iterations/neb0_image05_iter8_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 2024.09.17 09:16:26
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 7 2.77 11 2.77 5 2.77 2 2.77 19 2.78 17 2.78
18 2.78
2 0.408 0.911 0.003- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.78 19 2.78
21 2.78
3 0.408 0.661 0.003- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 19 2.78 25 2.78
26 2.78
4 0.158 0.911 0.003- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.78 32 2.78
26 2.78
5 0.908 0.411 0.003- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.78 18 2.78
20 2.78
6 0.908 0.161 0.003- 5 2.77 7 2.77 8 2.77 13 2.77 4 2.77 9 2.77 24 2.78 29 2.78
32 2.78
7 0.658 0.411 0.003- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.78 29 2.78
25 2.78
8 0.158 0.161 0.003- 4 2.77 16 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.78 23 2.78
22 2.78
9 0.908 0.911 0.003- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.78 32 2.78
28 2.78
10 0.908 0.661 0.003- 1 2.77 11 2.77 5 2.77 16 2.77 12 2.77 9 2.77 17 2.78 20 2.78
28 2.78
11 0.658 0.911 0.003- 2 2.77 1 2.77 15 2.77 10 2.77 9 2.77 13 2.77 30 2.78 17 2.78
21 2.78
12 0.158 0.661 0.003- 3 2.77 9 2.77 4 2.77 14 2.77 10 2.77 16 2.77 28 2.78 26 2.78
27 2.78
13 0.658 0.161 0.003- 9 2.77 14 2.77 6 2.77 7 2.77 11 2.77 15 2.77 29 2.78 30 2.78
31 2.78
14 0.408 0.411 0.003- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.78 25 2.78
27 2.78
15 0.408 0.161 0.003- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.78 31 2.78
21 2.78
16 0.158 0.411 0.003- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.78
27 2.78
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.78 11 2.78 1 2.78
18 0.741 0.494 0.081- 36 2.76 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 20 2.77
25 2.77 7 2.78 5 2.78 1 2.78
19 0.491 0.744 0.081- 38 2.76 45 2.76 41 2.77 23 2.77 21 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.78 2 2.78 1 2.78
20 0.991 0.494 0.081- 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.77
34 2.78 16 2.78 10 2.78 5 2.78
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 22 2.77
31 2.77 11 2.78 15 2.78 2 2.78
22 0.241 0.244 0.081- 35 2.76 39 2.77 31 2.77 27 2.77 20 2.77 21 2.77 24 2.77 23 2.77
33 2.77 15 2.78 16 2.78 8 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 2.78 2 2.78 8 2.78
24 0.991 0.244 0.081- 35 2.76 44 2.76 46 2.77 23 2.77 18 2.77 29 2.77 22 2.77 20 2.77
32 2.77 8 2.78 5 2.78 6 2.78
25 0.491 0.494 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77
14 2.78 3 2.78 7 2.78 43 2.78
26 0.241 0.744 0.081- 45 2.76 27 2.77 28 2.77 25 2.77 32 2.77 47 2.77 19 2.77 23 2.77
12 2.78 3 2.78 4 2.78 43 2.78
27 0.241 0.494 0.081- 26 2.77 28 2.77 20 2.77 25 2.77 34 2.77 22 2.77 31 2.77 33 2.78
43 2.78 16 2.78 12 2.78 14 2.78
28 0.991 0.744 0.081- 40 2.76 27 2.77 26 2.77 20 2.77 47 2.77 32 2.77 17 2.77 30 2.77
34 2.78 12 2.78 10 2.78 9 2.78
29 0.741 0.244 0.081- 44 2.76 48 2.76 42 2.77 18 2.77 31 2.77 24 2.77 30 2.77 25 2.77
32 2.77 13 2.78 7 2.78 6 2.78
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.77 11 2.78 9 2.78 13 2.78
31 0.491 0.244 0.081- 42 2.77 37 2.77 22 2.77 33 2.77 25 2.77 27 2.77 21 2.77 29 2.77
30 2.77 15 2.78 14 2.78 13 2.78
32 0.991 0.994 0.081- 46 2.76 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.77 29 2.77
4 2.78 9 2.78 6 2.78 47 2.78
33 0.325 0.327 0.159- 42 2.77 43 2.77 31 2.77 37 2.77 34 2.77 22 2.77 27 2.78 35 2.78
39 2.78 51 2.79 50 2.81 49 2.81
34 0.075 0.577 0.159- 47 2.76 43 2.76 27 2.77 33 2.77 40 2.78 35 2.78 20 2.78 28 2.78
36 2.78 55 2.80 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 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.78 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.77 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 41 2.77 36 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 22 2.77 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.824 0.827 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 34 2.78 48 2.78
36 2.78 54 2.79 55 2.80 56 2.81
41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 19 2.77 36 2.77 44 2.77 38 2.77 45 2.77
43 2.78 62 2.80 64 2.81 60 2.83
42 0.574 0.327 0.159- 41 2.76 33 2.77 31 2.77 25 2.77 29 2.77 43 2.77 44 2.77 37 2.77
48 2.77 49 2.80 60 2.81 52 2.82
43 0.324 0.577 0.159- 47 2.76 34 2.76 33 2.77 42 2.77 45 2.77 41 2.78 27 2.78 25 2.78
26 2.78 62 2.80 53 2.82 49 2.82
44 0.825 0.326 0.158- 29 2.76 24 2.76 48 2.76 46 2.77 36 2.77 18 2.77 41 2.77 42 2.77
35 2.77 58 2.80 59 2.81 60 2.81
45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 38 2.77 43 2.77 39 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.074 0.077 0.158- 32 2.76 23 2.76 24 2.77 48 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 28 2.77 45 2.77 26 2.77 40 2.77 46 2.78 48 2.78
32 2.78 54 2.80 63 2.80 53 2.82
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 59 2.81 52 2.81
49 0.411 0.407 0.238- 52 2.76 60 2.76 50 2.78 62 2.79 42 2.80 51 2.80 53 2.80 33 2.81
43 2.82
50 0.409 0.158 0.238- 56 2.76 61 2.76 51 2.77 57 2.77 52 2.77 49 2.78 39 2.80 37 2.80
33 2.81
51 0.158 0.407 0.237- 57 2.75 58 2.76 50 2.77 35 2.79 33 2.79 53 2.80 55 2.80 49 2.80
34 2.80
52 0.659 0.158 0.238- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81
42 2.82
53 0.157 0.660 0.239- 68 2.53 67 2.77 54 2.78 63 2.79 55 2.79 51 2.80 49 2.80 62 2.81
34 2.81 47 2.82 43 2.82
54 0.906 0.911 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.79 40 2.79 63 2.79 47 2.80
48 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.79 54 2.79 34 2.80 40 2.80
51 2.80
56 0.658 0.909 0.238- 50 2.76 55 2.76 61 2.77 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 2.75 59 2.77 61 2.77 50 2.77 58 2.77 46 2.80 39 2.80
35 2.81
58 0.908 0.409 0.238- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.80 35 2.81
36 2.81
59 0.909 0.159 0.238- 54 2.76 60 2.77 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 2.47 58 2.76 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81
42 2.81 41 2.83
61 0.408 0.909 0.238- 62 2.75 63 2.76 50 2.76 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.28 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 62 2.78 53 2.79 54 2.79 47 2.80 45 2.80
46 2.80
64 0.658 0.659 0.238- 55 2.75 62 2.75 60 2.77 61 2.77 56 2.77 58 2.77 41 2.81 36 2.81
38 2.81
65 0.625 0.337 0.316- 71 1.12 66 2.43 60 2.47
66 0.462 0.586 0.312- 69 0.98 62 2.28 65 2.43
67 0.246 0.538 0.325- 70 1.03 72 1.34 68 1.53 53 2.77
68 0.149 0.697 0.325- 70 0.99 67 1.53 53 2.53
69 0.461 0.581 0.346- 66 0.98
70 0.147 0.613 0.315- 68 0.99 67 1.03
71 0.632 0.349 0.354- 65 1.12
72 0.361 0.447 0.348- 67 1.34
73 0.483 0.449 0.374-
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)
0.657770200 0.660661740 0.002553100
0.407765820 0.910683930 0.002552720
0.407794510 0.660662090 0.002577190
0.157771260 0.910696960 0.002575750
0.907752430 0.410640780 0.002550730
0.907761570 0.160695330 0.002543220
0.657815680 0.410649430 0.002554430
0.157754140 0.160661020 0.002542280
0.907751130 0.910692500 0.002573720
0.907744110 0.660658000 0.002572900
0.657752260 0.910660560 0.002571630
0.157771470 0.660673340 0.002556310
0.657789700 0.160660560 0.002552150
0.407806060 0.410645400 0.002578120
0.407762530 0.160651190 0.002574010
0.157761430 0.410629180 0.002573190
0.741101980 0.743986610 0.080789420
0.741124710 0.493948300 0.080786750
0.491058390 0.744056290 0.080775260
0.991208530 0.494016560 0.080798570
0.491103650 0.993961000 0.080799620
0.241174240 0.244011530 0.080803580
0.241142060 0.993967100 0.080761770
0.991140020 0.243963030 0.080764770
0.490934050 0.494036240 0.080843310
0.241079530 0.743830040 0.080861130
0.241060760 0.494034490 0.080876970
0.991251350 0.743840360 0.080845420
0.741073250 0.243993870 0.080795870
0.741097880 0.993927940 0.080788590
0.491022490 0.244007050 0.080809710
0.991203140 0.993800020 0.080824610
0.325065120 0.326829800 0.158810660
0.075050100 0.576764390 0.158876490
0.074687920 0.326634930 0.158247430
0.824737220 0.576087480 0.158208480
0.574796170 0.076752640 0.158352100
0.574628450 0.826338900 0.158355270
0.324502960 0.076633910 0.158293110
0.824433090 0.826733590 0.158315910
0.574736250 0.576214260 0.158342040
0.574332440 0.327120490 0.158503590
0.324137120 0.576749310 0.159155550
0.824693760 0.326293640 0.158397350
0.324601050 0.826540020 0.158323120
0.074331020 0.076599350 0.158234120
0.075146300 0.825652630 0.158906830
0.824648850 0.076981740 0.158185180
0.410590250 0.407307550 0.238292490
0.408767140 0.157788380 0.237569920
0.158041400 0.407068970 0.237407410
0.658688060 0.158396570 0.237759760
0.157081370 0.659714230 0.238788900
0.906329310 0.910830800 0.237312890
0.905726820 0.659524540 0.237138930
0.657668660 0.909148710 0.237648280
0.158354860 0.158438980 0.237553380
0.908009230 0.408609200 0.237585910
0.908509720 0.158938430 0.237772250
0.659299440 0.408549650 0.238258750
0.408444000 0.908806730 0.237663400
0.410222350 0.659445870 0.237827770
0.158773090 0.910137230 0.237549210
0.658343350 0.658862810 0.237763360
0.625307210 0.336975520 0.315535230
0.462004460 0.585604170 0.312090240
0.246063760 0.538188680 0.324749570
0.149338540 0.696732480 0.324858330
0.461036460 0.581276290 0.345712060
0.146899350 0.612758120 0.314615810
0.631828040 0.348721530 0.353577440
0.360768660 0.446643300 0.347621050
0.483440530 0.448921170 0.373695010
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)
0.65777020 0.66066174 0.00255310
0.40776582 0.91068393 0.00255272
0.40779451 0.66066209 0.00257719
0.15777126 0.91069696 0.00257575
0.90775243 0.41064078 0.00255073
0.90776157 0.16069533 0.00254322
0.65781568 0.41064943 0.00255443
0.15775414 0.16066102 0.00254228
0.90775113 0.91069250 0.00257372
0.90774411 0.66065800 0.00257290
0.65775226 0.91066056 0.00257163
0.15777147 0.66067334 0.00255631
0.65778970 0.16066056 0.00255215
0.40780606 0.41064540 0.00257812
0.40776253 0.16065119 0.00257401
0.15776143 0.41062918 0.00257319
0.74110198 0.74398661 0.08078942
0.74112471 0.49394830 0.08078675
0.49105839 0.74405629 0.08077526
0.99120853 0.49401656 0.08079857
0.49110365 0.99396100 0.08079962
0.24117424 0.24401153 0.08080358
0.24114206 0.99396710 0.08076177
0.99114002 0.24396303 0.08076477
0.49093405 0.49403624 0.08084331
0.24107953 0.74383004 0.08086113
0.24106076 0.49403449 0.08087697
0.99125135 0.74384036 0.08084542
0.74107325 0.24399387 0.08079587
0.74109788 0.99392794 0.08078859
0.49102249 0.24400705 0.08080971
0.99120314 0.99380002 0.08082461
0.32506512 0.32682980 0.15881066
0.07505010 0.57676439 0.15887649
0.07468792 0.32663493 0.15824743
0.82473722 0.57608748 0.15820848
0.57479617 0.07675264 0.15835210
0.57462845 0.82633890 0.15835527
0.32450296 0.07663391 0.15829311
0.82443309 0.82673359 0.15831591
0.57473625 0.57621426 0.15834204
0.57433244 0.32712049 0.15850359
0.32413712 0.57674931 0.15915555
0.82469376 0.32629364 0.15839735
0.32460105 0.82654002 0.15832312
0.07433102 0.07659935 0.15823412
0.07514630 0.82565263 0.15890683
0.82464885 0.07698174 0.15818518
0.41059025 0.40730755 0.23829249
0.40876714 0.15778838 0.23756992
0.15804140 0.40706897 0.23740741
0.65868806 0.15839657 0.23775976
0.15708137 0.65971423 0.23878890
0.90632931 0.91083080 0.23731289
0.90572682 0.65952454 0.23713893
0.65766866 0.90914871 0.23764828
0.15835486 0.15843898 0.23755338
0.90800923 0.40860920 0.23758591
0.90850972 0.15893843 0.23777225
0.65929944 0.40854965 0.23825875
0.40844400 0.90880673 0.23766340
0.41022235 0.65944587 0.23782777
0.15877309 0.91013723 0.23754921
0.65834335 0.65886281 0.23776336
0.62530721 0.33697552 0.31553523
0.46200446 0.58560417 0.31209024
0.24606376 0.53818868 0.32474957
0.14933854 0.69673248 0.32485833
0.46103646 0.58127629 0.34571206
0.14689935 0.61275812 0.31461581
0.63182804 0.34872153 0.35357744
0.36076866 0.44664330 0.34762105
0.48344053 0.44892117 0.37369501
position of ions in cartesian coordinates (Angst):
10.95497577 6.34336745 0.07417372
9.56918779 8.74396449 0.07416268
8.18352264 6.34337081 0.07487359
6.79759574 8.74408960 0.07483175
12.34052500 3.94278221 0.07410486
10.95506657 1.54292199 0.07388668
9.56954960 3.94286526 0.07421236
2.63962023 1.54259256 0.07385937
15.11252161 8.74404678 0.07477278
13.72639037 6.34333154 0.07474895
12.34063249 8.74374011 0.07471206
5.41160497 6.34347883 0.07426697
8.18346111 1.54258814 0.07414612
6.79769602 3.94282657 0.07490061
5.41138334 1.54249818 0.07478120
4.02538670 3.94267083 0.07475738
12.34077388 7.14341418 2.34712762
10.95495136 4.74266236 2.34705005
9.56895228 7.14408322 2.34671624
13.72798365 4.74331776 2.34739345
10.95478800 9.54355227 2.34742395
4.02653967 2.34288548 2.34753900
8.18352307 9.54361084 2.34632432
12.34106519 2.34241980 2.34641148
8.18160043 4.74350672 2.34869325
6.79620786 7.14191087 2.34921097
5.41127096 4.74348992 2.34967116
15.11334379 7.14200996 2.34875455
9.56877128 2.34271591 2.34731501
13.72626535 9.54323485 2.34710350
6.79655699 2.34284246 2.34771709
16.49844783 9.54200662 2.34814997
5.41572815 3.13806807 4.61383293
4.02933660 5.53782403 4.61574545
2.63874133 3.13619702 4.59746974
12.33728908 5.53132465 4.59633814
6.79818103 0.73694323 4.60051065
10.95161446 7.93412266 4.60060275
4.02254748 0.73580324 4.59879685
13.72336106 7.93791229 4.59945924
9.56625654 5.53254193 4.60021838
8.18094102 3.14085914 4.60491180
6.79085548 5.53767923 4.62385281
10.95208793 3.13292011 4.60182527
8.18070099 7.93605372 4.59966871
1.24872503 0.73547141 4.59708305
5.41010233 7.92753341 4.61662690
9.56954230 0.73914294 4.59566122
6.81006085 3.91077808 6.92297190
5.40665151 1.51501080 6.90197950
4.00875486 3.90848735 6.89725819
8.18087082 1.52085036 6.90749481
5.39863713 6.33426990 6.93739381
15.09752469 8.74537467 6.89451215
13.69774160 6.33244858 6.88945820
12.33132476 8.72922402 6.90425604
2.63396258 1.52125756 6.90149897
12.33211015 3.92327592 6.90244404
10.95362195 1.52605305 6.90785767
9.57435988 3.92270415 6.92199167
9.56630054 8.72594049 6.90469532
8.20369780 6.33169323 6.90947066
6.80560009 8.73871533 6.90137782
10.95135795 6.32609496 6.90759940
8.80072397 3.23548257 9.16705990
8.36846312 5.62269949 9.06697463
5.71150520 5.16743796 9.43475872
5.51800193 6.68970195 9.43791846
8.33373963 5.58114520 10.04376964
5.02545132 5.88341912 9.14034853
8.93813315 3.34826231 10.27227791
6.47574965 4.28846170 10.09923041
7.84842746 4.31033275 10.85674187
--------------------------------------------------------------------------------------------------------
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 4533 (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 : 9000
total energy-change (2. order) : 0.4239670E+04 (-0.2539653E+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 267,
dipolmoment 0.000000 0.000000 -0.000128 electrons x Angstroem
Tr[quadrupol] -14265.550637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008998 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64338525
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408517.79241134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11645752
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00028664
eigenvalues EBANDS = 2479.84408995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.66989646 eV
energy without entropy = 4239.67018309 energy(sigma->0) = 4239.66999200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4342131E+04 (-0.3938717E+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 267,
dipolmoment 0.000000 0.000000 -0.000128 electrons x Angstroem
Tr[quadrupol] -14265.550637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008998 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64338525
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408517.79241134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11645752
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00248198
eigenvalues EBANDS = -1862.29017407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.46159894 eV
energy without entropy = -102.46408093 energy(sigma->0) = -102.46242627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3236099E+03 (-0.3029863E+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 267,
dipolmoment 0.000000 0.000000 -0.000128 electrons x Angstroem
Tr[quadrupol] -14265.550637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008998 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64338525
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408517.79241134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11645752
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01106381
eigenvalues EBANDS = -2185.90863482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.07147788 eV
energy without entropy = -426.08254168 energy(sigma->0) = -426.07516581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8597209E+01 (-0.8495463E+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 267,
dipolmoment 0.000000 0.000000 -0.000128 electrons x Angstroem
Tr[quadrupol] -14265.550637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008998 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64338525
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408517.79241134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11645752
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01513583
eigenvalues EBANDS = -2194.50991597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.66868701 eV
energy without entropy = -434.68382283 energy(sigma->0) = -434.67373228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.3099986E+00 (-0.3089423E+00)
number of electron 674.0000007 magnetization 69.7982243
augmentation part 188.6885289 magnetization 54.5266446
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000128 electrons x Angstroem
Tr[quadrupol] -14265.550637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99677E+01 rms(broyden)= 0.99674E+01
rms(prec ) = 0.10036E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64338525
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408517.79241134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11645752
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01545117
eigenvalues EBANDS = -2194.82022989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97868558 eV
energy without entropy = -434.99413675 energy(sigma->0) = -434.98383597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) : 0.5592636E+02 (-0.1141909E+02)
number of electron 674.0000007 magnetization 66.5367756
augmentation part 198.6211582 magnetization 48.6679452
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.158052 electrons x Angstroem
Tr[quadrupol] -14257.565077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000731 eV
added-field ion interaction 8.782086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68303E+01 rms(broyden)= 0.68301E+01
rms(prec ) = 0.70978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0400
1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.43373855
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407796.46364779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.12989691
PAW double counting = 52093.19277357 -50384.80511766
entropy T*S EENTRO = 0.00130882
eigenvalues EBANDS = -2785.54801874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.05232833 eV
energy without entropy = -379.05363715 energy(sigma->0) = -379.05276460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) :-0.2265946E+03 (-0.2439089E+02)
number of electron 674.0000008 magnetization 64.4382203
augmentation part 188.9267622 magnetization 49.0692706
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -4.071243 electrons x Angstroem
Tr[quadrupol] -14269.584730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.484906 eV
added-field ion interaction -165.481472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11426E+02 rms(broyden)= 0.11426E+02
rms(prec ) = 0.14332E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
1.3033 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1187.68600556
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408530.36065227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.40059793
PAW double counting = 57008.86238459 -55344.42969848
entropy T*S EENTRO = -0.01108497
eigenvalues EBANDS = -2047.80119213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -605.64690177 eV
energy without entropy = -605.63581680 energy(sigma->0) = -605.64320678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.8475834E+02 (-0.1132437E+02)
number of electron 674.0000006 magnetization 62.5705910
augmentation part 198.2525835 magnetization 48.4480486
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 3.640114 electrons x Angstroem
Tr[quadrupol] -14274.882328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.387644 eV
added-field ion interaction 147.957651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91566E+01 rms(broyden)= 0.91557E+01
rms(prec ) = 0.11118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
1.5669 0.4006 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1501.22238981
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408165.14662558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.40210914
PAW double counting = 59459.16251439 -57824.11558695
entropy T*S EENTRO = 0.00637310
eigenvalues EBANDS = -2614.42647865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.88856675 eV
energy without entropy = -520.89493985 energy(sigma->0) = -520.89069111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.1330041E+03 (-0.4955625E+01)
number of electron 674.0000008 magnetization 60.2638127
augmentation part 201.8093773 magnetization 46.2375389
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.178195 electrons x Angstroem
Tr[quadrupol] -14257.706625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000929 eV
added-field ion interaction -5.647998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39220E+01 rms(broyden)= 0.39207E+01
rms(prec ) = 0.49730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7537
1.8470 0.5910 0.4380 0.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00345577
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407783.59339408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.32353518
PAW double counting = 61137.64158229 -59520.89757179
entropy T*S EENTRO = -0.01748835
eigenvalues EBANDS = -2693.35130637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.88444935 eV
energy without entropy = -387.86696100 energy(sigma->0) = -387.87861990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10120
total energy-change (2. order) : 0.1353361E+01 (-0.2532497E+01)
number of electron 674.0000007 magnetization 58.9076048
augmentation part 200.7413534 magnetization 41.5416729
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.357174 electrons x Angstroem
Tr[quadrupol] -14270.796457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003732 eV
added-field ion interaction 9.189473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37405E+01 rms(broyden)= 0.37402E+01
rms(prec ) = 0.46609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
1.9959 0.7315 0.3926 0.3926 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.83812366
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408130.52339169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.37076583
PAW double counting = 61479.53543582 -59856.21285240
entropy T*S EENTRO = 0.00581278
eigenvalues EBANDS = -2365.55172024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.53108824 eV
energy without entropy = -386.53690102 energy(sigma->0) = -386.53302583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9958
total energy-change (2. order) : 0.8750397E+01 (-0.9451809E+00)
number of electron 674.0000007 magnetization 57.4018559
augmentation part 200.8911966 magnetization 40.1193911
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.494910 electrons x Angstroem
Tr[quadrupol] -14266.597220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007166 eV
added-field ion interaction -8.303315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17923E+01 rms(broyden)= 0.17920E+01
rms(prec ) = 0.20866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6895
2.0123 0.6902 0.6902 0.1336 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34190237
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408054.45334645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.46771244
PAW double counting = 61844.23483018 -60224.19641990
entropy T*S EENTRO = -0.00012339
eigenvalues EBANDS = -2412.18198410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.78069085 eV
energy without entropy = -377.78056746 energy(sigma->0) = -377.78064972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) :-0.1547718E+01 (-0.2444383E+00)
number of electron 674.0000007 magnetization 56.1819855
augmentation part 200.7782824 magnetization 39.3960312
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.289753 electrons x Angstroem
Tr[quadrupol] -14268.229850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002456 eV
added-field ion interaction 4.861308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17097E+01 rms(broyden)= 0.17095E+01
rms(prec ) = 0.21205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
2.0127 0.7769 0.7769 0.4189 0.4189 0.1329 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.51123488
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408093.31329163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.08136596
PAW double counting = 61970.39659448 -60350.51814866
entropy T*S EENTRO = 0.00007671
eigenvalues EBANDS = -2386.49297852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.32840877 eV
energy without entropy = -379.32848548 energy(sigma->0) = -379.32843434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10325
total energy-change (2. order) :-0.1110660E-01 (-0.1340053E+00)
number of electron 674.0000007 magnetization 54.6538059
augmentation part 200.8294075 magnetization 38.5146375
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.228636 electrons x Angstroem
Tr[quadrupol] -14266.176324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001529 eV
added-field ion interaction 2.471603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11346E+01 rms(broyden)= 0.11345E+01
rms(prec ) = 0.12012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
2.0253 0.8667 0.8667 0.5756 0.3567 0.3567 0.1330 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.12245672
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408047.57338853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.52427527
PAW double counting = 61951.01463856 -60331.12552616
entropy T*S EENTRO = -0.00778918
eigenvalues EBANDS = -2429.30092007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.33951537 eV
energy without entropy = -379.33172619 energy(sigma->0) = -379.33691898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.2917536E+01 (-0.7381756E-01)
number of electron 674.0000007 magnetization 52.0732111
augmentation part 200.8586951 magnetization 36.2504686
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.221230 electrons x Angstroem
Tr[quadrupol] -14265.682284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001432 eV
added-field ion interaction 10.972387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10222E+01 rms(broyden)= 0.10221E+01
rms(prec ) = 0.10699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
2.0628 0.9669 0.9669 0.8045 0.4162 0.4162 0.1330 0.2358 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.62333804
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408030.77485125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.17126500
PAW double counting = 61949.67793506 -60329.82170194
entropy T*S EENTRO = -0.00095279
eigenvalues EBANDS = -2455.13882124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25705112 eV
energy without entropy = -382.25609833 energy(sigma->0) = -382.25673353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) :-0.3416892E+01 (-0.4372724E-01)
number of electron 674.0000007 magnetization 49.3323121
augmentation part 200.8020457 magnetization 33.9196439
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.246901 electrons x Angstroem
Tr[quadrupol] -14265.653526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001783 eV
added-field ion interaction 7.825649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98853E+00 rms(broyden)= 0.98851E+00
rms(prec ) = 0.11063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
2.0585 1.3021 0.7508 0.7508 0.5896 0.5896 0.3642 0.1330 0.2526 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.47624844
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408045.07563148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80438464
PAW double counting = 62003.51017023 -60383.95784547
entropy T*S EENTRO = -0.00558916
eigenvalues EBANDS = -2438.43241842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.67394323 eV
energy without entropy = -385.66835407 energy(sigma->0) = -385.67208018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.2707042E+01 (-0.7554499E-01)
number of electron 674.0000007 magnetization 45.6060641
augmentation part 200.5507405 magnetization 30.6144615
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.271223 electrons x Angstroem
Tr[quadrupol] -14266.732793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002152 eV
added-field ion interaction 6.168888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85517E+00 rms(broyden)= 0.85515E+00
rms(prec ) = 0.93693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
1.9649 1.9649 0.8051 0.8051 0.8583 0.4777 0.1330 0.3513 0.3513 0.2315
0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.81911937
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408086.66546024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.25319703
PAW double counting = 62016.28427421 -60396.32461040
entropy T*S EENTRO = -0.00382471
eigenvalues EBANDS = -2396.75041846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.38098520 eV
energy without entropy = -388.37716049 energy(sigma->0) = -388.37971029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.4659064E+01 (-0.1423701E+00)
number of electron 674.0000007 magnetization 42.5364717
augmentation part 200.2934694 magnetization 28.5761554
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.228945 electrons x Angstroem
Tr[quadrupol] -14268.300604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001533 eV
added-field ion interaction 4.524193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68430E+00 rms(broyden)= 0.68428E+00
rms(prec ) = 0.73810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7786
2.2307 2.2307 0.8636 0.8636 0.9240 0.5386 0.4196 0.4196 0.1330 0.2717
0.2375 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.17504232
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408137.54515628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.38655747
PAW double counting = 61948.37431080 -60327.37376517
entropy T*S EENTRO = -0.01092106
eigenvalues EBANDS = -2347.05285498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.04004889 eV
energy without entropy = -393.02912783 energy(sigma->0) = -393.03640854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11683
total energy-change (2. order) :-0.3818824E+01 (-0.1095496E+00)
number of electron 674.0000007 magnetization 37.7943339
augmentation part 200.1687026 magnetization 24.9630738
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.145380 electrons x Angstroem
Tr[quadrupol] -14269.816430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction 2.439110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62508E+00 rms(broyden)= 0.62506E+00
rms(prec ) = 0.65026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8191
2.6228 2.6228 0.8795 0.8795 0.9443 0.7164 0.4291 0.4291 0.1330 0.3162
0.2336 0.2336 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09087453
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408174.49295478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.76540450
PAW double counting = 61858.43680088 -60236.67691392
entropy T*S EENTRO = -0.01632471
eigenvalues EBANDS = -2309.97249770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.85887319 eV
energy without entropy = -396.84254848 energy(sigma->0) = -396.85343162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12320
total energy-change (2. order) :-0.4471023E+01 (-0.1758675E+00)
number of electron 674.0000007 magnetization 34.9757923
augmentation part 200.1097835 magnetization 23.8457977
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.013795 electrons x Angstroem
Tr[quadrupol] -14271.980087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.478414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59142E+00 rms(broyden)= 0.59140E+00
rms(prec ) = 0.62142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
2.7750 2.7750 0.9100 0.9100 0.8263 0.8263 0.4307 0.4307 0.3689 0.1330
0.2695 0.2695 0.2117 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17396319
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408218.14708707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.74664921
PAW double counting = 61735.79401737 -60113.33508631
entropy T*S EENTRO = -0.01802820
eigenvalues EBANDS = -2265.55106235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.32989615 eV
energy without entropy = -401.31186795 energy(sigma->0) = -401.32388675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.2259672E+01 (-0.5782083E-01)
number of electron 674.0000007 magnetization 29.4922560
augmentation part 200.0673628 magnetization 19.3182737
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.118552 electrons x Angstroem
Tr[quadrupol] -14272.804211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction -5.172419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51563E+00 rms(broyden)= 0.51562E+00
rms(prec ) = 0.53733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
4.1607 2.3009 1.2062 1.2062 0.7775 0.7775 0.6468 0.4448 0.4448 0.3516
0.1330 0.2759 0.2311 0.2132 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47955346
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408234.97622476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.05864876
PAW double counting = 61700.91410798 -60078.49469783
entropy T*S EENTRO = -0.01055439
eigenvalues EBANDS = -2244.56713967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58956844 eV
energy without entropy = -403.57901405 energy(sigma->0) = -403.58605031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12559
total energy-change (2. order) :-0.3888750E+01 (-0.1621031E+00)
number of electron 674.0000007 magnetization 25.2391272
augmentation part 199.9462485 magnetization 17.4151247
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.238603 electrons x Angstroem
Tr[quadrupol] -14274.606550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001666 eV
added-field ion interaction -8.986457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54971E+00 rms(broyden)= 0.54969E+00
rms(prec ) = 0.58010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
4.6123 2.3931 1.2798 1.2798 0.8116 0.8116 0.6376 0.4826 0.4826 0.3772
0.1330 0.3073 0.2362 0.2362 0.2082 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.66426080
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408263.69005596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.06639835
PAW double counting = 61675.06413308 -60053.13423903
entropy T*S EENTRO = -0.02805506
eigenvalues EBANDS = -2212.42749856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.47831837 eV
energy without entropy = -407.45026331 energy(sigma->0) = -407.46896669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11851
total energy-change (2. order) :-0.2591636E+01 (-0.8062504E-01)
number of electron 674.0000007 magnetization 24.8264417
augmentation part 199.8864579 magnetization 19.0746869
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.374157 electrons x Angstroem
Tr[quadrupol] -14275.569304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004096 eV
added-field ion interaction -14.091816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56106E+00 rms(broyden)= 0.56105E+00
rms(prec ) = 0.57543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8753
4.6518 2.2690 1.2600 1.2600 0.8151 0.8151 0.4564 0.6904 0.4719 0.4719
0.3827 0.1330 0.3149 0.2429 0.2429 0.2094 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.55647194
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408274.77877444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.95768791
PAW double counting = 61581.02569708 -59958.81562194
entropy T*S EENTRO = -0.02930186
eigenvalues EBANDS = -2196.99285145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06995476 eV
energy without entropy = -410.04065290 energy(sigma->0) = -410.06018748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10691
total energy-change (2. order) :-0.4240487E+00 (-0.3871468E-02)
number of electron 674.0000007 magnetization 25.2203169
augmentation part 199.8798673 magnetization 19.6845772
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.385598 electrons x Angstroem
Tr[quadrupol] -14275.690898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004350 eV
added-field ion interaction -13.372234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55672E+00 rms(broyden)= 0.55672E+00
rms(prec ) = 0.57061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
4.6393 2.2255 1.0800 1.2594 1.2594 0.8248 0.8248 0.7036 0.4777 0.4777
0.3853 0.3192 0.1330 0.2431 0.2431 0.2091 0.1915 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.27579900
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408275.47323995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57032837
PAW double counting = 61568.51101030 -59946.24528919
entropy T*S EENTRO = -0.02847277
eigenvalues EBANDS = -2197.11087724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49400349 eV
energy without entropy = -410.46553072 energy(sigma->0) = -410.48451256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10486
total energy-change (2. order) : 0.1889301E+00 (-0.8305214E-03)
number of electron 674.0000007 magnetization 28.7611428
augmentation part 199.8872633 magnetization 22.9865192
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.377080 electrons x Angstroem
Tr[quadrupol] -14275.637345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004160 eV
added-field ion interaction -11.951753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54814E+00 rms(broyden)= 0.54814E+00
rms(prec ) = 0.56149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9469
5.0294 2.5216 2.1879 1.2730 1.2730 0.8412 0.8412 0.7288 0.5054 0.5054
0.3842 0.1330 0.3253 0.2893 0.2893 0.2312 0.2312 0.2096 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.69647024
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408274.50360178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73219950
PAW double counting = 61577.43608898 -59955.19864416
entropy T*S EENTRO = -0.02976993
eigenvalues EBANDS = -2199.44455426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30507342 eV
energy without entropy = -410.27530349 energy(sigma->0) = -410.29515011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14361
total energy-change (2. order) : 0.1283165E+01 (-0.2720800E-01)
number of electron 674.0000007 magnetization 31.3844641
augmentation part 199.9398901 magnetization 23.3698483
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.332153 electrons x Angstroem
Tr[quadrupol] -14274.986677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003228 eV
added-field ion interaction -9.536761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52183E+00 rms(broyden)= 0.52182E+00
rms(prec ) = 0.54344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0382
5.7006 3.9869 2.1740 1.3196 1.3196 0.8438 0.8438 0.7333 0.6585 0.4625
0.4625 0.3938 0.3653 0.1330 0.2979 0.2495 0.2406 0.2098 0.1930 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.11239412
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408269.59414118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.03046251
PAW double counting = 61627.81479853 -60005.55137231
entropy T*S EENTRO = -0.02220511
eigenvalues EBANDS = -2206.81858295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.02190839 eV
energy without entropy = -408.99970328 energy(sigma->0) = -409.01450669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14531
total energy-change (2. order) :-0.4706920E+00 (-0.1859592E-01)
number of electron 674.0000007 magnetization 35.8483931
augmentation part 199.9548655 magnetization 26.5119322
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.338748 electrons x Angstroem
Tr[quadrupol] -14274.808970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003357 eV
added-field ion interaction -9.726102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54498E+00 rms(broyden)= 0.54497E+00
rms(prec ) = 0.55798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
5.4518 5.5046 2.1907 1.3561 1.3561 0.8503 0.8503 0.7018 0.7018 0.4780
0.4780 0.4149 0.3728 0.1330 0.3163 0.2469 0.2469 0.2248 0.2106 0.1933
0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.92292397
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408268.16034017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.98385175
PAW double counting = 61628.07215992 -60005.65947629
entropy T*S EENTRO = -0.01003872
eigenvalues EBANDS = -2208.64841890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49260044 eV
energy without entropy = -409.48256172 energy(sigma->0) = -409.48925420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13471
total energy-change (2. order) : 0.4617623E+00 (-0.1142768E-01)
number of electron 674.0000007 magnetization 27.3448987
augmentation part 199.9323118 magnetization 16.9532961
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.301246 electrons x Angstroem
Tr[quadrupol] -14274.150163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002655 eV
added-field ion interaction -10.446953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69713E+00 rms(broyden)= 0.69712E+00
rms(prec ) = 0.70488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
6.8497 2.1306 1.5105 1.5105 1.3610 1.3610 0.8384 0.8384 0.7527 0.7527
0.4874 0.4874 0.4274 0.3438 0.3438 0.1330 0.2592 0.2592 0.2370 0.2100
0.1929 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.20277509
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408260.95320611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.77768024
PAW double counting = 61663.09475781 -60040.66334917
entropy T*S EENTRO = -0.00469917
eigenvalues EBANDS = -2215.49153486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03083816 eV
energy without entropy = -409.02613899 energy(sigma->0) = -409.02927177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15371
total energy-change (2. order) :-0.1850128E+01 (-0.5937951E-01)
number of electron 674.0000007 magnetization 22.6409877
augmentation part 199.9398394 magnetization 14.7261597
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.409487 electrons x Angstroem
Tr[quadrupol] -14275.432290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004905 eV
added-field ion interaction -14.200664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53667E+00 rms(broyden)= 0.53666E+00
rms(prec ) = 0.55036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
9.3144 2.1186 1.8272 1.8272 1.4703 1.4703 0.8488 0.8488 0.8733 0.8733
0.4860 0.4860 0.4910 0.3702 0.3702 0.1330 0.2994 0.2604 0.2414 0.2414
0.2099 0.1929 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.44681378
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408270.51140938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71286594
PAW double counting = 61577.22992916 -59954.92093577
entropy T*S EENTRO = -0.02031455
eigenvalues EBANDS = -2201.82465296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.88096577 eV
energy without entropy = -410.86065122 energy(sigma->0) = -410.87419425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15392
total energy-change (2. order) :-0.1441311E+01 (-0.4957640E-01)
number of electron 674.0000007 magnetization 19.3047211
augmentation part 199.9084515 magnetization 13.7359222
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.450416 electrons x Angstroem
Tr[quadrupol] -14276.181959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005935 eV
added-field ion interaction -12.932306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67583E+00 rms(broyden)= 0.67582E+00
rms(prec ) = 0.70242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
11.0361 1.9871 1.9871 2.1314 1.5570 1.5570 0.9473 0.9473 0.8449 0.8449
0.4933 0.4933 0.4812 0.3797 0.3797 0.1330 0.3103 0.2684 0.2461 0.2409
0.2098 0.1764 0.1925 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.71414217
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408267.47399911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36275601
PAW double counting = 61526.92040329 -59904.70975493
entropy T*S EENTRO = -0.02988186
eigenvalues EBANDS = -2206.11268055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32227698 eV
energy without entropy = -412.29239512 energy(sigma->0) = -412.31231636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14225
total energy-change (2. order) :-0.7518507E+00 (-0.2103233E-01)
number of electron 674.0000007 magnetization 13.8902327
augmentation part 199.8988300 magnetization 9.6742194
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.465920 electrons x Angstroem
Tr[quadrupol] -14276.116218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006351 eV
added-field ion interaction -11.987338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61039E+00 rms(broyden)= 0.61038E+00
rms(prec ) = 0.62551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
13.6043 2.0283 2.0283 2.1386 1.6194 1.6194 1.0193 1.0193 0.8311 0.8311
0.5343 0.5343 0.4581 0.4581 0.4334 0.3522 0.1330 0.3127 0.2541 0.2541
0.2374 0.2100 0.1930 0.1749 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.65869412
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408247.73419082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46634632
PAW double counting = 61504.75663804 -59882.63211775
entropy T*S EENTRO = -0.02190700
eigenvalues EBANDS = -2226.57432863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.07412771 eV
energy without entropy = -413.05222071 energy(sigma->0) = -413.06682538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14107
total energy-change (2. order) :-0.6380957E+00 (-0.1676657E-01)
number of electron 674.0000007 magnetization 8.4173643
augmentation part 199.9303420 magnetization 6.0925373
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.474883 electrons x Angstroem
Tr[quadrupol] -14275.887482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006597 eV
added-field ion interaction -12.217938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53660E+00 rms(broyden)= 0.53660E+00
rms(prec ) = 0.54850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
15.6851 2.1097 1.9052 1.9052 1.6474 1.6474 1.0840 1.0840 0.8240 0.8240
0.5929 0.5929 0.4530 0.4530 0.4382 0.1330 0.3457 0.3240 0.2594 0.2594
0.2461 0.2415 0.2099 0.1930 0.1769 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.42784808
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408220.61283184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57405780
PAW double counting = 61479.32718484 -59857.38040766
entropy T*S EENTRO = 0.00697428
eigenvalues EBANDS = -2253.06178694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71222344 eV
energy without entropy = -413.71919771 energy(sigma->0) = -413.71454820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13616
total energy-change (2. order) :-0.6204093E+00 (-0.1401902E-01)
number of electron 674.0000007 magnetization 7.8845064
augmentation part 199.9901063 magnetization 6.4312653
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.481121 electrons x Angstroem
Tr[quadrupol] -14275.795670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006772 eV
added-field ion interaction -10.942952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31407E+00 rms(broyden)= 0.31406E+00
rms(prec ) = 0.32442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
15.7694 2.0957 1.9046 1.9046 1.6352 1.6352 1.0895 1.0895 0.8245 0.8245
0.5934 0.5934 0.4474 0.4474 0.4391 0.3396 0.3250 0.1330 0.2464 0.2464
0.2411 0.2411 0.2097 0.1930 0.1748 0.1703 0.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.70265927
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408197.18215615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74787905
PAW double counting = 61459.25644462 -59837.56067628
entropy T*S EENTRO = 0.01606367
eigenvalues EBANDS = -2277.31958495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33263276 eV
energy without entropy = -414.34869643 energy(sigma->0) = -414.33798732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) :-0.2244604E+00 (-0.5512607E-03)
number of electron 674.0000007 magnetization 7.4783887
augmentation part 200.0022841 magnetization 6.0980860
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.477765 electrons x Angstroem
Tr[quadrupol] -14275.753043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006678 eV
added-field ion interaction -9.441151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28003E+00 rms(broyden)= 0.28003E+00
rms(prec ) = 0.28811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
15.9525 1.9761 1.9761 1.9920 1.5694 1.5694 1.1238 1.1238 0.8216 0.8216
0.6211 0.6211 0.5808 0.5808 0.4593 0.4593 0.4060 0.3609 0.1330 0.3141
0.2572 0.2572 0.2392 0.2470 0.2099 0.1930 0.1779 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20455390
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408192.03744411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49132872
PAW double counting = 61463.95011788 -59842.35008943
entropy T*S EENTRO = 0.01458335
eigenvalues EBANDS = -2283.83688143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55709312 eV
energy without entropy = -414.57167647 energy(sigma->0) = -414.56195424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11026
total energy-change (2. order) :-0.1687599E+00 (-0.9686360E-03)
number of electron 674.0000007 magnetization 6.4062997
augmentation part 200.0338883 magnetization 5.1220187
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.452817 electrons x Angstroem
Tr[quadrupol] -14274.627630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005999 eV
added-field ion interaction -25.160581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25897E+00 rms(broyden)= 0.25897E+00
rms(prec ) = 0.26861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
16.9555 1.9857 1.9857 1.9752 1.9752 1.3038 1.3038 1.3677 0.9451 0.9451
0.8018 0.8018 0.5934 0.5934 0.4739 0.4739 0.3814 0.3814 0.1330 0.3170
0.2810 0.2589 0.2506 0.2383 0.2099 0.1929 0.1957 0.1779 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.48580364
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408178.00399274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25153717
PAW double counting = 61486.21232147 -59864.86863610
entropy T*S EENTRO = 0.01270679
eigenvalues EBANDS = -2281.82233124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72585300 eV
energy without entropy = -414.73855979 energy(sigma->0) = -414.73008860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13078
total energy-change (2. order) :-0.3363896E+00 (-0.3647155E-02)
number of electron 674.0000007 magnetization 4.4992109
augmentation part 200.1085073 magnetization 3.4158388
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.395319 electrons x Angstroem
Tr[quadrupol] -14273.926971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004572 eV
added-field ion interaction -13.709356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18524E+00 rms(broyden)= 0.18523E+00
rms(prec ) = 0.19241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
18.9431 2.4844 2.4844 1.7865 1.7865 1.4541 1.4541 1.2581 0.9390 0.9390
0.7674 0.7674 0.6327 0.6327 0.4847 0.4847 0.4090 0.4090 0.3665 0.1330
0.3082 0.2655 0.2382 0.2563 0.2490 0.2100 0.1930 0.1782 0.1755 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.93845505
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408138.68161350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69886559
PAW double counting = 61541.31739154 -59920.61095070
entropy T*S EENTRO = 0.00899973
eigenvalues EBANDS = -2331.74012829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06224257 eV
energy without entropy = -415.07124230 energy(sigma->0) = -415.06524248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13045
total energy-change (2. order) :-0.2939538E+00 (-0.3527890E-02)
number of electron 674.0000007 magnetization 2.8257521
augmentation part 200.1631158 magnetization 2.1059214
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.330533 electrons x Angstroem
Tr[quadrupol] -14273.145312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003196 eV
added-field ion interaction -7.517872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11784E+00 rms(broyden)= 0.11783E+00
rms(prec ) = 0.13024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
20.3319 2.7739 2.7739 1.6755 1.6755 1.4873 1.4873 1.2491 0.9578 0.9578
0.7722 0.7722 0.6957 0.6957 0.5205 0.5205 0.4891 0.3921 0.3921 0.1330
0.3438 0.3089 0.2603 0.2382 0.2527 0.2499 0.2100 0.1930 0.1782 0.1742
0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.13131514
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408103.37438381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.19728674
PAW double counting = 61566.02888443 -59945.71515940
entropy T*S EENTRO = 0.00429985
eigenvalues EBANDS = -2372.63517737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35619641 eV
energy without entropy = -415.36049626 energy(sigma->0) = -415.35762969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12322
total energy-change (2. order) :-0.1990048E+00 (-0.2362121E-02)
number of electron 674.0000007 magnetization 1.8565061
augmentation part 200.1985401 magnetization 1.5007953
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.280332 electrons x Angstroem
Tr[quadrupol] -14272.320282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002299 eV
added-field ion interaction -3.030443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86672E-01 rms(broyden)= 0.86665E-01
rms(prec ) = 0.94774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
20.8076 2.8706 2.8706 1.6635 1.6635 1.4968 1.4968 1.2942 0.9429 0.9429
0.7806 0.7806 0.7256 0.7256 0.5627 0.5627 0.4841 0.4841 0.3899 0.3693
0.1330 0.3116 0.3116 0.2570 0.2570 0.2384 0.2471 0.2100 0.1930 0.1782
0.1742 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61964101
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408072.28918263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87578234
PAW double counting = 61568.83999791 -59948.65436914
entropy T*S EENTRO = 0.00094100
eigenvalues EBANDS = -2407.95474970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55520121 eV
energy without entropy = -415.55614221 energy(sigma->0) = -415.55551488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11789
total energy-change (2. order) :-0.1807807E+00 (-0.1668226E-02)
number of electron 674.0000007 magnetization 1.3384118
augmentation part 200.2138606 magnetization 1.2221662
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.219092 electrons x Angstroem
Tr[quadrupol] -14271.152414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001404 eV
added-field ion interaction -8.251613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87194E-01 rms(broyden)= 0.87190E-01
rms(prec ) = 0.10101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
21.2126 3.0063 3.0063 1.5071 1.5071 1.5766 1.5267 1.5267 1.0096 1.0096
0.8449 0.8449 0.7998 0.7998 0.5993 0.5993 0.5051 0.5051 0.4015 0.3717
0.3717 0.1330 0.3109 0.2794 0.2567 0.2567 0.2385 0.2447 0.2100 0.1930
0.1782 0.1742 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39936584
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408047.66312607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63605149
PAW double counting = 61566.99029307 -59946.79548900
entropy T*S EENTRO = 0.00003444
eigenvalues EBANDS = -2427.30984973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73598196 eV
energy without entropy = -415.73601640 energy(sigma->0) = -415.73599344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11650
total energy-change (2. order) :-0.1564038E+00 (-0.1484699E-02)
number of electron 674.0000007 magnetization 0.9655060
augmentation part 200.2164321 magnetization 0.9647382
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.167024 electrons x Angstroem
Tr[quadrupol] -14270.212506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000816 eV
added-field ion interaction -8.283929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90491E-01 rms(broyden)= 0.90488E-01
rms(prec ) = 0.10395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
21.7419 3.1908 3.1908 2.1390 1.5201 1.5201 1.4149 1.4149 1.0836 1.0836
0.9052 0.9052 0.7793 0.7793 0.5994 0.5994 0.5064 0.5064 0.4575 0.3785
0.3785 0.1330 0.3150 0.3054 0.2580 0.2580 0.2468 0.2385 0.2100 0.1930
0.2150 0.1782 0.1742 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.36763769
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408026.14704322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45946305
PAW double counting = 61562.38202979 -59942.07285345
entropy T*S EENTRO = 0.00001650
eigenvalues EBANDS = -2448.88837416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89238579 eV
energy without entropy = -415.89240229 energy(sigma->0) = -415.89239129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11502
total energy-change (2. order) :-0.9671510E-01 (-0.1146320E-02)
number of electron 674.0000007 magnetization 0.6770587
augmentation part 200.2152170 magnetization 0.7456799
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.133228 electrons x Angstroem
Tr[quadrupol] -14269.463609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000519 eV
added-field ion interaction -7.005236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71100E-01 rms(broyden)= 0.71097E-01
rms(prec ) = 0.78111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
22.2728 3.1823 3.1823 2.5733 1.5262 1.5262 1.4462 1.4462 1.2029 1.0341
0.9090 0.9090 0.7692 0.7692 0.6081 0.6081 0.6002 0.4964 0.4964 0.3844
0.3844 0.3473 0.1330 0.3101 0.2748 0.2587 0.2383 0.2510 0.2486 0.2100
0.1930 0.1782 0.1746 0.1722 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.64662808
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -408007.62385804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34552855
PAW double counting = 61557.19423100 -59936.76334778
entropy T*S EENTRO = -0.00029019
eigenvalues EBANDS = -2468.79473052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98910089 eV
energy without entropy = -415.98881070 energy(sigma->0) = -415.98900416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11153
total energy-change (2. order) :-0.8863292E-01 (-0.6975154E-03)
number of electron 674.0000007 magnetization 0.4612951
augmentation part 200.2126180 magnetization 0.5636179
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.118154 electrons x Angstroem
Tr[quadrupol] -14268.949701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction -6.212626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53215E-01 rms(broyden)= 0.53214E-01
rms(prec ) = 0.55617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
22.5748 3.5116 2.7788 2.7788 1.5260 1.5260 1.4667 1.4667 1.3390 1.0112
0.8951 0.8951 0.7676 0.7676 0.7277 0.6356 0.6356 0.4973 0.4973 0.4024
0.4024 0.1330 0.3598 0.3235 0.3113 0.2676 0.2556 0.2556 0.2386 0.2444
0.2100 0.1930 0.1782 0.1742 0.1714 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.43934857
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407994.73453580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24501496
PAW double counting = 61550.43196731 -59929.89182255
entropy T*S EENTRO = 0.00006349
eigenvalues EBANDS = -2482.57450780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07773381 eV
energy without entropy = -416.07779730 energy(sigma->0) = -416.07775498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10951
total energy-change (2. order) :-0.8110989E-01 (-0.4163309E-03)
number of electron 674.0000007 magnetization 0.4499030
augmentation part 200.2141264 magnetization 0.5626175
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.113411 electrons x Angstroem
Tr[quadrupol] -14268.608424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -5.624902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42319E-01 rms(broyden)= 0.42319E-01
rms(prec ) = 0.45230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
22.7558 4.4544 2.8608 2.8608 1.5254 1.5254 1.5500 1.4675 1.4675 1.0925
1.0925 0.8861 0.8861 0.7667 0.7667 0.6398 0.6398 0.5673 0.5091 0.5091
0.3876 0.3876 0.3739 0.1330 0.3141 0.3030 0.2611 0.2569 0.2384 0.2491
0.2440 0.2100 0.1930 0.1782 0.1742 0.1713 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.02710498
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407985.58432425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14875051
PAW double counting = 61546.58670178 -59925.99180223
entropy T*S EENTRO = -0.00001800
eigenvalues EBANDS = -2492.35199450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15884370 eV
energy without entropy = -416.15882570 energy(sigma->0) = -416.15883770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12602
total energy-change (2. order) :-0.1231298E+00 (-0.1658552E-02)
number of electron 674.0000007 magnetization 0.4479016
augmentation part 200.2093930 magnetization 0.4807014
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.102720 electrons x Angstroem
Tr[quadrupol] -14267.804250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -4.788178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35837E-01 rms(broyden)= 0.35837E-01
rms(prec ) = 0.39059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
22.7637 5.2571 2.8164 2.8164 1.5260 1.5260 1.6726 1.4362 1.4362 1.2963
1.2963 0.8890 0.8890 0.7638 0.7638 0.6276 0.6276 0.6141 0.5162 0.5162
0.4695 0.3856 0.3856 0.3627 0.1330 0.3124 0.3020 0.2614 0.2539 0.2513
0.2385 0.2422 0.2100 0.1930 0.1782 0.1742 0.1714 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86389615
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407967.16921203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01308014
PAW double counting = 61549.62572025 -59928.97899394
entropy T*S EENTRO = 0.00021597
eigenvalues EBANDS = -2511.64341807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28197354 eV
energy without entropy = -416.28218951 energy(sigma->0) = -416.28204553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11790
total energy-change (2. order) :-0.5338940E-01 (-0.6001668E-03)
number of electron 674.0000007 magnetization 0.3037191
augmentation part 200.2091189 magnetization 0.2950844
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.100801 electrons x Angstroem
Tr[quadrupol] -14267.326876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction -4.397965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27762E-01 rms(broyden)= 0.27761E-01
rms(prec ) = 0.29526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
22.7655 6.7989 2.9297 2.9297 2.1916 1.5267 1.5267 1.4420 1.4420 1.3547
1.3547 0.8949 0.8949 0.7713 0.7713 0.7295 0.6284 0.6284 0.6106 0.5032
0.5032 0.3889 0.3889 0.3732 0.1330 0.3255 0.3097 0.2941 0.2100 0.2607
0.2553 0.2501 0.2385 0.2427 0.1930 0.1782 0.1742 0.1713 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25412065
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407956.10315874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94650161
PAW double counting = 61556.53474014 -59935.92232398
entropy T*S EENTRO = -0.00010573
eigenvalues EBANDS = -2523.05187489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33536294 eV
energy without entropy = -416.33525720 energy(sigma->0) = -416.33532769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11912
total energy-change (2. order) :-0.7723724E-01 (-0.6396500E-03)
number of electron 674.0000007 magnetization 0.2020076
augmentation part 200.2108033 magnetization 0.1782078
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.108199 electrons x Angstroem
Tr[quadrupol] -14266.944544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -4.720731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23503E-01 rms(broyden)= 0.23502E-01
rms(prec ) = 0.26626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
22.7894 8.3731 3.0665 3.0665 2.3683 1.5267 1.5267 1.4621 1.4621 1.4977
1.0371 0.8954 0.8954 0.9343 0.7733 0.7733 0.6949 0.6219 0.6219 0.5009
0.5009 0.4685 0.3869 0.3869 0.3650 0.1330 0.3121 0.3089 0.2757 0.2100
0.2612 0.2544 0.2501 0.2385 0.2423 0.1930 0.1782 0.1742 0.1713 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93130953
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407947.51298702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85176768
PAW double counting = 61562.27970725 -59941.73530637
entropy T*S EENTRO = 0.00005599
eigenvalues EBANDS = -2531.23388523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41260018 eV
energy without entropy = -416.41265617 energy(sigma->0) = -416.41261884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.5810191E-01 (-0.2086524E-03)
number of electron 674.0000007 magnetization 0.1295242
augmentation part 200.2094254 magnetization 0.1054786
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.119700 electrons x Angstroem
Tr[quadrupol] -14266.860157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -5.222499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15821E-01 rms(broyden)= 0.15820E-01
rms(prec ) = 0.17801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
22.7620 9.7956 3.0404 3.0404 2.5147 1.5265 1.5265 1.5594 1.4753 1.4753
1.0851 1.0851 0.8936 0.8936 0.7709 0.7709 0.7914 0.6217 0.6217 0.5313
0.5053 0.5053 0.3916 0.3916 0.1330 0.3634 0.3527 0.3120 0.2969 0.2100
0.2625 0.2562 0.2491 0.2491 0.2385 0.2422 0.1930 0.1782 0.1742 0.1713
0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42946516
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407946.06254465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79007643
PAW double counting = 61561.52003612 -59940.98187698
entropy T*S EENTRO = -0.00003873
eigenvalues EBANDS = -2532.17255743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47070209 eV
energy without entropy = -416.47066336 energy(sigma->0) = -416.47068918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10962
total energy-change (2. order) :-0.4826665E-01 (-0.1147555E-03)
number of electron 674.0000007 magnetization 0.0802178
augmentation part 200.2069112 magnetization 0.0623951
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.134675 electrons x Angstroem
Tr[quadrupol] -14266.861939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000531 eV
added-field ion interaction -5.875880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12853E-01 rms(broyden)= 0.12852E-01
rms(prec ) = 0.16244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
22.8177 10.7283 3.0609 3.0609 2.6963 1.5264 1.5264 1.4806 1.4806 1.3859
1.1984 1.1984 0.8881 0.8881 0.9522 0.7693 0.7693 0.6362 0.6362 0.5573
0.5573 0.5088 0.5088 0.3870 0.3870 0.3723 0.1330 0.3243 0.3100 0.2981
0.2100 0.2616 0.2537 0.2522 0.2385 0.2437 0.2411 0.1930 0.1782 0.1742
0.1713 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.77597265
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407946.95565818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74765209
PAW double counting = 61558.97101862 -59938.41496062
entropy T*S EENTRO = 0.00008227
eigenvalues EBANDS = -2530.64981356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51896874 eV
energy without entropy = -416.51905101 energy(sigma->0) = -416.51899616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) :-0.3582047E-01 (-0.4931100E-04)
number of electron 674.0000007 magnetization 0.0311115
augmentation part 200.2047323 magnetization 0.0191345
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.146078 electrons x Angstroem
Tr[quadrupol] -14266.902721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000624 eV
added-field ion interaction -6.373385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10255E-01 rms(broyden)= 0.10255E-01
rms(prec ) = 0.13376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
22.9104 11.2811 3.1146 3.1146 2.7200 1.5265 1.5265 1.4679 1.4679 1.5146
1.5146 1.1007 1.1007 0.8901 0.8901 0.7703 0.7703 0.6414 0.6414 0.6185
0.6185 0.5040 0.5040 0.4229 0.3894 0.3894 0.3629 0.1330 0.3219 0.3099
0.2953 0.2100 0.2618 0.2542 0.2511 0.2385 0.2435 0.2407 0.1930 0.1782
0.1742 0.1713 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.27837388
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407948.61250580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71828686
PAW double counting = 61558.93714840 -59938.38296758
entropy T*S EENTRO = 0.00004392
eigenvalues EBANDS = -2528.49990690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55478921 eV
energy without entropy = -416.55483313 energy(sigma->0) = -416.55480385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.2640850E-01 (-0.2833383E-04)
number of electron 674.0000007 magnetization -0.0010338
augmentation part 200.2026862 magnetization -0.0048370
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.156497 electrons x Angstroem
Tr[quadrupol] -14266.969180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000717 eV
added-field ion interaction -6.827983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63740E-02 rms(broyden)= 0.63734E-02
rms(prec ) = 0.76764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
22.9816 11.5092 3.1999 3.1999 2.5594 1.5265 1.5265 1.7983 1.7983 1.4627
1.4627 1.0967 1.0967 0.8908 0.8908 0.7705 0.7705 0.6693 0.6693 0.6397
0.6397 0.5327 0.5054 0.5054 0.3898 0.3898 0.3619 0.1330 0.3324 0.3109
0.3092 0.2937 0.2100 0.2616 0.2538 0.2516 0.2385 0.2432 0.2410 0.1930
0.1782 0.1742 0.1713 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.82368331
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407950.77569814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69841452
PAW double counting = 61558.46936574 -59937.91515482
entropy T*S EENTRO = -0.00000004
eigenvalues EBANDS = -2525.88854629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58119771 eV
energy without entropy = -416.58119767 energy(sigma->0) = -416.58119770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9582
total energy-change (2. order) :-0.9771157E-02 (-0.1058532E-04)
number of electron 674.0000007 magnetization 0.0109717
augmentation part 200.2030610 magnetization 0.0155896
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.163885 electrons x Angstroem
Tr[quadrupol] -14267.022679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000786 eV
added-field ion interaction -7.150303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50177E-02 rms(broyden)= 0.50174E-02
rms(prec ) = 0.61995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
23.0713 11.5374 2.6707 2.4850 2.4850 1.5612 1.5612 1.5007 1.5007 1.1821
0.7781 0.7781 0.9840 0.7100 0.7100 0.6587 0.6587 0.6974 0.6275 0.6275
0.5279 0.4416 0.3700 0.3700 0.1535 0.1648 0.1716 0.1761 0.1778 0.1931
0.2119 0.3216 0.3101 0.2974 0.2870 0.2637 0.2405 0.2437 0.2502 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50129442
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407952.35066847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69250079
PAW double counting = 61557.33770466 -59936.78184824
entropy T*S EENTRO = 0.00001594
eigenvalues EBANDS = -2523.99670597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59096887 eV
energy without entropy = -416.59098481 energy(sigma->0) = -416.59097418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8419
total energy-change (2. order) :-0.3016885E-02 (-0.4654313E-05)
number of electron 674.0000007 magnetization -0.0076504
augmentation part 200.2022194 magnetization -0.0063267
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.166698 electrons x Angstroem
Tr[quadrupol] -14267.072550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000813 eV
added-field ion interaction -6.775678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45005E-02 rms(broyden)= 0.45003E-02
rms(prec ) = 0.56751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
23.0366 11.7559 2.7639 2.5752 2.5752 1.5595 1.5595 1.5461 1.5461 1.1750
1.1750 0.7979 0.7979 0.8694 0.7181 0.7181 0.6391 0.6391 0.6608 0.6608
0.5352 0.5352 0.3751 0.3751 0.3597 0.1558 0.1649 0.1716 0.1764 0.1779
0.3128 0.3039 0.2958 0.2121 0.1931 0.2637 0.2589 0.2403 0.2437 0.2527
0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.87589208
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407953.23680660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69457966
PAW double counting = 61556.18252660 -59935.61415119
entropy T*S EENTRO = 0.00000492
eigenvalues EBANDS = -2523.50276921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59398575 eV
energy without entropy = -416.59399067 energy(sigma->0) = -416.59398739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8388
total energy-change (2. order) :-0.4191143E-02 (-0.4885819E-05)
number of electron 674.0000007 magnetization -0.0239055
augmentation part 200.2026825 magnetization -0.0187016
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.171587 electrons x Angstroem
Tr[quadrupol] -14267.141087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000861 eV
added-field ion interaction -6.462442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37264E-02 rms(broyden)= 0.37262E-02
rms(prec ) = 0.46773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
23.0333 11.9006 2.9544 2.6031 2.6031 1.5563 1.5563 1.6080 1.6080 1.3027
1.3027 1.0494 0.8014 0.8014 0.7166 0.7166 0.6393 0.6393 0.6614 0.6614
0.5536 0.5536 0.4571 0.3736 0.3625 0.1509 0.3332 0.1648 0.1715 0.1758
0.1779 0.1931 0.2123 0.3146 0.3059 0.2949 0.2639 0.2591 0.2404 0.2437
0.2532 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.18907946
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407954.51946811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69344701
PAW double counting = 61555.53095553 -59934.96343543
entropy T*S EENTRO = -0.00000760
eigenvalues EBANDS = -2522.53548577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59817690 eV
energy without entropy = -416.59816930 energy(sigma->0) = -416.59817436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8036
total energy-change (2. order) :-0.2201865E-02 (-0.3627139E-05)
number of electron 674.0000007 magnetization -0.0354821
augmentation part 200.2031205 magnetization -0.0266707
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.175583 electrons x Angstroem
Tr[quadrupol] -14267.231675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000902 eV
added-field ion interaction -5.565211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25171E-02 rms(broyden)= 0.25169E-02
rms(prec ) = 0.28515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
23.0691 11.9823 3.6300 2.5166 2.5166 1.5543 1.5543 1.8415 1.6029 1.6029
1.2113 1.2113 0.7928 0.7928 0.7223 0.7223 0.6360 0.6360 0.6832 0.6832
0.6077 0.5574 0.5243 0.3745 0.3745 0.3634 0.1519 0.1648 0.1716 0.1759
0.1781 0.1931 0.2123 0.3197 0.3089 0.2966 0.2890 0.2638 0.2541 0.2507
0.2402 0.2458 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.08626982
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407955.62130283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69377104
PAW double counting = 61554.90567132 -59934.33743221
entropy T*S EENTRO = 0.00000802
eigenvalues EBANDS = -2522.33410193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60037876 eV
energy without entropy = -416.60038678 energy(sigma->0) = -416.60038143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7337
total energy-change (2. order) :-0.1148359E-02 (-0.2168859E-05)
number of electron 674.0000007 magnetization -0.0379233
augmentation part 200.2030474 magnetization -0.0260883
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.179988 electrons x Angstroem
Tr[quadrupol] -14266.963996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000948 eV
added-field ion interaction -11.611977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27437E-02 rms(broyden)= 0.27435E-02
rms(prec ) = 0.34086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
23.0969 12.0335 4.1118 2.4082 2.4082 2.4182 1.5241 1.5241 1.5768 1.5768
1.1932 1.1932 0.8187 0.8187 0.7330 0.7330 0.7527 0.7527 0.6324 0.6324
0.6020 0.6020 0.5271 0.4293 0.1250 0.3765 0.3641 0.3541 0.1648 0.1714
0.1748 0.1781 0.1931 0.2122 0.3179 0.3083 0.2962 0.2791 0.2638 0.2543
0.2402 0.2505 0.2475 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.03945891
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407956.48350387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69497142
PAW double counting = 61554.37916099 -59933.80818708
entropy T*S EENTRO = 0.00001948
eigenvalues EBANDS = -2515.43018496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60152712 eV
energy without entropy = -416.60154660 energy(sigma->0) = -416.60153361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6728
total energy-change (2. order) :-0.5891843E-03 (-0.9050372E-06)
number of electron 674.0000007 magnetization -0.0395336
augmentation part 200.2029432 magnetization -0.0273098
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.182333 electrons x Angstroem
Tr[quadrupol] -14266.841889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000973 eV
added-field ion interaction -14.483337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21036E-02 rms(broyden)= 0.21035E-02
rms(prec ) = 0.24680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
18.1412 10.8169 3.9920 1.9915 1.9915 2.2719 2.2719 1.5485 1.1332 1.1332
0.9827 0.9827 0.8088 0.8088 0.7632 0.7037 0.7037 0.5935 0.5935 0.4754
0.4159 0.3946 0.3647 0.1461 0.1648 0.1934 0.1798 0.1718 0.1746 0.3340
0.3171 0.2980 0.2904 0.2757 0.2349 0.2624 0.2549 0.2447 0.2447 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.16807368
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407956.97424256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69565347
PAW double counting = 61554.22562535 -59933.65392317
entropy T*S EENTRO = 0.00003053
eigenvalues EBANDS = -2512.07007160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60211630 eV
energy without entropy = -416.60214683 energy(sigma->0) = -416.60212648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6263
total energy-change (2. order) :-0.3244467E-03 (-0.5410969E-06)
number of electron 674.0000007 magnetization -0.0268231
augmentation part 200.2029107 magnetization -0.0144701
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.183512 electrons x Angstroem
Tr[quadrupol] -14266.801409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000985 eV
added-field ion interaction -15.672072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17019E-02 rms(broyden)= 0.17017E-02
rms(prec ) = 0.17794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
18.6950 11.2532 4.0499 2.3700 2.3700 1.9562 1.9562 1.5882 1.2141 1.2141
0.9765 0.9765 0.8204 0.8204 0.7491 0.6980 0.6980 0.6142 0.6142 0.4873
0.4749 0.1019 0.4204 0.3791 0.3364 0.3364 0.1649 0.1930 0.1719 0.1784
0.1746 0.3135 0.2962 0.2862 0.2673 0.2624 0.2358 0.2518 0.2482 0.2446
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.97932613
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407957.45465533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69660609
PAW double counting = 61554.10164352 -59933.52990120
entropy T*S EENTRO = 0.00002202
eigenvalues EBANDS = -2510.40221998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60244075 eV
energy without entropy = -416.60246277 energy(sigma->0) = -416.60244809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6370
total energy-change (2. order) :-0.1480211E-03 (-0.3406118E-06)
number of electron 674.0000007 magnetization -0.0179002
augmentation part 200.2027117 magnetization -0.0088391
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.184040 electrons x Angstroem
Tr[quadrupol] -14266.833852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000991 eV
added-field ion interaction -15.168054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10178E-02 rms(broyden)= 0.10175E-02
rms(prec ) = 0.10530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
18.5880 11.4668 4.2378 1.9728 1.9728 2.2890 2.2890 1.9695 1.2296 1.2296
0.9852 0.9852 0.8193 0.8193 0.7820 0.6962 0.6962 0.6477 0.6477 0.5472
0.5472 0.4643 0.1048 0.4049 0.3787 0.3398 0.3259 0.1647 0.1716 0.1743
0.1784 0.1930 0.3134 0.2944 0.2878 0.2661 0.2362 0.2362 0.2590 0.2512
0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.48333832
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407957.72587377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69731203
PAW double counting = 61554.21735714 -59933.64662717
entropy T*S EENTRO = 0.00002647
eigenvalues EBANDS = -2510.63485979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60258877 eV
energy without entropy = -416.60261524 energy(sigma->0) = -416.60259760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4572
total energy-change (2. order) :-0.9286980E-04 (-0.1796172E-06)
number of electron 674.0000007 magnetization -0.0110781
augmentation part 200.2027226 magnetization -0.0048252
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.184400 electrons x Angstroem
Tr[quadrupol] -14266.864855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000995 eV
added-field ion interaction -14.647541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72380E-03 rms(broyden)= 0.72341E-03
rms(prec ) = 0.76271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
18.4685 11.5885 4.2525 2.0353 2.0353 2.2739 2.2739 2.1763 1.2359 1.2359
1.0367 0.9752 0.9752 0.8152 0.8152 0.6966 0.6966 0.7214 0.7214 0.5966
0.5966 0.4917 0.1023 0.4046 0.3771 0.3702 0.1647 0.1716 0.1743 0.1791
0.1937 0.3264 0.3220 0.3115 0.2948 0.2183 0.2673 0.2673 0.2593 0.2510
0.2394 0.2470 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.00384706
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407957.91317769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69762523
PAW double counting = 61554.36943796 -59933.80060993
entropy T*S EENTRO = 0.00002470
eigenvalues EBANDS = -2510.96656698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60268164 eV
energy without entropy = -416.60270634 energy(sigma->0) = -416.60268987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5005
total energy-change (2. order) :-0.6380146E-04 (-0.1395669E-06)
number of electron 674.0000007 magnetization -0.0067835
augmentation part 200.2026623 magnetization -0.0023553
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.184520 electrons x Angstroem
Tr[quadrupol] -14266.893708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000996 eV
added-field ion interaction -14.106534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43935E-03 rms(broyden)= 0.43872E-03
rms(prec ) = 0.47316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
18.5522 11.6784 4.2576 1.9925 1.9925 2.3299 2.3299 2.2573 1.3625 1.3625
1.0918 1.0918 1.1005 0.8062 0.8062 0.6876 0.6876 0.7330 0.7330 0.6079
0.6079 0.4933 0.4561 0.1122 0.3977 0.3793 0.3793 0.1647 0.1717 0.1788
0.1743 0.1933 0.3281 0.3190 0.3103 0.2194 0.2952 0.2706 0.2675 0.2590
0.2510 0.2453 0.2453 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.54485354
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.03388625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69784351
PAW double counting = 61554.44436014 -59933.87587883
entropy T*S EENTRO = 0.00001971
eigenvalues EBANDS = -2511.38679528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60274544 eV
energy without entropy = -416.60276516 energy(sigma->0) = -416.60275201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4346
total energy-change (2. order) :-0.6366888E-04 (-0.1247928E-06)
number of electron 674.0000007 magnetization -0.0069508
augmentation part 200.2025881 magnetization -0.0039852
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.184568 electrons x Angstroem
Tr[quadrupol] -14266.922553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000997 eV
added-field ion interaction -13.559528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35731E-03 rms(broyden)= 0.35654E-03
rms(prec ) = 0.39601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
12.1188 10.3364 3.1527 2.3810 2.3810 2.2160 1.4537 1.4537 1.2885 1.2885
1.0804 1.0804 0.9018 0.7782 0.7782 0.7230 0.6576 0.6576 0.6017 0.5945
0.1159 0.4334 0.3996 0.3824 0.3771 0.1647 0.1804 0.1717 0.1743 0.3283
0.3167 0.3002 0.2938 0.2727 0.2615 0.2534 0.2534 0.2357 0.2407 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.09185858
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.15408777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69803178
PAW double counting = 61554.43290362 -59933.86438564
entropy T*S EENTRO = 0.00001728
eigenvalues EBANDS = -2511.81388495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60280911 eV
energy without entropy = -416.60282639 energy(sigma->0) = -416.60281487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3601
total energy-change (2. order) :-0.4610347E-04 (-0.8496855E-07)
number of electron 674.0000007 magnetization -0.0039466
augmentation part 200.2026234 magnetization -0.0012918
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.184846 electrons x Angstroem
Tr[quadrupol] -14266.925388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001000 eV
added-field ion interaction -13.579928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37822E-03 rms(broyden)= 0.37750E-03
rms(prec ) = 0.39423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
12.0549 10.4107 3.1020 2.6232 2.6232 2.2433 1.4004 1.4004 1.5810 1.3098
1.3098 0.8193 0.8193 0.9378 0.9378 0.7859 0.6163 0.6163 0.6046 0.6046
0.5167 0.1156 0.4202 0.3946 0.3756 0.1647 0.1800 0.1717 0.1743 0.3238
0.3155 0.3199 0.2997 0.2936 0.2733 0.2615 0.2526 0.2526 0.2329 0.2407
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.07145599
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.28875326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69814303
PAW double counting = 61554.36082396 -59933.79249908
entropy T*S EENTRO = 0.00001934
eigenvalues EBANDS = -2511.65878319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60285521 eV
energy without entropy = -416.60287455 energy(sigma->0) = -416.60286166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.3432275E-04 (-0.9087048E-07)
number of electron 674.0000007 magnetization -0.0022452
augmentation part 200.2026067 magnetization -0.0005871
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.184923 electrons x Angstroem
Tr[quadrupol] -14266.925528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001000 eV
added-field ion interaction -13.585605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26404E-03 rms(broyden)= 0.26301E-03
rms(prec ) = 0.28256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
12.0647 10.4074 2.9379 2.8450 2.8450 2.2145 1.8776 1.4425 1.4425 1.2814
1.2814 0.8467 0.8467 0.9244 0.9244 0.8459 0.5943 0.5943 0.6209 0.6209
0.5447 0.1149 0.4355 0.4182 0.3900 0.3754 0.1647 0.1716 0.1743 0.1799
0.3283 0.3168 0.3006 0.2941 0.2770 0.2715 0.2310 0.2606 0.2523 0.2523
0.2404 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.06577803
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.35835371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69820874
PAW double counting = 61554.36943856 -59933.80120031
entropy T*S EENTRO = 0.00001697
eigenvalues EBANDS = -2511.58351582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60288954 eV
energy without entropy = -416.60290651 energy(sigma->0) = -416.60289519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.2084680E-04 (-0.7843522E-07)
number of electron 674.0000007 magnetization -0.0014231
augmentation part 200.2026003 magnetization -0.0003223
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.184978 electrons x Angstroem
Tr[quadrupol] -14266.926047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001001 eV
added-field ion interaction -13.589613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19184E-03 rms(broyden)= 0.19043E-03
rms(prec ) = 0.20607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
12.1820 10.5128 3.0443 3.0443 2.6238 2.2610 1.9861 1.4847 1.4847 1.2785
1.2785 0.8581 0.8581 0.9231 0.9231 0.9245 0.6237 0.6237 0.6479 0.6479
0.5879 0.5325 0.1115 0.4164 0.3898 0.3754 0.1647 0.1716 0.1743 0.1797
0.3278 0.3196 0.3137 0.2261 0.2261 0.2959 0.2861 0.2758 0.2653 0.2408
0.2534 0.2502 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.06176875
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.42223260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69826406
PAW double counting = 61554.36134617 -59933.79309357
entropy T*S EENTRO = 0.00001580
eigenvalues EBANDS = -2511.51571700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60291038 eV
energy without entropy = -416.60292618 energy(sigma->0) = -416.60291565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3214
total energy-change (2. order) :-0.2658364E-04 (-0.3190532E-07)
number of electron 674.0000007 magnetization -0.0015464
augmentation part 200.2026190 magnetization -0.0007371
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.185002 electrons x Angstroem
Tr[quadrupol] -14266.926102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001001 eV
added-field ion interaction -13.591440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13134E-03 rms(broyden)= 0.12928E-03
rms(prec ) = 0.14083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
12.2326 10.4885 3.6133 3.1998 2.3484 2.3484 2.0324 1.4808 1.4808 1.2124
1.2124 1.0515 1.0170 1.0170 0.8720 0.8720 0.6415 0.6415 0.6545 0.6545
0.5759 0.5759 0.4627 0.1115 0.4084 0.3805 0.3672 0.1647 0.1715 0.1742
0.1798 0.1963 0.3275 0.3177 0.3108 0.2943 0.2293 0.2780 0.2720 0.2646
0.2527 0.2527 0.2402 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.05994159
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.46049061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69824562
PAW double counting = 61554.36446498 -59933.79625815
entropy T*S EENTRO = 0.00001654
eigenvalues EBANDS = -2511.47559496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60293697 eV
energy without entropy = -416.60295351 energy(sigma->0) = -416.60294248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.3955507E-04 (-0.3419785E-07)
number of electron 674.0000007 magnetization -0.0010510
augmentation part 200.2026171 magnetization -0.0003399
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.185041 electrons x Angstroem
Tr[quadrupol] -14266.926312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001002 eV
added-field ion interaction -13.594299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12123E-03 rms(broyden)= 0.11900E-03
rms(prec ) = 0.12437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
12.1149 9.2440 3.7414 2.6186 2.6186 1.9870 1.9870 1.3015 1.3015 1.0868
0.7931 0.7931 0.7918 0.7918 0.5527 0.5527 0.6341 0.6252 0.5877 0.5877
0.5435 0.1297 0.4134 0.3790 0.1649 0.1719 0.1771 0.1942 0.3312 0.3312
0.3148 0.2310 0.2371 0.2463 0.2961 0.2548 0.2629 0.2784 0.2784 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.05708277
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.50579892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69826053
PAW double counting = 61554.36084995 -59933.79255795
entropy T*S EENTRO = 0.00001599
eigenvalues EBANDS = -2511.42756689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60297652 eV
energy without entropy = -416.60299251 energy(sigma->0) = -416.60298185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2529
total energy-change (2. order) :-0.3847152E-04 (-0.5422857E-08)
number of electron 674.0000007 magnetization -0.0013709
augmentation part 200.2025996 magnetization -0.0008349
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.185180 electrons x Angstroem
Tr[quadrupol] -14266.898280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001003 eV
added-field ion interaction -14.157025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14344E-03 rms(broyden)= 0.14155E-03
rms(prec ) = 0.18811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
12.1234 9.2904 4.2533 2.5755 2.5755 2.4935 2.0457 1.4897 1.2170 1.2170
1.0149 0.7906 0.7906 0.8555 0.7129 0.5521 0.5521 0.6422 0.5996 0.5996
0.5119 0.1029 0.4343 0.4064 0.3787 0.1647 0.1716 0.1767 0.1925 0.3301
0.3301 0.3141 0.2960 0.2776 0.2776 0.2313 0.2362 0.2462 0.2535 0.2725
0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.49435456
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.53653007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69829439
PAW double counting = 61554.37083363 -59933.80244201
entropy T*S EENTRO = 0.00001612
eigenvalues EBANDS = -2510.83427962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60301499 eV
energy without entropy = -416.60303111 energy(sigma->0) = -416.60302037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2875
total energy-change (2. order) :-0.4515625E-04 (-0.1832309E-07)
number of electron 674.0000007 magnetization -0.0012591
augmentation part 200.2025914 magnetization -0.0007403
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.185261 electrons x Angstroem
Tr[quadrupol] -14266.898766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001004 eV
added-field ion interaction -14.163176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78937E-04 rms(broyden)= 0.75463E-04
rms(prec ) = 0.78224E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
12.1570 9.3430 5.2841 2.8476 2.5637 2.5637 2.0228 1.6995 1.2614 1.2614
1.0227 0.7973 0.7973 0.7938 0.7562 0.6726 0.6726 0.5357 0.5357 0.5918
0.5502 0.5219 0.0913 0.4197 0.3789 0.1646 0.1762 0.1715 0.1917 0.3405
0.3301 0.3301 0.3104 0.2959 0.2309 0.2789 0.2789 0.2362 0.2463 0.2533
0.2717 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.48820263
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.58525422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69834473
PAW double counting = 61554.36505102 -59933.79657448
entropy T*S EENTRO = 0.00001681
eigenvalues EBANDS = -2510.77958464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60306015 eV
energy without entropy = -416.60307696 energy(sigma->0) = -416.60306575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2734
total energy-change (2. order) :-0.2352813E-04 (-0.1321250E-07)
number of electron 674.0000007 magnetization -0.0013220
augmentation part 200.2025890 magnetization -0.0008816
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.185130 electrons x Angstroem
Tr[quadrupol] -14267.179196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001003 eV
added-field ion interaction -8.629570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15302E-03 rms(broyden)= 0.15125E-03
rms(prec ) = 0.21590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
12.2725 9.4515 5.5248 2.9594 2.9594 2.4134 2.1069 1.9230 1.1872 1.1872
1.1362 0.9992 0.7999 0.7999 0.8249 0.5365 0.5365 0.7109 0.6913 0.0659
0.5876 0.5472 0.5472 0.5226 0.3919 0.3787 0.1645 0.1762 0.1715 0.1919
0.3317 0.3317 0.2272 0.3131 0.2350 0.2966 0.2463 0.2505 0.2830 0.2830
0.2711 0.2711 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.02181080
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.60594319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69836860
PAW double counting = 61554.36111636 -59933.79260374
entropy T*S EENTRO = 0.00001644
eigenvalues EBANDS = -2516.29258696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60308368 eV
energy without entropy = -416.60310012 energy(sigma->0) = -416.60308916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2548
total energy-change (2. order) :-0.1533769E-04 (-0.5969191E-08)
number of electron 674.0000007 magnetization -0.0010193
augmentation part 200.2025767 magnetization -0.0005935
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.185265 electrons x Angstroem
Tr[quadrupol] -14267.290939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001004 eV
added-field ion interaction -6.424835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13590E-03 rms(broyden)= 0.13389E-03
rms(prec ) = 0.18527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
12.3718 9.5583 5.8292 3.2438 2.8996 2.6301 2.0366 2.0366 1.3829 1.1644
1.1644 0.9879 0.7906 0.7906 0.8680 0.7621 0.0226 0.5446 0.5446 0.6737
0.6523 0.5879 0.5576 0.4995 0.4995 0.3886 0.3787 0.1644 0.1762 0.1713
0.1901 0.3314 0.3314 0.3124 0.2261 0.2340 0.2971 0.2848 0.2826 0.2724
0.2633 0.2563 0.2457 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22654452
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.59684869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69832671
PAW double counting = 61554.36094016 -59933.79240609
entropy T*S EENTRO = 0.00001642
eigenvalues EBANDS = -2518.50641005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60309902 eV
energy without entropy = -416.60311543 energy(sigma->0) = -416.60310449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2459
total energy-change (2. order) :-0.1392057E-04 (-0.6001830E-08)
number of electron 674.0000007 magnetization -0.0006161
augmentation part 200.2025673 magnetization -0.0002809
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.185464 electrons x Angstroem
Tr[quadrupol] -14267.291149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001006 eV
added-field ion interaction -6.431727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23625E-03 rms(broyden)= 0.23510E-03
rms(prec ) = 0.34354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
11.3404 6.3118 3.1546 3.1546 3.1653 2.0838 1.9321 1.6631 1.3923 1.0758
0.9664 0.9664 0.8679 0.7812 0.7812 0.0108 0.6795 0.6370 0.6091 0.5512
0.5147 0.5147 0.1642 0.1718 0.4353 0.3897 0.3897 0.1895 0.3317 0.3317
0.3164 0.2973 0.2973 0.2290 0.2327 0.2800 0.2676 0.2572 0.2450 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21965003
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.60426700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69833234
PAW double counting = 61554.36288261 -59933.79439887
entropy T*S EENTRO = 0.00001648
eigenvalues EBANDS = -2518.49206654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60311294 eV
energy without entropy = -416.60312942 energy(sigma->0) = -416.60311843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.5065442E-05 (-0.4289277E-08)
number of electron 674.0000007 magnetization -0.0006161
augmentation part 200.2025673 magnetization -0.0002809
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.185556 electrons x Angstroem
Tr[quadrupol] -14267.263436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001007 eV
added-field ion interaction -6.988567 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.66280853
Ewald energy TEWEN = 358035.05610469
-Hartree energ DENC = -407958.61670140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69835162
PAW double counting = 61554.36339186 -59933.79497923
entropy T*S EENTRO = 0.00001631
eigenvalues EBANDS = -2517.92274370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60311800 eV
energy without entropy = -416.60313431 energy(sigma->0) = -416.60312344
--------------------------------------------------------------------------------------------------------
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 -73.8409 2 -73.8388 3 -73.8383 4 -73.8361 5 -73.8269
6 -73.8171 7 -73.8250 8 -73.8348 9 -73.8404 10 -73.8355
11 -73.8431 12 -73.8213 13 -73.8404 14 -73.8385 15 -73.8428
16 -73.8363 17 -74.3536 18 -74.3593 19 -74.3406 20 -74.3238
21 -74.3487 22 -74.3424 23 -74.3378 24 -74.3551 25 -74.3212
26 -74.3398 27 -74.3288 28 -74.3406 29 -74.3641 30 -74.3509
31 -74.3426 32 -74.3263 33 -74.3198 34 -74.3007 35 -74.3262
36 -74.3313 37 -74.3289 38 -74.3246 39 -74.3290 40 -74.3286
41 -74.3087 42 -74.3164 43 -74.3080 44 -74.3066 45 -74.3041
46 -74.3281 47 -74.3584 48 -74.3215 49 -73.7792 50 -73.8147
51 -73.7697 52 -73.8332 53 -74.1489 54 -73.7990 55 -73.7997
56 -73.8248 57 -73.8293 58 -73.8152 59 -73.8151 60 -73.8326
61 -73.8310 62 -73.8000 63 -73.7969 64 -73.8327 65 -39.4207
66 -40.2455 67 -38.8947 68 -40.1245 69 -76.5125 70 -76.5973
71 -77.3145 72 -75.6826 73 -95.4637
E-fermi : -0.1563 XC(G=0): -5.1008 alpha+bet : -5.3942
Fermi energy: -0.1563108711
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7785 1.00000
2 -21.2315 1.00000
3 -20.9448 1.00000
4 -19.7488 1.00000
5 -13.0551 1.00000
6 -9.8441 1.00000
7 -9.7778 1.00000
8 -9.4377 1.00000
9 -8.4227 1.00000
10 -7.9437 1.00000
11 -7.9419 1.00000
12 -7.9406 1.00000
13 -7.9379 1.00000
14 -7.9312 1.00000
15 -7.9303 1.00000
16 -7.4322 1.00000
17 -7.2813 1.00000
18 -7.2271 1.00000
19 -7.1351 1.00000
20 -7.0123 1.00000
21 -7.0057 1.00000
22 -7.0030 1.00000
23 -6.8922 1.00000
24 -6.8629 1.00000
25 -6.8624 1.00000
26 -6.8596 1.00000
27 -6.8536 1.00000
28 -6.8519 1.00000
29 -6.8497 1.00000
30 -6.8491 1.00000
31 -6.8398 1.00000
32 -6.4134 1.00000
33 -6.4006 1.00000
34 -6.4002 1.00000
35 -6.2447 1.00000
36 -6.1060 1.00000
37 -6.1053 1.00000
38 -6.1012 1.00000
39 -6.0962 1.00000
40 -6.0958 1.00000
41 -6.0923 1.00000
42 -6.0922 1.00000
43 -6.0918 1.00000
44 -6.0897 1.00000
45 -6.0896 1.00000
46 -6.0873 1.00000
47 -6.0846 1.00000
48 -6.0826 1.00000
49 -6.0808 1.00000
50 -6.0371 1.00000
51 -6.0012 1.00000
52 -5.9983 1.00000
53 -5.9813 1.00000
54 -5.9448 1.00000
55 -5.9410 1.00000
56 -5.9353 1.00000
57 -5.9311 1.00000
58 -5.9294 1.00000
59 -5.9150 1.00000
60 -5.7438 1.00000
61 -5.7410 1.00000
62 -5.7376 1.00000
63 -5.7304 1.00000
64 -5.7264 1.00000
65 -5.6856 1.00000
66 -5.6169 1.00000
67 -5.6128 1.00000
68 -5.6112 1.00000
69 -5.6091 1.00000
70 -5.6056 1.00000
71 -5.5988 1.00000
72 -5.3792 1.00000
73 -5.2845 1.00000
74 -5.2636 1.00000
75 -5.2622 1.00000
76 -5.2616 1.00000
77 -5.2583 1.00000
78 -5.2522 1.00000
79 -5.1837 1.00000
80 -5.1769 1.00000
81 -5.1604 1.00000
82 -5.1282 1.00000
83 -5.1155 1.00000
84 -5.1088 1.00000
85 -5.1060 1.00000
86 -5.1053 1.00000
87 -5.1008 1.00000
88 -5.0701 1.00000
89 -5.0687 1.00000
90 -5.0640 1.00000
91 -5.0597 1.00000
92 -5.0565 1.00000
93 -5.0526 1.00000
94 -5.0327 1.00000
95 -4.7329 1.00000
96 -4.6652 1.00000
97 -4.6597 1.00000
98 -4.6574 1.00000
99 -4.6529 1.00000
100 -4.6511 1.00000
101 -4.6117 1.00000
102 -4.6014 1.00000
103 -4.5974 1.00000
104 -4.5965 1.00000
105 -4.5947 1.00000
106 -4.5930 1.00000
107 -4.5910 1.00000
108 -4.5894 1.00000
109 -4.5888 1.00000
110 -4.5869 1.00000
111 -4.5865 1.00000
112 -4.5773 1.00000
113 -4.5175 1.00000
114 -4.4520 1.00000
115 -4.4516 1.00000
116 -4.4489 1.00000
117 -4.4463 1.00000
118 -4.4456 1.00000
119 -4.2914 1.00000
120 -4.1903 1.00000
121 -4.1749 1.00000
122 -4.1667 1.00000
123 -4.1611 1.00000
124 -4.1581 1.00000
125 -4.1571 1.00000
126 -4.1552 1.00000
127 -4.1483 1.00000
128 -4.1301 1.00000
129 -4.0693 1.00000
130 -4.0685 1.00000
131 -4.0555 1.00000
132 -4.0197 1.00000
133 -4.0098 1.00000
134 -4.0024 1.00000
135 -3.9991 1.00000
136 -3.9959 1.00000
137 -3.9949 1.00000
138 -3.9748 1.00000
139 -3.8661 1.00000
140 -3.8539 1.00000
141 -3.8523 1.00000
142 -3.8496 1.00000
143 -3.8459 1.00000
144 -3.8403 1.00000
145 -3.8360 1.00000
146 -3.8332 1.00000
147 -3.8016 1.00000
148 -3.7574 1.00000
149 -3.7230 1.00000
150 -3.7210 1.00000
151 -3.6276 1.00000
152 -3.6228 1.00000
153 -3.6225 1.00000
154 -3.6190 1.00000
155 -3.6126 1.00000
156 -3.5922 1.00000
157 -3.5388 1.00000
158 -3.5316 1.00000
159 -3.5284 1.00000
160 -3.3916 1.00000
161 -3.3810 1.00000
162 -3.3729 1.00000
163 -3.3705 1.00000
164 -3.3669 1.00000
165 -3.3611 1.00000
166 -3.3562 1.00000
167 -3.2771 1.00000
168 -3.2760 1.00000
169 -3.2697 1.00000
170 -3.2633 1.00000
171 -3.2601 1.00000
172 -3.2539 1.00000
173 -3.2517 1.00000
174 -3.2393 1.00000
175 -3.2063 1.00000
176 -3.1924 1.00000
177 -3.1907 1.00000
178 -3.1835 1.00000
179 -3.1807 1.00000
180 -3.1792 1.00000
181 -3.1771 1.00000
182 -3.1757 1.00000
183 -3.1737 1.00000
184 -3.1694 1.00000
185 -3.1684 1.00000
186 -3.1662 1.00000
187 -3.1638 1.00000
188 -3.1624 1.00000
189 -3.1605 1.00000
190 -3.1572 1.00000
191 -3.1529 1.00000
192 -3.1517 1.00000
193 -3.1446 1.00000
194 -3.1299 1.00000
195 -3.0548 1.00000
196 -3.0355 1.00000
197 -3.0291 1.00000
198 -3.0278 1.00000
199 -3.0218 1.00000
200 -3.0128 1.00000
201 -2.9796 1.00000
202 -2.9704 1.00000
203 -2.9673 1.00000
204 -2.9639 1.00000
205 -2.9595 1.00000
206 -2.9371 1.00000
207 -2.9213 1.00000
208 -2.8837 1.00000
209 -2.8803 1.00000
210 -2.8737 1.00000
211 -2.8563 1.00000
212 -2.8503 1.00000
213 -2.8445 1.00000
214 -2.8362 1.00000
215 -2.8100 1.00000
216 -2.7241 1.00000
217 -2.5489 1.00000
218 -2.4724 1.00000
219 -2.4701 1.00000
220 -2.4671 1.00000
221 -2.4645 1.00000
222 -2.4618 1.00000
223 -2.4584 1.00000
224 -2.3968 1.00000
225 -2.3938 1.00000
226 -2.3921 1.00000
227 -2.3882 1.00000
228 -2.3861 1.00000
229 -2.3806 1.00000
230 -2.3582 1.00000
231 -2.3569 1.00000
232 -2.3512 1.00000
233 -2.2827 1.00000
234 -2.2750 1.00000
235 -2.2423 1.00000
236 -2.2042 1.00000
237 -2.2028 1.00000
238 -2.1945 1.00000
239 -2.1926 1.00000
240 -2.1900 1.00000
241 -2.1849 1.00000
242 -2.1058 1.00000
243 -2.1018 1.00000
244 -2.0930 1.00000
245 -2.0909 1.00000
246 -2.0595 1.00000
247 -1.9843 1.00000
248 -1.8964 1.00000
249 -1.8290 1.00000
250 -1.8198 1.00000
251 -1.8185 1.00000
252 -1.8005 1.00000
253 -1.7999 1.00000
254 -1.7978 1.00000
255 -1.7553 1.00000
256 -1.7357 1.00000
257 -1.7282 1.00000
258 -1.7240 1.00000
259 -1.7174 1.00000
260 -1.7091 1.00000
261 -1.7074 1.00000
262 -1.7043 1.00000
263 -1.6787 1.00000
264 -1.6777 1.00000
265 -1.6762 1.00000
266 -1.6716 1.00000
267 -1.6672 1.00000
268 -1.6649 1.00000
269 -1.5299 1.00000
270 -1.5185 1.00000
271 -1.5158 1.00000
272 -1.4992 1.00000
273 -1.4903 1.00000
274 -1.4866 1.00000
275 -1.4614 1.00000
276 -1.4423 1.00000
277 -1.4326 1.00000
278 -1.4290 1.00000
279 -1.4135 1.00000
280 -1.3974 1.00000
281 -1.3799 1.00000
282 -1.3761 1.00000
283 -1.3747 1.00000
284 -1.3673 1.00000
285 -1.3646 1.00000
286 -1.3621 1.00000
287 -1.3523 1.00000
288 -1.2393 1.00000
289 -1.2332 1.00000
290 -1.2247 1.00000
291 -1.2199 1.00000
292 -1.2181 1.00000
293 -1.2160 1.00000
294 -1.1817 1.00000
295 -1.1181 1.00000
296 -1.1142 1.00000
297 -1.1053 1.00000
298 -0.9461 1.00000
299 -0.9149 1.00000
300 -0.8866 1.00000
301 -0.7216 1.00000
302 -0.7175 1.00000
303 -0.6977 1.00000
304 -0.6942 1.00000
305 -0.6922 1.00000
306 -0.6853 1.00000
307 -0.6422 1.00000
308 -0.6393 1.00000
309 -0.5809 1.00000
310 -0.5210 1.00000
311 -0.4998 1.00000
312 -0.4948 1.00000
313 -0.4873 1.00000
314 -0.4808 1.00000
315 -0.4266 1.00000
316 -0.3840 1.00000
317 -0.3811 1.00000
318 -0.3204 1.00002
319 -0.2944 1.00033
320 -0.2905 1.00049
321 -0.2879 1.00063
322 -0.1901 0.95092
323 -0.1757 0.80195
324 -0.1346 0.16777
325 -0.1321 0.13851
326 -0.1249 0.06796
327 -0.1197 0.02927
328 -0.1161 0.00866
329 -0.1143 0.00052
330 -0.1129 -0.00556
331 -0.1107 -0.01344
332 -0.1066 -0.02449
333 -0.1058 -0.02609
334 -0.1028 -0.03100
335 -0.0835 -0.02959
336 -0.0668 -0.01484
337 -0.0643 -0.01293
338 -0.0602 -0.01019
339 0.0776 -0.00000
340 0.0792 -0.00000
341 0.1111 -0.00000
342 0.1148 -0.00000
343 0.1155 -0.00000
344 0.1159 -0.00000
345 0.1189 -0.00000
346 0.1278 -0.00000
347 0.1355 -0.00000
348 0.1375 -0.00000
349 0.1432 -0.00000
350 0.1459 -0.00000
351 0.1491 -0.00000
352 0.1495 -0.00000
353 0.2845 -0.00000
354 0.4099 -0.00000
355 0.4105 -0.00000
356 0.4172 -0.00000
357 0.4366 -0.00000
358 0.4373 -0.00000
359 0.4489 -0.00000
360 0.5910 -0.00000
361 0.7618 -0.00000
362 0.7931 -0.00000
363 0.8470 -0.00000
364 1.8970 0.00000
365 1.8997 0.00000
366 1.9010 0.00000
367 1.9015 0.00000
368 1.9031 0.00000
369 1.9036 0.00000
370 2.0959 0.00000
371 2.1108 0.00000
372 2.2237 0.00000
373 2.2297 0.00000
374 2.2350 0.00000
375 2.2419 0.00000
376 2.2445 0.00000
377 2.2581 0.00000
378 2.3582 0.00000
379 2.4189 0.00000
380 2.4215 0.00000
381 2.4289 0.00000
382 2.4359 0.00000
383 2.4425 0.00000
384 2.5051 0.00000
385 2.5662 0.00000
386 2.5691 0.00000
387 2.6069 0.00000
388 2.7382 0.00000
389 2.9113 0.00000
390 2.9220 0.00000
391 2.9246 0.00000
392 3.4520 0.00000
393 3.5391 0.00000
394 3.5493 0.00000
395 3.5575 0.00000
396 3.5732 0.00000
397 3.6677 0.00000
398 4.0669 0.00000
399 4.4516 0.00000
400 4.5077 0.00000
401 4.5585 0.00000
402 4.5753 0.00000
403 4.5963 0.00000
404 4.7729 0.00000
405 4.8629 0.00000
406 5.2458 0.00000
407 5.2752 0.00000
408 5.3866 0.00000
409 5.4030 0.00000
410 5.4395 0.00000
411 5.4502 0.00000
412 5.4879 0.00000
413 5.5592 0.00000
414 5.7157 0.00000
415 5.7591 0.00000
416 5.8622 0.00000
417 5.8964 0.00000
418 5.9208 0.00000
419 5.9645 0.00000
420 6.0389 0.00000
421 6.1138 0.00000
422 6.2762 0.00000
423 6.3508 0.00000
424 6.4156 0.00000
425 6.4373 0.00000
426 6.4654 0.00000
427 6.4761 0.00000
428 6.4925 0.00000
429 6.5393 0.00000
430 6.6035 0.00000
431 6.7386 0.00000
432 6.7661 0.00000
433 6.8187 0.00000
434 6.8341 0.00000
435 6.8579 0.00000
436 6.9179 0.00000
437 7.0340 0.00000
438 7.0913 0.00000
439 7.2061 0.00000
440 7.2156 0.00000
441 7.2396 0.00000
442 7.2545 0.00000
443 7.2987 0.00000
444 7.3166 0.00000
445 7.3842 0.00000
446 7.4094 0.00000
447 7.4660 0.00000
448 7.4826 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.7784 1.00000
2 -21.2314 1.00000
3 -20.9449 1.00000
4 -19.7486 1.00000
5 -13.0551 1.00000
6 -9.8433 1.00000
7 -9.5363 1.00000
8 -9.4360 1.00000
9 -8.8545 1.00000
10 -8.2448 1.00000
11 -8.2426 1.00000
12 -8.1840 1.00000
13 -7.5565 1.00000
14 -7.3989 1.00000
15 -7.3537 1.00000
16 -7.3510 1.00000
17 -7.2241 1.00000
18 -7.1333 1.00000
19 -7.0513 1.00000
20 -7.0246 1.00000
21 -7.0172 1.00000
22 -7.0134 1.00000
23 -6.9979 1.00000
24 -6.8391 1.00000
25 -6.8348 1.00000
26 -6.7793 1.00000
27 -6.6803 1.00000
28 -6.6762 1.00000
29 -6.6454 1.00000
30 -6.6139 1.00000
31 -6.6120 1.00000
32 -6.5296 1.00000
33 -6.5119 1.00000
34 -6.4773 1.00000
35 -6.4073 1.00000
36 -6.3959 1.00000
37 -6.3897 1.00000
38 -6.3003 1.00000
39 -6.2797 1.00000
40 -6.2752 1.00000
41 -6.2563 1.00000
42 -6.2508 1.00000
43 -6.1943 1.00000
44 -6.1449 1.00000
45 -6.1352 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.89926
E6 (eV) : -20.0483
E8 (eV) : -17.8510
% 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 393535.67321393200.81679************ -338.78352 -223.38888 176.28441
Hartree403837.39524403548.04470************ -252.77971 -156.05668 131.93146
E(xc) -2991.95101 -2992.09366 -3010.25567 -0.32269 -0.37064 0.19830
Local ************************815972.70722 584.91064 376.50023 -301.07991
n-local 306.34093 304.36260 252.96881 -0.79194 0.73234 0.88584
augment 3337.97060 3339.37002 3446.72753 0.28674 -0.35628 -0.59589
Kinetic 9875.49788 9875.17535 10137.37803 7.47548 4.55995 -8.35752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.84231 -39.78229 -26.87547 0.00652 0.00066 0.00770
-------------------------------------------------------------------------------------
Total -65.52409 -59.49663 -2.16997 0.00153 1.62070 -0.72562
in kB -33.94522 -30.82265 -1.12417 0.00079 0.83961 -0.37591
external pressure = -21.96 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.116E+00 -.679E-02 0.289E+04 -.145E+00 0.785E-02 -.288E+04 0.230E-01 -.866E-02 -.115E+01 0.491E-05 0.186E-04 -.439E-02
-.432E+00 -.113E+01 0.107E+04 0.447E+00 0.115E+01 -.107E+04 -.155E-01 -.173E-01 -.265E+00 -.315E-03 0.103E-03 -.145E-01
-.260E+01 -.350E-01 0.107E+04 0.261E+01 0.524E-01 -.107E+04 -.104E-01 -.299E-01 -.289E+00 -.239E-03 0.184E-03 -.142E-01
-.197E+01 -.264E+01 0.107E+04 0.195E+01 0.268E+01 -.107E+04 0.138E-01 -.141E-01 -.272E+00 0.178E-03 0.548E-04 -.142E-01
0.503E+00 0.383E-01 0.107E+04 -.466E+00 -.222E-01 -.107E+04 0.367E-02 -.104E-01 -.246E+00 -.168E-03 0.238E-03 -.145E-01
0.196E+00 0.489E+00 0.107E+04 -.204E+00 -.474E+00 -.107E+04 0.592E-03 -.221E-01 -.233E+00 -.739E-04 -.325E-03 -.145E-01
0.121E+01 0.188E+01 0.107E+04 -.118E+01 -.186E+01 -.107E+04 0.661E-02 -.125E-01 -.246E+00 0.136E-03 -.260E-03 -.145E-01
-.222E+00 -.155E+01 0.107E+04 0.229E+00 0.157E+01 -.107E+04 0.479E-02 -.231E-01 -.262E+00 0.432E-03 -.298E-03 -.144E-01
-.122E+01 0.118E+01 0.107E+04 0.126E+01 -.120E+01 -.107E+04 -.237E-01 -.232E-02 -.268E+00 -.176E-03 0.169E-03 -.145E-01
-.342E+00 -.482E+00 0.108E+04 0.287E+00 0.530E+00 -.108E+04 0.116E-03 -.286E-01 -.251E+00 0.267E-03 0.712E-04 -.142E-01
0.710E+00 -.323E+01 0.107E+04 -.705E+00 0.323E+01 -.107E+04 -.467E-01 -.447E-01 -.172E+00 0.351E-03 -.984E-04 -.143E-01
0.259E+01 0.757E+00 0.107E+04 -.261E+01 -.761E+00 -.107E+04 0.644E-02 0.144E-01 -.148E+00 0.141E-03 0.431E-04 -.144E-01
0.185E+01 -.184E+01 0.107E+04 -.184E+01 0.183E+01 -.107E+04 0.189E-01 -.346E-01 -.177E+00 -.214E-03 -.488E-04 -.146E-01
-.160E+01 0.244E+01 0.107E+04 0.159E+01 -.243E+01 -.107E+04 -.297E-02 -.119E-01 -.291E+00 -.878E-04 0.297E-03 -.144E-01
0.393E+00 0.170E+01 0.107E+04 -.404E+00 -.172E+01 -.107E+04 -.344E-02 -.671E-02 -.287E+00 -.294E-03 -.446E-04 -.147E-01
0.162E+01 0.346E+01 0.107E+04 -.166E+01 -.344E+01 -.107E+04 0.133E-01 -.107E-01 -.239E+00 0.128E-03 -.888E-04 -.146E-01
-.299E+00 0.536E+00 0.107E+04 0.314E+00 -.629E+00 -.107E+04 -.117E-01 0.263E-01 -.293E+00 -.630E-04 -.674E-06 -.146E-01
0.140E+02 0.174E+02 -.751E+03 -.139E+02 -.173E+02 0.751E+03 -.582E-01 -.796E-01 0.330E+00 0.250E-03 0.616E-05 -.145E-01
0.184E+02 -.118E+01 -.753E+03 -.183E+02 0.122E+01 0.753E+03 -.179E+00 -.651E-01 0.196E+00 -.539E-05 0.577E-04 -.147E-01
0.607E+01 0.834E+01 -.764E+03 -.610E+01 -.831E+01 0.763E+03 0.415E-02 -.287E-01 0.519E+00 -.205E-03 0.261E-05 -.145E-01
-.224E+01 -.300E+01 -.761E+03 0.223E+01 0.294E+01 0.760E+03 0.524E-02 0.591E-01 0.519E+00 -.543E-03 0.926E-04 -.146E-01
0.503E+01 0.139E+02 -.764E+03 -.500E+01 -.138E+02 0.763E+03 -.238E-01 -.154E-01 0.450E+00 -.143E-03 -.155E-03 -.145E-01
-.561E+01 -.793E+01 -.770E+03 0.558E+01 0.791E+01 0.769E+03 0.245E-01 0.976E-02 0.479E+00 -.408E-03 -.161E-03 -.145E-01
0.240E+01 0.299E+01 -.771E+03 -.241E+01 -.299E+01 0.771E+03 0.125E-01 -.411E-03 0.482E+00 0.671E-04 -.565E-03 -.145E-01
0.715E+01 -.424E+01 -.765E+03 -.712E+01 0.425E+01 0.764E+03 -.278E-01 0.133E-02 0.447E+00 -.313E-03 -.378E-04 -.146E-01
-.167E+02 -.795E+01 -.741E+03 0.166E+02 0.787E+01 0.740E+03 0.577E-01 0.542E-01 0.497E+00 -.698E-04 0.112E-03 -.142E-01
-.641E+01 0.159E+02 -.737E+03 0.644E+01 -.158E+02 0.737E+03 -.363E-03 -.840E-01 0.526E+00 0.345E-03 0.363E-03 -.142E-01
0.743E+00 -.711E+01 -.738E+03 -.906E+00 0.722E+01 0.738E+03 0.151E+00 -.815E-01 0.161E+00 0.627E-03 0.649E-04 -.143E-01
-.133E+02 0.632E+01 -.760E+03 0.133E+02 -.631E+01 0.760E+03 0.367E-01 0.997E-02 0.468E+00 -.387E-03 0.384E-03 -.142E-01
-.666E+01 -.188E+02 -.754E+03 0.663E+01 0.188E+02 0.753E+03 0.401E-01 0.612E-01 0.475E+00 0.433E-03 -.303E-03 -.142E-01
-.441E+01 -.309E+01 -.769E+03 0.435E+01 0.309E+01 0.769E+03 0.537E-01 0.739E-02 0.509E+00 0.158E-03 -.115E-03 -.143E-01
0.496E+01 -.189E+02 -.762E+03 -.493E+01 0.185E+02 0.762E+03 -.764E-02 0.283E+00 0.173E+00 0.287E-03 -.741E-04 -.144E-01
-.312E+01 0.752E+01 -.759E+03 0.315E+01 -.748E+01 0.759E+03 -.385E-01 -.410E-01 0.540E+00 -.817E-04 0.325E-03 -.143E-01
0.283E+02 0.674E+02 -.243E+04 -.280E+02 -.679E+02 0.243E+04 -.333E+00 0.375E+00 0.142E+01 0.774E-03 0.119E-03 -.436E-02
0.347E+02 0.597E+02 -.260E+04 -.347E+02 -.598E+02 0.260E+04 0.217E-01 0.146E+00 0.105E+01 0.187E-03 -.211E-03 -.446E-02
0.783E+02 0.560E+02 -.254E+04 -.787E+02 -.566E+02 0.254E+04 0.333E+00 0.533E+00 0.139E+01 0.529E-04 -.117E-03 -.450E-02
-.263E+01 0.813E+02 -.256E+04 0.263E+01 -.813E+02 0.256E+04 -.129E-01 0.889E-01 0.721E+00 0.221E-03 0.377E-03 -.430E-02
0.369E+02 -.776E+02 -.242E+04 -.367E+02 0.781E+02 0.242E+04 -.387E+00 -.673E+00 0.196E+01 0.599E-03 0.115E-03 -.427E-02
0.193E+02 -.261E+02 -.260E+04 -.195E+02 0.264E+02 0.260E+04 0.163E+00 -.304E+00 0.995E+00 0.823E-05 0.322E-03 -.439E-02
0.534E+02 -.187E+02 -.258E+04 -.540E+02 0.188E+02 0.258E+04 0.584E+00 -.538E-01 0.136E+01 -.394E-03 0.139E-03 -.458E-02
0.816E+01 0.567E+01 -.263E+04 -.821E+01 -.565E+01 0.263E+04 0.479E-01 -.881E-02 0.964E+00 -.225E-03 -.316E-04 -.451E-02
0.576E+01 0.970E+01 -.263E+04 -.576E+01 -.974E+01 0.263E+04 0.222E-01 0.780E-01 0.977E+00 -.137E-03 -.344E-03 -.443E-02
-.225E+02 0.136E+02 -.261E+04 0.224E+02 -.136E+02 0.261E+04 0.702E-01 0.246E-01 0.981E+00 -.706E-03 0.764E-05 -.450E-02
-.377E+02 0.247E+02 -.261E+04 0.377E+02 -.247E+02 0.261E+04 -.407E-01 0.128E-01 0.908E+00 -.275E-03 0.309E-03 -.434E-02
-.881E+02 0.263E+02 -.249E+04 0.879E+02 -.265E+02 0.249E+04 0.413E-01 0.159E+00 0.767E-01 -.140E-03 0.212E-03 -.449E-02
-.202E+02 -.404E+02 -.262E+04 0.202E+02 0.403E+02 0.262E+04 0.183E-01 0.457E-01 0.969E+00 -.162E-03 -.485E-03 -.468E-02
-.426E+02 -.885E+02 -.246E+04 0.430E+02 0.883E+02 0.246E+04 -.517E+00 0.160E+00 -.127E+00 0.384E-03 -.121E-03 -.463E-02
-.794E+01 -.682E+02 -.259E+04 0.813E+01 0.684E+02 0.259E+04 -.198E+00 -.209E+00 0.898E+00 0.372E-03 -.189E-03 -.445E-02
-.556E+02 -.366E+02 -.259E+04 0.556E+02 0.366E+02 0.259E+04 0.950E-03 -.119E-02 0.951E+00 -.619E-03 -.117E-03 -.460E-02
-.127E+02 0.351E+02 -.242E+03 0.127E+02 -.356E+02 0.239E+03 0.453E+00 0.679E+00 0.451E+01 0.564E-05 0.740E-05 0.307E-03
-.224E+02 -.294E+02 -.227E+03 0.227E+02 0.296E+02 0.219E+03 -.453E+00 -.694E+00 0.760E+01 0.255E-04 -.658E-05 0.297E-03
0.171E+01 0.227E+02 -.307E+03 0.156E+01 -.266E+02 0.309E+03 -.349E+01 0.388E+01 -.138E+01 0.814E-04 -.584E-04 0.390E-03
-.221E+02 -.897E+02 -.337E+03 0.254E+02 0.960E+02 0.339E+03 -.380E+01 -.645E+01 -.234E+01 0.681E-04 0.795E-04 0.404E-03
-.152E+03 -.275E+03 -.177E+04 0.163E+03 0.308E+03 0.178E+04 -.103E+02 -.302E+02 -.150E+02 0.140E-03 0.530E-04 0.216E-02
0.196E+03 -.722E+02 -.187E+04 -.235E+03 0.611E+02 0.187E+04 0.398E+02 0.127E+02 0.747E+01 0.489E-04 -.502E-04 0.245E-02
-.226E+03 0.231E+03 -.175E+04 0.258E+03 -.252E+03 0.176E+04 -.329E+02 0.198E+02 -.149E+02 0.936E-04 -.491E-05 0.222E-02
0.229E+03 0.129E+03 -.176E+04 -.259E+03 -.136E+03 0.175E+04 0.320E+02 0.411E+01 0.145E+02 0.133E-03 -.114E-03 0.231E-02
-.304E+01 0.553E+02 -.195E+04 -.247E+00 -.534E+02 0.196E+04 0.967E+00 0.193E-01 -.170E+02 0.797E-04 0.563E-05 0.231E-02
-----------------------------------------------------------------------------------------------
-.221E+02 -.407E+01 0.172E+02 -.455E-12 0.426E-13 0.143E-10 0.221E+02 0.407E+01 -.166E+02 0.629E-03 -.109E-03 -.589E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95498 6.34337 0.07417 -0.000976 0.001562 -0.188683
9.56919 8.74396 0.07416 0.003609 0.012152 -0.189202
8.18352 6.34337 0.07487 0.011686 0.006362 -0.155266
6.79760 8.74409 0.07483 0.009458 0.013684 -0.155395
12.34052 3.94278 0.07410 -0.010044 -0.001826 -0.188868
10.95507 1.54292 0.07389 0.002502 0.017890 -0.198913
9.56955 3.94287 0.07421 0.017883 -0.000383 -0.185563
2.63962 1.54259 0.07386 -0.005181 0.006278 -0.204032
15.11252 8.74405 0.07477 -0.000299 0.013749 -0.157088
13.72639 6.34333 0.07475 -0.010356 0.004469 -0.163543
12.34063 8.74374 0.07471 -0.006360 0.003853 -0.164468
5.41160 6.34348 0.07427 0.005887 0.007226 -0.176222
8.18346 1.54259 0.07415 0.010931 0.006797 -0.186047
6.79770 3.94283 0.07490 0.010775 -0.001030 -0.152307
5.41138 1.54250 0.07478 -0.003191 0.001447 -0.160512
4.02539 3.94267 0.07476 -0.006901 -0.007679 -0.162064
12.34077 7.14341 2.34713 -0.001068 -0.000296 0.130676
10.95495 4.74266 2.34705 -0.001235 -0.012303 0.131766
9.56895 7.14408 2.34672 -0.008953 0.027876 0.115804
13.72798 4.74332 2.34739 0.040693 0.005849 0.127264
10.95479 9.54355 2.34742 -0.006916 -0.007870 0.143837
4.02654 2.34289 2.34754 0.028950 0.005056 0.144439
8.18352 9.54361 2.34632 0.012572 -0.002532 0.099137
12.34107 2.34242 2.34641 0.014699 -0.014680 0.104487
8.18160 4.74351 2.34869 -0.054467 0.019362 0.185781
6.79621 7.14191 2.34921 -0.041275 -0.050103 0.217123
5.41127 4.74349 2.34967 -0.007600 0.009764 0.218218
15.11334 7.14201 2.34875 0.030121 -0.044229 0.192917
9.56877 2.34272 2.34732 -0.010044 0.000580 0.139312
13.72627 9.54323 2.34710 -0.015095 -0.022655 0.131017
6.79656 2.34284 2.34772 -0.032344 0.005693 0.150202
16.49845 9.54201 2.34815 0.003523 -0.066611 0.173249
5.41573 3.13807 4.61383 -0.013018 -0.005451 0.002521
4.02934 5.53782 4.61575 -0.063688 -0.028258 -0.077732
2.63874 3.13620 4.59747 -0.018749 0.002784 0.017810
12.33729 5.53132 4.59634 -0.003451 -0.004846 0.036652
6.79818 0.73694 4.60051 0.011777 0.009174 0.041508
10.95161 7.93412 4.60060 -0.001742 -0.008410 0.038848
4.02255 0.73580 4.59880 -0.001176 0.000528 0.036545
13.72336 7.93791 4.59946 0.008844 0.008081 0.051879
9.56626 5.53254 4.60022 0.006394 -0.023511 0.066431
8.18094 3.14086 4.60491 0.027499 -0.006582 0.044339
6.79086 5.53768 4.62385 -0.010113 0.028617 0.060028
10.95209 3.13292 4.60183 -0.008416 0.021271 0.077454
8.18070 7.93605 4.59967 0.011104 0.016504 0.049843
1.24873 0.73547 4.59708 0.000200 0.007397 0.040790
5.41010 7.92753 4.61663 0.017978 -0.097198 0.201062
9.56954 0.73914 4.59566 -0.004972 0.000581 0.042329
6.81006 3.91078 6.92297 -0.026483 -0.044086 -0.087437
5.40665 1.51501 6.90198 0.012164 0.056314 -0.001030
4.00875 3.90849 6.89726 -0.008043 -0.101420 -0.181376
8.18087 1.52085 6.90749 -0.013887 0.059723 0.077939
5.39864 6.33427 6.93739 -0.090874 -0.258502 0.205670
15.09752 8.74537 6.89451 0.012442 -0.002510 0.007367
13.69774 6.33245 6.88946 -0.019704 -0.009049 -0.072230
12.33132 8.72922 6.90426 0.005271 0.011148 -0.024080
2.63396 1.52126 6.90150 0.019066 0.031266 -0.003465
12.33211 3.92328 6.90244 0.007865 -0.001410 -0.001726
10.95362 1.52605 6.90786 -0.006104 0.010801 -0.027361
9.57436 3.92270 6.92199 -0.101565 -0.040785 0.191249
9.56630 8.72594 6.90470 -0.005342 -0.003401 -0.024222
8.20370 6.33169 6.90947 -0.066049 -0.025461 -0.029533
6.80560 8.73872 6.90138 -0.014448 -0.007161 0.014200
10.95136 6.32609 6.90760 -0.009878 -0.007548 -0.025784
8.80072 3.23548 9.16706 0.531326 0.253975 2.112660
8.36846 5.62270 9.06697 -0.179048 -0.546068 -1.148374
5.71151 5.16744 9.43476 -0.236363 -0.059879 -0.035077
5.51800 6.68970 9.43792 -0.537870 -0.109697 0.056893
8.33374 5.58115 10.04377 1.431105 2.457378 2.702439
5.02545 5.88342 9.14035 0.342130 1.593325 -0.499690
8.93813 3.34826 10.27228 -0.539433 -2.054388 -2.272283
6.47575 4.28846 10.09923 1.888795 -2.973767 2.411579
7.84843 4.31033 10.85674 -2.334530 1.913069 -3.693690
-----------------------------------------------------------------------------------
total drift: 0.000128 -0.000460 -0.004779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5023820969 eV
energy without entropy= -454.5023984039 energy(sigma->0) = -454.50238753
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.204 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.217 7.204 7.796
5 0.376 0.216 7.205 7.797
6 0.376 0.216 7.206 7.798
7 0.376 0.216 7.205 7.798
8 0.376 0.217 7.204 7.796
9 0.376 0.217 7.203 7.796
10 0.376 0.217 7.204 7.796
11 0.376 0.217 7.203 7.796
12 0.377 0.216 7.204 7.797
13 0.376 0.216 7.204 7.796
14 0.376 0.216 7.203 7.796
15 0.376 0.217 7.203 7.796
16 0.376 0.217 7.204 7.796
17 0.367 0.276 7.198 7.841
18 0.367 0.277 7.197 7.840
19 0.367 0.276 7.199 7.842
20 0.366 0.275 7.201 7.843
21 0.367 0.276 7.198 7.841
22 0.367 0.276 7.199 7.841
23 0.367 0.276 7.200 7.842
24 0.367 0.276 7.197 7.841
25 0.366 0.275 7.201 7.842
26 0.366 0.275 7.198 7.839
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.198 7.840
29 0.367 0.277 7.196 7.839
30 0.367 0.277 7.198 7.842
31 0.366 0.276 7.199 7.841
32 0.366 0.275 7.201 7.843
33 0.365 0.272 7.197 7.834
34 0.365 0.272 7.200 7.837
35 0.365 0.273 7.198 7.836
36 0.366 0.273 7.197 7.836
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.365 0.272 7.201 7.838
42 0.365 0.272 7.198 7.835
43 0.365 0.272 7.197 7.834
44 0.366 0.272 7.201 7.839
45 0.365 0.272 7.202 7.839
46 0.366 0.273 7.198 7.837
47 0.367 0.275 7.191 7.832
48 0.366 0.273 7.199 7.838
49 0.368 0.210 7.217 7.795
50 0.375 0.214 7.203 7.792
51 0.371 0.208 7.217 7.797
52 0.376 0.218 7.202 7.796
53 0.358 0.238 7.165 7.762
54 0.375 0.214 7.208 7.797
55 0.373 0.211 7.211 7.796
56 0.376 0.215 7.201 7.793
57 0.376 0.216 7.201 7.792
58 0.376 0.215 7.202 7.793
59 0.376 0.215 7.202 7.792
60 0.379 0.222 7.205 7.806
61 0.376 0.216 7.200 7.793
62 0.381 0.221 7.216 7.818
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.201 7.793
65 0.971 0.468 0.233 1.672
66 1.148 0.688 0.353 2.188
67 1.154 0.911 0.377 2.441
68 1.162 0.614 0.343 2.119
69 0.147 0.648 0.000 0.795
70 0.149 0.634 0.000 0.783
71 0.152 0.629 0.000 0.781
72 0.152 0.629 0.000 0.781
73 0.519 0.662 0.096 1.277
--------------------------------------------------
tot 29.27 21.59 462.27 513.13
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): 5818.294
User time (sec): 4691.102
System time (sec): 1127.192
Elapsed time (sec): 5820.191
Maximum memory used (kb): 216956.
Average memory used (kb): N/A
Minor page faults: 378724
Major page faults: 8
Voluntary context switches: 3326