2. order) :-0.1230213E+01 (-0.2838937E-01)
number of electron 674.0000007 magnetization 8.7670362
augmentation part 199.9217605 magnetization 6.7793907
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.479378 electrons x Angstroem
Tr[quadrupol] -14290.550770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006723 eV
added-field ion interaction -29.484077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55403E+00 rms(broyden)= 0.55402E+00
rms(prec ) = 0.63833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
11.4195 2.2119 1.9413 1.9413 1.0435 1.0435 0.7321 0.7321 0.6929 0.6929
0.4943 0.4084 0.4084 0.3706 0.3082 0.1408 0.2562 0.2348 0.1871 0.2015
0.1966 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.16158354
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408521.08137723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11977002
PAW double counting = 63114.99084627 -61492.50169251
entropy T*S EENTRO = 0.00970251
eigenvalues EBANDS = -2239.54388415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39925484 eV
energy without entropy = -411.40895734 energy(sigma->0) = -411.40248900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11912
total energy-change (2. order) :-0.8420805E+00 (-0.2137775E-01)
number of electron 674.0000007 magnetization 8.4943400
augmentation part 199.9738467 magnetization 7.1788311
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.586088 electrons x Angstroem
Tr[quadrupol] -14291.662526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010049 eV
added-field ion interaction -48.287911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49246E+00 rms(broyden)= 0.49246E+00
rms(prec ) = 0.58539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
13.1056 2.0284 1.8566 1.8566 1.1621 1.1621 0.7279 0.7279 0.6959 0.6959
0.6376 0.4086 0.4086 0.3833 0.3833 0.3046 0.1408 0.2473 0.2346 0.1871
0.2017 0.1964 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.35442272
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408533.22192811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.19802292
PAW double counting = 63094.24369806 -61472.13420927
entropy T*S EENTRO = 0.00885624
eigenvalues EBANDS = -2208.13599467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24133538 eV
energy without entropy = -412.25019161 energy(sigma->0) = -412.24428745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.2174710E+00 (-0.7126272E-02)
number of electron 674.0000007 magnetization 8.1087212
augmentation part 199.9826419 magnetization 6.8911909
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.526331 electrons x Angstroem
Tr[quadrupol] -14291.245621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008104 eV
added-field ion interaction -48.075627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43879E+00 rms(broyden)= 0.43879E+00
rms(prec ) = 0.50028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
14.2911 2.0893 2.0893 1.9763 1.1839 1.1839 0.7295 0.7295 0.7444 0.7444
0.5769 0.5769 0.4090 0.4090 0.3778 0.3088 0.1408 0.2633 0.2346 0.2275
0.1871 0.2017 0.1962 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.56865192
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408523.29926213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85182355
PAW double counting = 63156.94887751 -61535.35241579
entropy T*S EENTRO = 0.01065659
eigenvalues EBANDS = -2217.63293471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45880634 eV
energy without entropy = -412.46946293 energy(sigma->0) = -412.46235854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10487
total energy-change (2. order) :-0.4799146E+00 (-0.5768233E-02)
number of electron 674.0000007 magnetization 4.2685803
augmentation part 200.0050833 magnetization 3.0979669
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.488837 electrons x Angstroem
Tr[quadrupol] -14291.211614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006991 eV
added-field ion interaction -46.109457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35356E+00 rms(broyden)= 0.35356E+00
rms(prec ) = 0.38252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
18.4997 2.5025 2.5025 1.9348 1.1489 1.1489 0.9006 0.9006 0.7321 0.7321
0.6039 0.6039 0.4089 0.4089 0.3905 0.3508 0.3055 0.1408 0.2491 0.2350
0.2016 0.1871 0.1965 0.1647 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.53593522
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408510.84749998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18869578
PAW double counting = 63194.69457122 -61573.47709041
entropy T*S EENTRO = 0.00994634
eigenvalues EBANDS = -2231.48907582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93872093 eV
energy without entropy = -412.94866726 energy(sigma->0) = -412.94203637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.5931250E+00 (-0.7642221E-02)
number of electron 674.0000007 magnetization 2.5220205
augmentation part 200.1081068 magnetization 1.9524402
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.561869 electrons x Angstroem
Tr[quadrupol] -14292.073508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009236 eV
added-field ion interaction -49.645296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18806E+00 rms(broyden)= 0.18805E+00
rms(prec ) = 0.20199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
21.0433 2.5510 2.5510 1.8975 1.2161 1.2161 0.9606 0.9606 0.7306 0.7306
0.6046 0.6046 0.4950 0.4086 0.4086 0.3708 0.3158 0.3038 0.1408 0.2477
0.2350 0.2016 0.1871 0.1965 0.1646 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.99785127
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408486.26852489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16878727
PAW double counting = 63194.12383484 -61573.44842344
entropy T*S EENTRO = 0.00155526
eigenvalues EBANDS = -2251.55272300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53184596 eV
energy without entropy = -413.53340123 energy(sigma->0) = -413.53236438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.1601443E+00 (-0.3470381E-02)
number of electron 674.0000007 magnetization 2.2481222
augmentation part 200.1586465 magnetization 2.0338796
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.584566 electrons x Angstroem
Tr[quadrupol] -14292.436454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009997 eV
added-field ion interaction -48.162505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15805E+00 rms(broyden)= 0.15805E+00
rms(prec ) = 0.17845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
21.7004 2.5771 2.5771 1.8415 1.3741 1.3741 0.9339 0.9339 0.7303 0.7303
0.6424 0.6424 0.5999 0.4086 0.4086 0.3682 0.3682 0.3063 0.1408 0.2646
0.2457 0.2351 0.2016 0.1871 0.1965 0.1645 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.47988094
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408473.32843550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84127537
PAW double counting = 63186.17780546 -61565.66031845
entropy T*S EENTRO = 0.00197590
eigenvalues EBANDS = -2265.64997067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69199023 eV
energy without entropy = -413.69396613 energy(sigma->0) = -413.69264886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10483
total energy-change (2. order) :-0.1818925E+00 (-0.2017093E-02)
number of electron 674.0000007 magnetization 2.3695224
augmentation part 200.1892438 magnetization 2.2024443
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.543409 electrons x Angstroem
Tr[quadrupol] -14292.046944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008639 eV
added-field ion interaction -43.150301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17582E+00 rms(broyden)= 0.17581E+00
rms(prec ) = 0.21015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
21.7145 2.6476 2.6476 1.7874 1.4844 1.4844 0.9037 0.9037 0.7315 0.7315
0.6733 0.6733 0.6488 0.4088 0.4088 0.3929 0.3929 0.3301 0.3050 0.1408
0.2479 0.2353 0.2204 0.2017 0.1871 0.1964 0.1646 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.49344351
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408455.82097998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60745605
PAW double counting = 63192.68299112 -61572.24320079
entropy T*S EENTRO = -0.00020362
eigenvalues EBANDS = -2288.03918571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87388270 eV
energy without entropy = -413.87367907 energy(sigma->0) = -413.87381482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10682
total energy-change (2. order) :-0.4432760E-01 (-0.1362742E-02)
number of electron 674.0000007 magnetization 2.5913561
augmentation part 200.2003170 magnetization 2.3879481
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.493131 electrons x Angstroem
Tr[quadrupol] -14291.413629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007114 eV
added-field ion interaction -39.157896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15900E+00 rms(broyden)= 0.15900E+00
rms(prec ) = 0.19504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
21.7499 2.8153 2.8153 1.6654 1.6303 1.6303 0.9642 0.9642 0.7338 0.7338
0.7431 0.7431 0.6004 0.6004 0.4088 0.4088 0.3919 0.3624 0.3060 0.1408
0.2736 0.2471 0.2349 0.2016 0.1965 0.1871 0.1646 0.1760 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.48737285
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408438.12853705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52358280
PAW double counting = 63203.45750827 -61583.07990658
entropy T*S EENTRO = 0.00141724
eigenvalues EBANDS = -2309.62544455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91821030 eV
energy without entropy = -413.91962754 energy(sigma->0) = -413.91868271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.1781154E+00 (-0.2041455E-02)
number of electron 674.0000007 magnetization 2.3041030
augmentation part 200.2141519 magnetization 2.0136229
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.419310 electrons x Angstroem
Tr[quadrupol] -14290.338665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005144 eV
added-field ion interaction -30.793867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11917E+00 rms(broyden)= 0.11917E+00
rms(prec ) = 0.13797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
22.2371 2.7961 2.7961 1.7158 1.7158 1.5596 1.0925 1.0925 0.7337 0.7337
0.7619 0.7619 0.5676 0.5676 0.4087 0.4087 0.4755 0.3733 0.3487 0.3045
0.1408 0.2638 0.2473 0.2351 0.2016 0.1871 0.1965 0.1746 0.1645 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.85337293
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408405.97431260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26062545
PAW double counting = 63220.88899329 -61600.61638962
entropy T*S EENTRO = 0.00033741
eigenvalues EBANDS = -2349.95474924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09632566 eV
energy without entropy = -414.09666307 energy(sigma->0) = -414.09643813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.1868234E+00 (-0.1080695E-02)
number of electron 674.0000007 magnetization 1.7914520
augmentation part 200.2417290 magnetization 1.5317827
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.362599 electrons x Angstroem
Tr[quadrupol] -14289.380925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003846 eV
added-field ion interaction -25.547166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87310E-01 rms(broyden)= 0.87306E-01
rms(prec ) = 0.95810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
22.6825 2.7393 2.7393 1.8302 1.8302 1.4689 1.2400 1.2400 0.7327 0.7327
0.7913 0.7913 0.6128 0.6128 0.5671 0.4087 0.4087 0.3855 0.3699 0.3131
0.3066 0.1408 0.2493 0.2493 0.2350 0.2016 0.1871 0.1965 0.1744 0.1645
0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.10137080
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408376.56230776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97477710
PAW double counting = 63223.55654505 -61603.35201806
entropy T*S EENTRO = 0.00071645
eigenvalues EBANDS = -2384.44802934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28314904 eV
energy without entropy = -414.28386548 energy(sigma->0) = -414.28338785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) :-0.1356842E+00 (-0.6221410E-03)
number of electron 674.0000007 magnetization 1.5920570
augmentation part 200.2716298 magnetization 1.4305469
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.313854 electrons x Angstroem
Tr[quadrupol] -14288.705214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002882 eV
added-field ion interaction -21.176423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81994E-01 rms(broyden)= 0.81992E-01
rms(prec ) = 0.97066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
22.7761 2.9498 2.9498 1.9535 1.9535 1.3391 1.3391 1.3033 0.7318 0.7318
0.8057 0.8057 0.6627 0.6627 0.5612 0.5612 0.4088 0.4088 0.3834 0.3675
0.3070 0.2961 0.1408 0.2481 0.2481 0.2351 0.2016 0.1871 0.1965 0.1744
0.1643 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.47307852
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408354.07577619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75140925
PAW double counting = 63220.00472012 -61599.86729325
entropy T*S EENTRO = 0.00058149
eigenvalues EBANDS = -2411.15134991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41883324 eV
energy without entropy = -414.41941472 energy(sigma->0) = -414.41902706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11993
total energy-change (2. order) :-0.7368394E-01 (-0.1235957E-02)
number of electron 674.0000007 magnetization 1.4911260
augmentation part 200.3044549 magnetization 1.3447404
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.219927 electrons x Angstroem
Tr[quadrupol] -14287.408264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001415 eV
added-field ion interaction -13.526559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75672E-01 rms(broyden)= 0.75667E-01
rms(prec ) = 0.89034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
22.8055 3.1469 3.1469 1.9893 1.9893 1.3828 1.3828 1.1866 0.7323 0.7323
0.8239 0.8239 0.7255 0.7255 0.6081 0.6081 0.4087 0.4087 0.3927 0.3641
0.3122 0.3017 0.1408 0.2510 0.2510 0.2350 0.1871 0.2016 0.1965 0.2189
0.1743 0.1644 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.12440921
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408318.90703729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57350195
PAW double counting = 63230.86330091 -61610.88658493
entropy T*S EENTRO = 0.00053457
eigenvalues EBANDS = -2453.70643832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49251717 eV
energy without entropy = -414.49305174 energy(sigma->0) = -414.49269536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) :-0.3333573E-01 (-0.1132743E-02)
number of electron 674.0000007 magnetization 1.2728402
augmentation part 200.3299741 magnetization 1.1162300
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.122145 electrons x Angstroem
Tr[quadrupol] -14286.035867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction -5.690341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67187E-01 rms(broyden)= 0.67181E-01
rms(prec ) = 0.74171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
22.8894 3.8976 2.8096 1.9931 1.9931 1.4234 1.4234 0.9875 0.9875 0.8676
0.8676 0.7327 0.7327 0.8139 0.6171 0.6171 0.4088 0.4088 0.4260 0.3656
0.3656 0.1408 0.3019 0.2981 0.2351 0.2477 0.2477 0.2016 0.1965 0.1871
0.1643 0.1643 0.1745 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.96160587
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408283.33866542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44382860
PAW double counting = 63244.06141468 -61624.23643995
entropy T*S EENTRO = -0.00021351
eigenvalues EBANDS = -2496.86317990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52585291 eV
energy without entropy = -414.52563940 energy(sigma->0) = -414.52578174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12252
total energy-change (2. order) :-0.4286952E-01 (-0.1322774E-02)
number of electron 674.0000007 magnetization 0.7734865
augmentation part 200.3507244 magnetization 0.6246767
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.008072 electrons x Angstroem
Tr[quadrupol] -14284.146358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.279717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66808E-01 rms(broyden)= 0.66802E-01
rms(prec ) = 0.70485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
23.0864 4.4956 2.5023 2.0725 2.0725 1.6841 1.2963 1.2963 1.2796 0.7325
0.7325 0.8402 0.8402 0.7036 0.6249 0.6249 0.4087 0.4087 0.4880 0.3959
0.3959 0.3290 0.3099 0.1408 0.2887 0.2475 0.2475 0.2351 0.2016 0.1965
0.1871 0.1743 0.1644 0.1643 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37266465
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408240.62647902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29870013
PAW double counting = 63254.12152304 -61634.40564161
entropy T*S EENTRO = -0.00040934
eigenvalues EBANDS = -2544.77487702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56872243 eV
energy without entropy = -414.56831309 energy(sigma->0) = -414.56858599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.8068528E-01 (-0.8212854E-03)
number of electron 674.0000007 magnetization 0.4267769
augmentation part 200.3566357 magnetization 0.3505078
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.060932 electrons x Angstroem
Tr[quadrupol] -14282.578323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 1.747843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64402E-01 rms(broyden)= 0.64400E-01
rms(prec ) = 0.72876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
23.3113 4.8569 2.5602 2.5602 2.1375 2.1375 1.3411 1.3411 1.1203 0.8857
0.8857 0.7323 0.7323 0.6748 0.6748 0.5957 0.5559 0.5559 0.4087 0.4087
0.3854 0.3651 0.1408 0.3113 0.3008 0.2718 0.2351 0.2471 0.2471 0.2016
0.1871 0.1965 0.1743 0.1643 0.1643 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40011736
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408207.10087946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15094410
PAW double counting = 63247.93832399 -61628.16501567
entropy T*S EENTRO = -0.00044983
eigenvalues EBANDS = -2580.31824494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64940771 eV
energy without entropy = -414.64895789 energy(sigma->0) = -414.64925777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10851
total energy-change (2. order) :-0.5885986E-01 (-0.3265794E-03)
number of electron 674.0000007 magnetization 0.3552327
augmentation part 200.3520648 magnetization 0.3350136
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.073664 electrons x Angstroem
Tr[quadrupol] -14281.934784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction 1.893263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52639E-01 rms(broyden)= 0.52638E-01
rms(prec ) = 0.62572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
23.3733 5.3901 2.9770 2.5027 2.1413 2.1413 1.3618 1.3618 1.2167 0.9554
0.9554 0.7323 0.7323 0.7060 0.7060 0.6101 0.5862 0.5862 0.4087 0.4087
0.4153 0.3621 0.3621 0.1408 0.3065 0.2981 0.2600 0.2351 0.2461 0.2461
0.2016 0.1965 0.1871 0.1743 0.1643 0.1643 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.54548706
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408195.22783963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08013003
PAW double counting = 63239.40806531 -61619.52018322
entropy T*S EENTRO = -0.00016016
eigenvalues EBANDS = -2592.43956369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70826757 eV
energy without entropy = -414.70810741 energy(sigma->0) = -414.70821418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.5458729E-01 (-0.1949663E-03)
number of electron 674.0000007 magnetization 0.2639520
augmentation part 200.3453896 magnetization 0.2437907
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.080616 electrons x Angstroem
Tr[quadrupol] -14281.561839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 2.071930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42724E-01 rms(broyden)= 0.42724E-01
rms(prec ) = 0.50535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
23.4746 6.2515 2.4447 2.4447 2.1204 2.1204 1.9301 1.2930 1.2930 1.0003
1.0003 0.7324 0.7324 0.7563 0.7563 0.6047 0.6047 0.5984 0.5984 0.4087
0.4087 0.3958 0.3650 0.3451 0.1408 0.3053 0.2971 0.2351 0.2534 0.2461
0.2461 0.2016 0.1965 0.1871 0.1743 0.1643 0.1643 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.72412343
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408189.89474226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02915833
PAW double counting = 63241.50049892 -61621.57093135
entropy T*S EENTRO = 0.00011811
eigenvalues EBANDS = -2597.99687678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76285486 eV
energy without entropy = -414.76297298 energy(sigma->0) = -414.76289423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11045
total energy-change (2. order) :-0.5558429E-01 (-0.1673208E-03)
number of electron 674.0000007 magnetization 0.1189279
augmentation part 200.3407792 magnetization 0.1087854
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.075141 electrons x Angstroem
Tr[quadrupol] -14281.393440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 1.931240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38000E-01 rms(broyden)= 0.37999E-01
rms(prec ) = 0.44807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
23.5969 7.2501 2.7524 2.7524 2.3977 2.0314 2.0314 1.2596 1.2596 1.0006
1.0006 0.7324 0.7324 0.7596 0.7596 0.7065 0.7065 0.6042 0.6042 0.4087
0.4087 0.4218 0.3651 0.3651 0.1408 0.3110 0.3060 0.2906 0.2351 0.2519
0.2460 0.2460 0.2016 0.1871 0.1965 0.1743 0.1643 0.1643 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58345773
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408188.04943523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97176469
PAW double counting = 63245.00924926 -61625.08475329
entropy T*S EENTRO = 0.00010258
eigenvalues EBANDS = -2599.69462162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81843916 eV
energy without entropy = -414.81854173 energy(sigma->0) = -414.81847335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11946
total energy-change (2. order) :-0.6994345E-01 (-0.3121741E-03)
number of electron 674.0000007 magnetization 0.0940194
augmentation part 200.3323697 magnetization 0.1045927
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.053995 electrons x Angstroem
Tr[quadrupol] -14281.330606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 1.548857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26479E-01 rms(broyden)= 0.26476E-01
rms(prec ) = 0.30855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
23.6582 8.0498 3.0041 3.0041 2.4399 2.0974 2.0974 1.2918 1.2918 1.0457
1.0457 0.7324 0.7324 0.8162 0.8162 0.7552 0.7552 0.5801 0.5801 0.5656
0.4087 0.4087 0.4005 0.3611 0.3611 0.1408 0.3082 0.3002 0.2802 0.2351
0.2506 0.2460 0.2460 0.2016 0.1965 0.1871 0.1743 0.1643 0.1643 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20115445
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408189.61140107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90855098
PAW double counting = 63247.48281802 -61627.55618977
entropy T*S EENTRO = 0.00016062
eigenvalues EBANDS = -2597.75927257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88838261 eV
energy without entropy = -414.88854323 energy(sigma->0) = -414.88843615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11519
total energy-change (2. order) :-0.4973916E-01 (-0.1674772E-03)
number of electron 674.0000007 magnetization 0.0873328
augmentation part 200.3262531 magnetization 0.0949685
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.039268 electrons x Angstroem
Tr[quadrupol] -14281.289693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.243564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19891E-01 rms(broyden)= 0.19889E-01
rms(prec ) = 0.23157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
23.7313 8.9415 3.1375 3.1375 2.4668 2.1411 2.1411 1.2768 1.2768 1.2038
1.2038 0.7324 0.7324 0.8646 0.8646 0.7383 0.7383 0.5915 0.5915 0.6069
0.4087 0.4087 0.4253 0.3807 0.3554 0.3554 0.1408 0.3021 0.3021 0.2743
0.2351 0.2499 0.2460 0.2460 0.2016 0.1965 0.1871 0.1743 0.1643 0.1643
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89590182
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408191.45206003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.87392349
PAW double counting = 63248.12111448 -61628.18798720
entropy T*S EENTRO = 0.00009424
eigenvalues EBANDS = -2595.63490531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93812177 eV
energy without entropy = -414.93821601 energy(sigma->0) = -414.93815318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.4187184E-01 (-0.1248728E-03)
number of electron 674.0000007 magnetization 0.0419746
augmentation part 200.3213732 magnetization 0.0428791
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.026000 electrons x Angstroem
Tr[quadrupol] -14281.276637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.823388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13601E-01 rms(broyden)= 0.13600E-01
rms(prec ) = 0.15528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
23.8329 9.8605 3.3182 3.3182 2.1505 2.1505 2.1201 1.4982 1.4982 1.2265
1.2265 0.8765 0.8765 0.7324 0.7324 0.7345 0.7345 0.6884 0.5927 0.5927
0.5748 0.4087 0.4087 0.4095 0.3629 0.3629 0.1408 0.3130 0.3064 0.2955
0.2656 0.2351 0.2483 0.2463 0.2463 0.2016 0.1965 0.1871 0.1743 0.1643
0.1643 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47575141
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408193.49353431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84974150
PAW double counting = 63246.69486761 -61626.74426941
entropy T*S EENTRO = 0.00005339
eigenvalues EBANDS = -2593.20840053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97999361 eV
energy without entropy = -414.98004700 energy(sigma->0) = -414.98001141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.2892021E-01 (-0.5464869E-04)
number of electron 674.0000007 magnetization 0.0164650
augmentation part 200.3196641 magnetization 0.0216404
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.017641 electrons x Angstroem
Tr[quadrupol] -14281.294157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.611295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96072E-02 rms(broyden)= 0.96067E-02
rms(prec ) = 0.10638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
23.8487 10.4141 3.4211 3.4211 2.1863 2.1863 1.9902 1.9902 1.2452 1.2452
1.2210 0.9100 0.9100 0.7324 0.7324 0.7337 0.7337 0.7477 0.5891 0.5891
0.5965 0.4087 0.4087 0.4618 0.3757 0.3757 0.3576 0.1408 0.3110 0.2997
0.2954 0.2632 0.2351 0.2493 0.2459 0.2459 0.2016 0.1965 0.1871 0.1743
0.1643 0.1643 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26366931
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408194.76630165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83184747
PAW double counting = 63243.20427543 -61623.22675010
entropy T*S EENTRO = 0.00009848
eigenvalues EBANDS = -2591.76154949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00891382 eV
energy without entropy = -415.00901230 energy(sigma->0) = -415.00894664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) :-0.1534048E-01 (-0.2251252E-04)
number of electron 674.0000007 magnetization 0.0085546
augmentation part 200.3188595 magnetization 0.0159790
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.011990 electrons x Angstroem
Tr[quadrupol] -14281.316866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.415490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70214E-02 rms(broyden)= 0.70211E-02
rms(prec ) = 0.78549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
23.8194 10.9122 3.5580 3.5580 2.2491 2.2491 2.0382 2.0382 1.2917 1.2917
1.0794 0.9671 0.9671 0.9315 0.7324 0.7324 0.7366 0.7366 0.7128 0.5875
0.5875 0.5827 0.4087 0.4087 0.4020 0.3667 0.3667 0.1408 0.3251 0.3030
0.3002 0.1871 0.2016 0.1965 0.2738 0.2351 0.2518 0.2474 0.2451 0.2451
0.1743 0.1643 0.1643 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06786941
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408195.54803645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82247477
PAW double counting = 63240.96107052 -61620.96316980
entropy T*S EENTRO = 0.00014764
eigenvalues EBANDS = -2590.81040712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02425430 eV
energy without entropy = -415.02440194 energy(sigma->0) = -415.02430351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9971
total energy-change (2. order) :-0.1198544E-01 (-0.1563181E-04)
number of electron 674.0000007 magnetization 0.0005401
augmentation part 200.3179446 magnetization 0.0065104
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.003266 electrons x Angstroem
Tr[quadrupol] -14281.375993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.113186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57815E-02 rms(broyden)= 0.57812E-02
rms(prec ) = 0.74616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5629
23.8460 11.2868 2.5908 2.5908 2.2818 2.1064 2.1064 1.3897 1.3897 0.9207
0.9207 0.9580 0.7572 0.7572 0.6766 0.6081 0.6081 0.5988 0.5250 0.4426
0.4426 0.4018 0.1224 0.3554 0.3554 0.3215 0.3065 0.3003 0.1743 0.1639
0.1651 0.1665 0.1949 0.1949 0.2723 0.2312 0.2430 0.2467 0.2467 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76556840
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408197.16886503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81836828
PAW double counting = 63239.52980566 -61619.51190923
entropy T*S EENTRO = 0.00019421
eigenvalues EBANDS = -2588.91519874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03623974 eV
energy without entropy = -415.03643395 energy(sigma->0) = -415.03630447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.6970715E-02 (-0.1562359E-04)
number of electron 674.0000007 magnetization 0.0226360
augmentation part 200.3144434 magnetization 0.0281502
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.011151 electrons x Angstroem
Tr[quadrupol] -14281.487622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.752413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58920E-02 rms(broyden)= 0.58910E-02
rms(prec ) = 0.85438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
23.7664 11.6556 2.6146 2.6146 2.3818 2.1331 2.1331 1.3595 1.3595 1.3963
0.8652 0.8652 0.7672 0.7672 0.7032 0.7032 0.6095 0.6095 0.5764 0.4412
0.4412 0.1218 0.4030 0.3605 0.3605 0.3419 0.1743 0.1639 0.1651 0.1665
0.1949 0.1949 0.3165 0.3036 0.2990 0.2708 0.2311 0.2421 0.2455 0.2477
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89996624
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408200.99522730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82590413
PAW double counting = 63237.98418150 -61617.94007876
entropy T*S EENTRO = 0.00026420
eigenvalues EBANDS = -2584.26401719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04321045 eV
energy without entropy = -415.04347466 energy(sigma->0) = -415.04329852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) :-0.5067968E-02 (-0.6484016E-05)
number of electron 674.0000007 magnetization 0.0197752
augmentation part 200.3134835 magnetization 0.0184021
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.018088 electrons x Angstroem
Tr[quadrupol] -14281.522494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.382332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55740E-02 rms(broyden)= 0.55738E-02
rms(prec ) = 0.81783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
23.7813 11.8027 2.6328 2.5120 2.5120 2.1177 2.1177 1.7280 1.3593 1.3593
0.8797 0.8797 0.7624 0.7624 0.7417 0.7417 0.6088 0.6088 0.6039 0.5492
0.4361 0.4361 0.4024 0.1258 0.3648 0.3497 0.3373 0.1743 0.1640 0.1652
0.1666 0.1948 0.1948 0.3113 0.3070 0.2980 0.2697 0.2310 0.2413 0.2463
0.2463 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.27004132
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408202.63621660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82709492
PAW double counting = 63238.92373543 -61618.88187249
entropy T*S EENTRO = 0.00026318
eigenvalues EBANDS = -2581.99712091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04827842 eV
energy without entropy = -415.04854160 energy(sigma->0) = -415.04836615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7837
total energy-change (2. order) :-0.1298320E-02 (-0.2791549E-05)
number of electron 674.0000007 magnetization 0.0123763
augmentation part 200.3133853 magnetization 0.0108144
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.022424 electrons x Angstroem
Tr[quadrupol] -14281.566263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.713724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35358E-02 rms(broyden)= 0.35356E-02
rms(prec ) = 0.50928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
23.8020 11.8178 3.0107 2.1231 2.1231 2.2861 2.2861 1.9953 1.3638 1.3638
0.8778 0.8778 0.8644 0.7633 0.7633 0.7069 0.7069 0.6079 0.6079 0.5742
0.4471 0.4471 0.3989 0.3989 0.1265 0.3477 0.3477 0.1743 0.1640 0.1667
0.1654 0.1947 0.1947 0.3153 0.3118 0.2993 0.2815 0.2698 0.2312 0.2501
0.2461 0.2461 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93864423
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408203.83428372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82828240
PAW double counting = 63239.05570849 -61619.01619826
entropy T*S EENTRO = 0.00025978
eigenvalues EBANDS = -2580.46778639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04957674 eV
energy without entropy = -415.04983652 energy(sigma->0) = -415.04966333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6886
total energy-change (2. order) :-0.5288023E-03 (-0.1371996E-05)
number of electron 674.0000007 magnetization 0.0096508
augmentation part 200.3136434 magnetization 0.0093424
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.025768 electrons x Angstroem
Tr[quadrupol] -14281.613699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.892357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16608E-02 rms(broyden)= 0.16604E-02
rms(prec ) = 0.22090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
23.8020 11.7712 2.9843 2.5698 2.1120 2.1120 1.9852 1.9852 1.3629 1.3629
0.9603 0.9603 0.8099 0.8099 0.7951 0.7951 0.8256 0.6057 0.6057 0.5867
0.5867 0.4899 0.1189 0.3963 0.3963 0.3594 0.3594 0.1743 0.1641 0.1666
0.1654 0.1949 0.1949 0.3140 0.3140 0.3031 0.3031 0.2880 0.2687 0.2314
0.2503 0.2459 0.2459 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76000723
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408204.86800031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82905006
PAW double counting = 63238.88027877 -61618.84299087
entropy T*S EENTRO = 0.00025070
eigenvalues EBANDS = -2579.25449786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05010554 eV
energy without entropy = -415.05035624 energy(sigma->0) = -415.05018911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6437
total energy-change (2. order) :-0.1478079E-03 (-0.7137574E-06)
number of electron 674.0000007 magnetization 0.0066676
augmentation part 200.3137976 magnetization 0.0067564
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.028326 electrons x Angstroem
Tr[quadrupol] -14281.654190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.995707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12139E-02 rms(broyden)= 0.12136E-02
rms(prec ) = 0.14604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
19.3625 10.7768 2.6425 1.8919 1.8919 1.7013 1.7013 1.4776 1.4776 1.4160
0.8530 0.8530 0.7266 0.7266 0.6769 0.6347 0.6347 0.6118 0.5751 0.1130
0.4289 0.4047 0.4047 0.3672 0.3425 0.1738 0.1641 0.1653 0.1662 0.1953
0.3183 0.3123 0.2995 0.2168 0.2804 0.2691 0.2401 0.2482 0.2482 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65665240
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408205.70822974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82997800
PAW double counting = 63238.61769903 -61618.58136870
entropy T*S EENTRO = 0.00024921
eigenvalues EBANDS = -2578.31103028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05025335 eV
energy without entropy = -415.05050256 energy(sigma->0) = -415.05033642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6586
total energy-change (2. order) :-0.3640830E-03 (-0.6897869E-06)
number of electron 674.0000007 magnetization 0.0034123
augmentation part 200.3138180 magnetization 0.0038622
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.030951 electrons x Angstroem
Tr[quadrupol] -14281.694457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -2.088350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80209E-03 rms(broyden)= 0.80162E-03
rms(prec ) = 0.90852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
19.3822 11.0824 2.9539 2.1320 1.8970 1.8970 1.6476 1.6476 1.6770 1.0993
1.0993 0.8150 0.8150 0.7226 0.7226 0.6424 0.6424 0.6043 0.6043 0.5723
0.1295 0.4053 0.4053 0.3735 0.3616 0.1738 0.1641 0.1663 0.1659 0.1953
0.3243 0.3171 0.2167 0.3036 0.2956 0.2402 0.2471 0.2481 0.2481 0.2747
0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56400556
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408206.55231712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83066318
PAW double counting = 63238.40861793 -61618.37317705
entropy T*S EENTRO = 0.00025026
eigenvalues EBANDS = -2577.37445692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05061743 eV
energy without entropy = -415.05086769 energy(sigma->0) = -415.05070085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6183
total energy-change (2. order) :-0.4918869E-03 (-0.6288175E-06)
number of electron 674.0000007 magnetization 0.0014385
augmentation part 200.3137017 magnetization 0.0022249
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.033163 electrons x Angstroem
Tr[quadrupol] -14281.714824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -2.237585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10742E-02 rms(broyden)= 0.10739E-02
rms(prec ) = 0.13654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
19.3818 11.1760 3.2643 2.2537 1.9466 1.9466 1.7004 1.7004 1.6363 1.1065
1.1065 0.8285 0.8285 0.7305 0.7305 0.6309 0.6309 0.6238 0.6238 0.5767
0.4505 0.4186 0.1261 0.3894 0.3609 0.3568 0.1738 0.1641 0.1653 0.1663
0.1952 0.2166 0.3179 0.3192 0.3007 0.2920 0.2706 0.2611 0.2401 0.2480
0.2480 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41476582
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408207.10970165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83107209
PAW double counting = 63238.22602639 -61618.19083408
entropy T*S EENTRO = 0.00024484
eigenvalues EBANDS = -2576.66847946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05110932 eV
energy without entropy = -415.05135417 energy(sigma->0) = -415.05119094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5046
total energy-change (2. order) :-0.2936981E-03 (-0.3445717E-06)
number of electron 674.0000007 magnetization 0.0007683
augmentation part 200.3136502 magnetization 0.0017501
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.034376 electrons x Angstroem
Tr[quadrupol] -14281.727259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -2.319406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96569E-03 rms(broyden)= 0.96533E-03
rms(prec ) = 0.13184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
19.4542 11.2484 3.8193 2.3726 2.0002 2.0002 1.6270 1.6270 1.6089 1.1750
1.1750 0.8596 0.8596 0.7471 0.7471 0.7448 0.6662 0.6662 0.5956 0.5956
0.5672 0.1213 0.4161 0.3956 0.3748 0.3649 0.1738 0.1641 0.1662 0.1651
0.1952 0.3311 0.2168 0.3170 0.3073 0.2988 0.2783 0.2693 0.2401 0.2468
0.2468 0.2505 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33294253
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408207.44422835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83128323
PAW double counting = 63238.13373386 -61618.09903608
entropy T*S EENTRO = 0.00024607
eigenvalues EBANDS = -2576.25214100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05140302 eV
energy without entropy = -415.05164909 energy(sigma->0) = -415.05148504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4923
total energy-change (2. order) :-0.2662534E-03 (-0.3276444E-06)
number of electron 674.0000007 magnetization 0.0002870
augmentation part 200.3136301 magnetization 0.0011456
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.035388 electrons x Angstroem
Tr[quadrupol] -14281.740086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.387710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61888E-03 rms(broyden)= 0.61833E-03
rms(prec ) = 0.83232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
19.5776 11.3369 4.2924 2.4191 2.0747 2.0747 1.5274 1.5274 1.5630 1.3038
1.3038 0.8832 0.8832 0.8158 0.7238 0.7238 0.6859 0.6859 0.6129 0.5980
0.5665 0.5030 0.1279 0.4145 0.3982 0.3724 0.3654 0.1738 0.1641 0.1662
0.1654 0.1952 0.2168 0.3283 0.3170 0.3089 0.2989 0.2798 0.2695 0.2483
0.2483 0.2467 0.2467 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.26463607
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408207.77696443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83151194
PAW double counting = 63238.05164206 -61618.01752829
entropy T*S EENTRO = 0.00024811
eigenvalues EBANDS = -2575.85101146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05166927 eV
energy without entropy = -415.05191738 energy(sigma->0) = -415.05175198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4742
total energy-change (2. order) :-0.1764999E-03 (-0.2475597E-06)
number of electron 674.0000007 magnetization -0.0001680
augmentation part 200.3136528 magnetization 0.0005926
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.036094 electrons x Angstroem
Tr[quadrupol] -14281.749815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -2.435321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35780E-03 rms(broyden)= 0.35685E-03
rms(prec ) = 0.45161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
13.5767 10.6212 4.2363 2.3039 2.3039 1.6583 1.6583 1.2246 1.2246 1.3075
0.8871 0.8871 0.8593 0.6298 0.6298 0.6869 0.6458 0.6458 0.5788 0.4434
0.1265 0.4072 0.3773 0.3599 0.3599 0.1736 0.1642 0.1655 0.1663 0.2066
0.3210 0.3130 0.2980 0.2779 0.2690 0.2520 0.2520 0.2391 0.2436 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21702429
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408208.01932443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83163257
PAW double counting = 63237.95609882 -61617.92220502
entropy T*S EENTRO = 0.00024708
eigenvalues EBANDS = -2575.56111580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05184577 eV
energy without entropy = -415.05209285 energy(sigma->0) = -415.05192813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3739
total energy-change (2. order) :-0.8193216E-04 (-0.9955783E-07)
number of electron 674.0000007 magnetization -0.0007926
augmentation part 200.3136844 magnetization -0.0000146
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.036561 electrons x Angstroem
Tr[quadrupol] -14281.756509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -2.466836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29403E-03 rms(broyden)= 0.29288E-03
rms(prec ) = 0.34661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
13.6099 10.6175 4.5945 2.3331 2.3331 1.6527 1.6527 1.2349 1.2349 1.3330
0.9435 0.9435 0.9165 0.6281 0.6281 0.6845 0.6441 0.6441 0.5781 0.4595
0.4468 0.1202 0.3972 0.3773 0.3529 0.3529 0.1736 0.1642 0.1652 0.1662
0.2061 0.3202 0.3080 0.2967 0.2779 0.2690 0.2517 0.2517 0.2393 0.2436
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18550795
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408208.17405851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83168873
PAW double counting = 63237.88391096 -61617.84996840
entropy T*S EENTRO = 0.00024827
eigenvalues EBANDS = -2575.37505343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05192770 eV
energy without entropy = -415.05217598 energy(sigma->0) = -415.05201046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3284
total energy-change (2. order) :-0.4360907E-04 (-0.4795581E-07)
number of electron 674.0000007 magnetization -0.0001839
augmentation part 200.3136753 magnetization 0.0006175
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.037000 electrons x Angstroem
Tr[quadrupol] -14281.755756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -2.606836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35856E-03 rms(broyden)= 0.35762E-03
rms(prec ) = 0.46253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
13.7429 10.8859 5.3094 2.4984 2.2888 1.6470 1.6470 1.2491 1.2491 1.4929
1.3265 0.8799 0.8799 0.7441 0.6443 0.6443 0.6340 0.6340 0.5983 0.5983
0.4440 0.1258 0.3984 0.3778 0.3593 0.3593 0.1964 0.1734 0.1642 0.1654
0.1662 0.2155 0.3210 0.3102 0.2979 0.2691 0.2520 0.2520 0.2433 0.2473
0.2463 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04550723
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408208.28627009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83173588
PAW double counting = 63237.85698530 -61617.82311538
entropy T*S EENTRO = 0.00024948
eigenvalues EBANDS = -2575.12286046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05197131 eV
energy without entropy = -415.05222079 energy(sigma->0) = -415.05205447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.6429837E-04 (-0.8192327E-07)
number of electron 674.0000007 magnetization -0.0000509
augmentation part 200.3136784 magnetization 0.0004785
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.037547 electrons x Angstroem
Tr[quadrupol] -14281.758543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -2.757429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16433E-03 rms(broyden)= 0.16226E-03
rms(prec ) = 0.17978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
13.7327 10.9320 5.5853 2.7494 2.2683 1.6857 1.6325 1.6325 1.2457 1.2457
1.3341 0.8826 0.8826 0.7808 0.7229 0.6341 0.6341 0.6455 0.6455 0.5893
0.4511 0.4511 0.1294 0.3917 0.3701 0.3701 0.3421 0.1847 0.1735 0.1642
0.1653 0.1662 0.2076 0.3207 0.3124 0.2980 0.2779 0.2691 0.2519 0.2519
0.2426 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89491271
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408208.47835205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83190099
PAW double counting = 63237.80261133 -61617.76872007
entropy T*S EENTRO = 0.00024881
eigenvalues EBANDS = -2574.78043406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05203561 eV
energy without entropy = -415.05228442 energy(sigma->0) = -415.05211855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3125
total energy-change (2. order) :-0.4110773E-04 (-0.3180365E-07)
number of electron 674.0000007 magnetization 0.0000138
augmentation part 200.3136658 magnetization 0.0004055
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.037791 electrons x Angstroem
Tr[quadrupol] -14281.756501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -2.888079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11303E-03 rms(broyden)= 0.11001E-03
rms(prec ) = 0.12222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
13.7636 10.9887 5.7468 3.1832 2.2669 1.7005 1.7005 1.6760 1.2623 1.2623
1.3344 1.1384 0.8923 0.8923 0.7248 0.6352 0.6352 0.6007 0.6007 0.6146
0.5825 0.4662 0.4140 0.1324 0.3909 0.3791 0.1782 0.1735 0.1642 0.1653
0.1662 0.2047 0.3495 0.3378 0.3183 0.3087 0.2986 0.2774 0.2689 0.2518
0.2518 0.2430 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76426225
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408208.56303175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83192790
PAW double counting = 63237.80399480 -61617.77014604
entropy T*S EENTRO = 0.00024862
eigenvalues EBANDS = -2574.56512921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05207672 eV
energy without entropy = -415.05232534 energy(sigma->0) = -415.05215959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2945
total energy-change (2. order) :-0.4746240E-04 (-0.2272897E-07)
number of electron 674.0000007 magnetization 0.0003894
augmentation part 200.3136624 magnetization 0.0006903
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.037891 electrons x Angstroem
Tr[quadrupol] -14281.752277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -3.008765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11351E-03 rms(broyden)= 0.11051E-03
rms(prec ) = 0.13316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
11.8612 5.7533 3.1786 3.1786 2.0682 1.8175 1.8175 1.3851 1.3632 1.3632
1.0584 0.8859 0.7595 0.7382 0.7382 0.6611 0.5888 0.5888 0.5413 0.5413
0.1195 0.4271 0.1643 0.1661 0.1732 0.1825 0.1875 0.4018 0.3803 0.3566
0.3216 0.3085 0.2974 0.2887 0.2776 0.2697 0.2524 0.2430 0.2455 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64357581
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408208.59624532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83186516
PAW double counting = 63237.80642322 -61617.77254199
entropy T*S EENTRO = 0.00024850
eigenvalues EBANDS = -2574.41124629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05212418 eV
energy without entropy = -415.05237268 energy(sigma->0) = -415.05220702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3011
total energy-change (2. order) :-0.1979086E-04 (-0.2807228E-07)
number of electron 674.0000007 magnetization 0.0003510
augmentation part 200.3136694 magnetization 0.0005211
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.037429 electrons x Angstroem
Tr[quadrupol] -14281.822164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.632014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49043E-03 rms(broyden)= 0.48973E-03
rms(prec ) = 0.70979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
11.8717 5.7536 3.6474 3.2071 2.0916 1.8341 1.8341 1.4831 1.4178 1.4178
1.0818 0.8857 0.8596 0.0350 0.7405 0.7405 0.6035 0.6035 0.6525 0.6237
0.5725 0.5077 0.1640 0.1661 0.1733 0.1815 0.1855 0.4087 0.3949 0.3736
0.3526 0.3218 0.3068 0.2930 0.2869 0.2777 0.2697 0.2522 0.2456 0.2430
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02032785
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408208.62393809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83186285
PAW double counting = 63237.80742335 -61617.77348091
entropy T*S EENTRO = 0.00024862
eigenvalues EBANDS = -2575.76038436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05214397 eV
energy without entropy = -415.05239259 energy(sigma->0) = -415.05222685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.5775320E-05 (-0.2033076E-08)
number of electron 674.0000007 magnetization 0.0003510
augmentation part 200.3136694 magnetization 0.0005211
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.037377 electrons x Angstroem
Tr[quadrupol] -14281.849952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.072164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58017876
Ewald energy TEWEN = 358337.49516341
-Hartree energ DENC = -408208.60592301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83180555
PAW double counting = 63237.80383962 -61617.76985919
entropy T*S EENTRO = 0.00024853
eigenvalues EBANDS = -2576.33823674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05214975 eV
energy without entropy = -415.05239827 energy(sigma->0) = -415.05223259
--------------------------------------------------------------------------------------------------------
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 -73.9289 2 -73.9247 3 -73.9268 4 -73.9233 5 -73.9140
6 -73.9055 7 -73.9135 8 -73.9231 9 -73.9280 10 -73.9242
11 -73.9291 12 -73.9112 13 -73.9283 14 -73.9267 15 -73.9286
16 -73.9246 17 -74.4347 18 -74.4410 19 -74.4221 20 -74.4049
21 -74.4282 22 -74.4234 23 -74.4216 24 -74.4385 25 -74.4046
26 -74.4178 27 -74.4063 28 -74.4195 29 -74.4446 30 -74.4323
31 -74.4230 32 -74.4125 33 -74.3957 34 -74.3766 35 -74.4001
36 -74.4059 37 -74.4056 38 -74.4011 39 -74.4044 40 -74.4052
41 -74.3852 42 -74.3920 43 -74.3795 44 -74.3866 45 -74.3826
46 -74.4039 47 -74.4356 48 -74.3979 49 -73.8479 50 -73.8903
51 -73.8417 52 -73.9121 53 -74.1946 54 -73.8765 55 -73.8759
56 -73.9020 57 -73.9053 58 -73.8922 59 -73.8896 60 -73.9258
61 -73.9074 62 -73.8673 63 -73.8737 64 -73.9106 65 -38.7516
66 -40.6497 67 -39.8951 68 -41.0402 69 -76.4709 70 -76.7953
71 -76.9297 72 -75.7639 73 -94.9617
E-fermi : -0.2351 XC(G=0): -5.0921 alpha+bet : -5.3854
Fermi energy: -0.2350834326
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8422 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
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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) -37.92189
E6 (eV) : -20.0618
E8 (eV) : -17.8601
% 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 393805.28356393406.29636************ -375.61615 -268.46542 192.80211
Hartree404024.97175403701.88171************ -281.20293 -172.21186 139.15231
E(xc) -2994.11717 -2994.29052 -3012.57287 -0.32450 -0.43209 0.15101
Local ************************816230.39232 649.35531 433.08491 -324.69793
n-local 305.58287 301.82974 252.39243 -0.93041 0.07095 1.65425
augment 3339.00685 3340.09315 3447.47855 0.40070 -0.23836 -0.45891
Kinetic 9888.54951 9885.66435 10151.67545 9.94304 7.61572 -6.62759
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.85781 -39.80531 -26.74466 0.02416 0.03632 0.00430
-------------------------------------------------------------------------------------
Total -50.96719 -49.00262 3.54837 1.64921 -0.53983 1.97954
in kB -26.40391 -25.38615 1.83826 0.85439 -0.27966 1.02551
external pressure = -16.65 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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-.250E+02 0.134E+02 -.261E+04 0.250E+02 -.134E+02 0.261E+04 0.792E-01 0.260E-01 0.991E+00 0.165E-04 -.360E-04 0.664E-02
-.382E+02 0.251E+02 -.261E+04 0.383E+02 -.252E+02 0.261E+04 -.493E-01 0.195E-01 0.935E+00 -.473E-04 0.186E-03 0.666E-02
-.900E+02 0.278E+02 -.248E+04 0.899E+02 -.280E+02 0.248E+04 -.443E-01 0.125E+00 0.196E+00 -.264E-03 0.491E-04 0.675E-02
-.207E+02 -.411E+02 -.262E+04 0.207E+02 0.411E+02 0.262E+04 0.190E-01 0.431E-01 0.965E+00 -.421E-04 0.813E-04 0.649E-02
-.441E+02 -.916E+02 -.246E+04 0.445E+02 0.915E+02 0.246E+04 -.535E+00 0.118E+00 -.100E+00 0.478E-04 -.354E-03 0.671E-02
-.803E+01 -.696E+02 -.259E+04 0.822E+01 0.698E+02 0.259E+04 -.195E+00 -.194E+00 0.894E+00 0.135E-03 0.401E-04 0.664E-02
-.575E+02 -.379E+02 -.259E+04 0.575E+02 0.379E+02 0.259E+04 0.109E-01 0.338E-02 0.944E+00 -.123E-03 -.175E-03 0.660E-02
-.156E+02 0.381E+02 -.250E+03 0.161E+02 -.383E+02 0.250E+03 0.252E+00 0.690E+00 0.314E+01 -.336E-04 0.666E-04 -.500E-03
-.301E+02 -.421E+02 -.224E+03 0.312E+02 0.436E+02 0.214E+03 -.106E+01 -.181E+01 0.813E+01 -.424E-04 -.584E-04 -.518E-03
-.151E+01 0.347E+02 -.312E+03 0.775E+01 -.424E+02 0.314E+03 -.508E+01 0.603E+01 -.211E+01 0.121E-05 0.388E-04 -.608E-03
-.229E+02 -.975E+02 -.336E+03 0.282E+02 0.108E+03 0.340E+03 -.447E+01 -.815E+01 -.257E+01 -.236E-04 -.170E-03 -.636E-03
-.174E+03 -.307E+03 -.175E+04 0.186E+03 0.342E+03 0.177E+04 -.716E+01 -.275E+02 -.122E+02 -.294E-03 -.502E-03 -.384E-02
0.208E+03 -.750E+02 -.187E+04 -.253E+03 0.645E+02 0.186E+04 0.422E+02 0.114E+02 0.841E+01 0.386E-03 -.229E-03 -.367E-02
-.254E+03 0.249E+03 -.175E+04 0.289E+03 -.272E+03 0.176E+04 -.351E+02 0.187E+02 -.128E+02 -.433E-03 0.389E-03 -.398E-02
0.281E+03 0.127E+03 -.174E+04 -.324E+03 -.129E+03 0.172E+04 0.377E+02 -.281E+01 0.207E+02 0.374E-03 0.111E-03 -.390E-02
-.140E+02 0.880E+02 -.200E+04 0.916E+01 -.855E+02 0.201E+04 0.551E+01 -.186E+01 -.104E+02 -.213E-04 -.125E-04 -.417E-02
-----------------------------------------------------------------------------------------------
-.327E+02 0.511E+01 -.188E+01 -.398E-12 0.156E-12 0.139E-10 0.327E+02 -.511E+01 0.983E+00 -.881E-04 -.336E-03 0.899E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95312 6.34250 0.07909 0.000958 0.004311 -0.240612
9.56728 8.74293 0.07909 0.004464 0.014368 -0.241202
8.18147 6.34249 0.07928 0.013687 0.005068 -0.208733
6.79559 8.74297 0.07926 0.010928 0.019842 -0.209928
12.33890 3.94205 0.07907 -0.013314 -0.004323 -0.243915
10.95315 1.54181 0.07901 0.004823 0.019631 -0.254032
9.56738 3.94207 0.07910 0.021487 -0.001041 -0.238762
2.63789 1.54172 0.07901 -0.006766 0.004012 -0.254624
15.11070 8.74296 0.07924 -0.000920 0.018150 -0.213303
13.72476 6.34248 0.07924 -0.013223 0.002930 -0.214061
12.33892 8.74287 0.07923 -0.008145 0.003932 -0.215838
5.40969 6.34252 0.07910 0.005196 0.009596 -0.236053
8.18145 1.54171 0.07908 0.010879 0.004333 -0.241668
6.79562 3.94206 0.07928 0.014963 -0.002849 -0.207519
5.40963 1.54169 0.07925 -0.005284 -0.000082 -0.212601
4.02373 3.94202 0.07924 -0.011430 -0.009781 -0.213582
12.33896 7.14259 2.34503 -0.001303 0.001778 0.204861
10.95311 4.74210 2.34499 0.000627 -0.015157 0.202466
9.56721 7.14277 2.34492 -0.005848 0.033279 0.184513
13.72521 4.74230 2.34512 0.060096 0.014008 0.216032
10.95306 9.54291 2.34511 -0.007135 -0.009962 0.218290
4.02405 2.34190 2.34514 0.041960 0.011913 0.223953
8.18146 9.54292 2.34480 0.014763 -0.007304 0.169311
12.33902 2.34177 2.34483 0.013049 -0.010082 0.171047
8.18091 4.74233 2.34548 -0.073543 0.023701 0.275185
6.79519 7.14216 2.34560 -0.051672 -0.067469 0.300696
5.40959 4.74235 2.34575 -0.009327 0.021580 0.320590
15.11092 7.14219 2.34548 0.037677 -0.062214 0.278890
9.56715 2.34185 2.34507 -0.013479 0.004160 0.214831
13.72471 9.54282 2.34502 -0.018587 -0.024552 0.203795
6.79530 2.34188 2.34520 -0.036932 0.010126 0.230596
16.49656 9.54247 2.34531 0.003272 -0.079600 0.251247
5.41444 3.13728 4.61516 -0.022539 -0.002560 -0.016019
4.02858 5.53757 4.61877 -0.064383 -0.027882 -0.123848
2.63688 3.13515 4.59800 -0.009341 0.008944 0.007493
12.33534 5.53048 4.59698 0.003538 -0.004141 0.021892
6.79608 0.73597 4.60133 0.011656 0.009175 0.019145
10.94971 7.93340 4.60134 -0.002149 -0.008614 0.021062
4.02067 0.73500 4.59957 -0.001322 0.002269 0.017605
13.72125 7.93697 4.60008 0.009952 0.007334 0.031538
9.56433 5.53209 4.60051 0.001521 -0.023359 0.045401
8.17857 3.14029 4.60602 0.023988 -0.006132 0.012088
6.78893 5.53633 4.62521 -0.003556 0.029639 0.004671
10.95019 3.13172 4.60212 -0.001712 0.021616 0.051754
8.17865 7.93489 4.60022 0.010105 0.019923 0.030630
1.24676 0.73446 4.59777 0.003342 0.009832 0.025397
5.40794 7.92829 4.61527 0.019737 -0.108657 0.168699
9.56781 0.73832 4.59619 -0.008028 0.003663 0.023680
6.80849 3.91031 6.92673 -0.030133 -0.034649 -0.111079
5.40443 1.51315 6.90322 0.008582 0.071518 -0.000933
4.00654 3.90903 6.90035 0.009031 -0.093943 -0.175103
8.17910 1.51867 6.90676 -0.012164 0.080125 0.108200
5.39747 6.33775 6.93737 -0.065284 -0.280618 0.119496
15.09520 8.74493 6.89522 0.013543 -0.011363 0.013263
13.69572 6.33157 6.89145 -0.005885 -0.007952 -0.060910
12.32918 8.72834 6.90579 0.006064 0.003855 -0.026223
2.63176 1.52001 6.90281 0.022419 0.038508 -0.008472
12.32996 3.92234 6.90373 0.027278 -0.000141 -0.009590
10.95169 1.52515 6.90960 0.003336 0.003023 -0.037919
9.57520 3.92303 6.91812 -0.168916 -0.080139 0.325049
9.56443 8.72524 6.90619 -0.003935 -0.005795 -0.024021
8.20331 6.33101 6.91165 -0.078862 -0.004114 -0.087278
6.80407 8.73820 6.90215 -0.014342 -0.010434 0.018595
10.94954 6.32515 6.90919 -0.004754 0.002875 -0.030051
8.81155 3.22626 9.12094 0.679752 0.455466 2.512672
8.38312 5.63730 9.09496 0.084752 -0.254372 -2.015380
5.69986 5.20954 9.42676 1.153379 -1.711044 0.530168
5.52812 6.67669 9.42452 0.863060 2.209063 0.913088
8.28210 5.47638 10.02962 4.244971 7.246687 1.540914
5.08036 5.89639 9.17144 -2.692829 0.890005 -1.891895
8.93282 3.40198 10.30838 0.821566 -4.320967 -3.637825
6.59455 4.34316 10.08715 -5.452732 -4.696458 -0.640354
7.82258 4.30435 10.78968 0.639374 0.647510 2.314528
-----------------------------------------------------------------------------------
total drift: 0.000080 -0.000304 0.005663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.9740356888 eV
energy without entropy= -452.9742842141 energy(sigma->0) = -452.97411853
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 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 0.217 7.205 7.798
9 0.376 0.218 7.204 7.798
10 0.376 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 0.217 7.204 7.798
14 0.377 0.217 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 7.842
22 0.367 0.276 7.199 7.842
23 0.367 0.277 7.200 7.843
24 0.367 0.277 7.197 7.842
25 0.366 0.275 7.201 7.842
26 0.366 0.276 7.198 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 7.196 7.841
30 0.367 0.277 7.198 7.843
31 0.367 0.276 7.199 7.841
32 0.367 0.276 7.201 7.844
33 0.364 0.272 7.197 7.833
34 0.365 0.272 7.199 7.835
35 0.365 0.272 7.198 7.835
36 0.365 0.273 7.197 7.835
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.365 0.272 7.200 7.838
42 0.365 0.272 7.198 7.834
43 0.364 0.271 7.197 7.833
44 0.365 0.272 7.200 7.838
45 0.365 0.272 7.201 7.838
46 0.366 0.273 7.198 7.836
47 0.366 0.274 7.190 7.831
48 0.366 0.273 7.199 7.837
49 0.367 0.209 7.218 7.794
50 0.375 0.214 7.203 7.792
51 0.371 0.208 7.217 7.796
52 0.376 0.218 7.202 7.795
53 0.357 0.236 7.170 7.763
54 0.375 0.214 7.208 7.797
55 0.373 0.211 7.211 7.795
56 0.376 0.215 7.201 7.793
57 0.376 0.215 7.200 7.792
58 0.376 0.215 7.202 7.792
59 0.375 0.215 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 7.818
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.200 7.793
65 0.888 0.372 0.175 1.435
66 1.169 0.723 0.378 2.269
67 1.226 0.944 0.425 2.595
68 1.234 0.708 0.398 2.341
69 0.144 0.670 0.000 0.814
70 0.147 0.647 0.000 0.794
71 0.152 0.631 0.000 0.784
72 0.150 0.650 0.000 0.800
73 0.500 0.705 0.149 1.354
--------------------------------------------------
tot 29.33 21.77 462.40 513.49
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): 5498.837
User time (sec): 4407.065
System time (sec): 1091.772
Elapsed time (sec): 5502.568
Maximum memory used (kb): 218232.
Average memory used (kb): N/A
Minor page faults: 358021
Major page faults: 8
Voluntary context switches: 3167