iterations/neb0_image05_iter7_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 05:31:10
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.658 0.661 0.003- 10 2.77 3 2.77 11 2.77 7 2.77 5 2.77 2 2.77 19 2.78 17 2.78
18 2.78
2 0.408 0.911 0.003- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.78 19 2.78
21 2.78
3 0.408 0.661 0.003- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 19 2.78 25 2.78
26 2.78
4 0.158 0.911 0.003- 8 2.77 2 2.77 6 2.77 9 2.77 12 2.77 3 2.77 23 2.78 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 18 2.77 23 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 2.81
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.76 46 2.77 37 2.77 42 2.77 40 2.78
47 2.78 54 2.80 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 2.81 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 2.80 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 2.80 47 2.80 45 2.80
46 2.80
64 0.658 0.659 0.238- 55 2.75 62 2.75 60 2.77 61 2.77 56 2.77 58 2.77 41 2.81 36 2.81
38 2.81
65 0.625 0.337 0.315- 71 1.12 66 2.43 60 2.47
66 0.462 0.586 0.312- 69 0.97 62 2.28 65 2.43
67 0.246 0.538 0.325- 70 1.03 72 1.33 68 1.54 53 2.77
68 0.149 0.697 0.325- 70 0.99 67 1.54 53 2.53
69 0.461 0.581 0.346- 66 0.97
70 0.147 0.613 0.315- 68 0.99 67 1.03
71 0.632 0.349 0.354- 65 1.12
72 0.360 0.447 0.347- 67 1.33
73 0.484 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)
0.657768080 0.660660130 0.002558640
0.407763830 0.910681400 0.002558310
0.407791710 0.660659970 0.002581820
0.157768790 0.910694420 0.002580370
0.907750780 0.410639310 0.002556240
0.907759920 0.160692340 0.002549030
0.657812160 0.410647910 0.002559900
0.157752460 0.160658960 0.002548260
0.907749410 0.910689900 0.002578370
0.907742750 0.660656020 0.002577780
0.657750580 0.910658700 0.002576520
0.157769010 0.660671260 0.002561460
0.657786930 0.160658390 0.002557600
0.407803080 0.410643920 0.002582650
0.407760500 0.160649490 0.002578780
0.157759250 0.410628220 0.002578010
0.741099740 0.743985160 0.080787050
0.741122130 0.493947670 0.080784290
0.491057970 0.744052460 0.080773270
0.991203800 0.494014770 0.080796380
0.491101610 0.993960120 0.080796900
0.241170340 0.244009710 0.080800850
0.241138790 0.993965700 0.080760210
0.991135750 0.243962800 0.080763040
0.490936070 0.494033110 0.080839580
0.241078100 0.743832270 0.080856480
0.241059280 0.494032480 0.080872370
0.991245390 0.743842190 0.080841430
0.741071570 0.243992380 0.080793270
0.741095670 0.993928260 0.080786190
0.491022790 0.244005120 0.080806870
0.991197940 0.993803780 0.080821100
0.325063650 0.326828640 0.158811130
0.075051330 0.576765510 0.158879060
0.074686980 0.326633080 0.158247240
0.824735100 0.576086170 0.158207970
0.574793290 0.076750230 0.158351450
0.574625850 0.826337920 0.158354730
0.324500600 0.076632440 0.158292620
0.824430350 0.826731320 0.158315030
0.574732260 0.576214750 0.158340610
0.574327480 0.327119790 0.158502880
0.324136580 0.576745360 0.159154360
0.824693040 0.326290210 0.158395710
0.324598570 0.826537130 0.158322280
0.074329050 0.076597090 0.158233540
0.075138870 0.825658690 0.158901800
0.824646850 0.076980260 0.158184440
0.410587430 0.407309720 0.238295450
0.408765730 0.157782650 0.237570750
0.158035670 0.407076010 0.237412920
0.658689110 0.158389970 0.237758080
0.157075290 0.659733550 0.238783280
0.906325470 0.910829630 0.237313310
0.905725640 0.659523380 0.237141740
0.657666260 0.909146020 0.237649660
0.158352330 0.158435180 0.237554160
0.908006950 0.408607580 0.237586610
0.908508460 0.158935750 0.237773670
0.659302190 0.408550800 0.238254720
0.408441800 0.908805510 0.237664760
0.410223970 0.659446070 0.237829480
0.158771620 0.910136430 0.237549530
0.658341530 0.658862020 0.237764770
0.625317160 0.336952850 0.315476410
0.462008950 0.585671980 0.312132020
0.246131540 0.538171920 0.324755590
0.149395780 0.696871990 0.324867510
0.461057490 0.581275440 0.345608590
0.146877180 0.612632750 0.314617460
0.631830360 0.348838700 0.353615780
0.360279450 0.446806280 0.347469260
0.483930780 0.448660350 0.373878010
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)
0.65776808 0.66066013 0.00255864
0.40776383 0.91068140 0.00255831
0.40779171 0.66065997 0.00258182
0.15776879 0.91069442 0.00258037
0.90775078 0.41063931 0.00255624
0.90775992 0.16069234 0.00254903
0.65781216 0.41064791 0.00255990
0.15775246 0.16065896 0.00254826
0.90774941 0.91068990 0.00257837
0.90774275 0.66065602 0.00257778
0.65775058 0.91065870 0.00257652
0.15776901 0.66067126 0.00256146
0.65778693 0.16065839 0.00255760
0.40780308 0.41064392 0.00258265
0.40776050 0.16064949 0.00257878
0.15775925 0.41062822 0.00257801
0.74109974 0.74398516 0.08078705
0.74112213 0.49394767 0.08078429
0.49105797 0.74405246 0.08077327
0.99120380 0.49401477 0.08079638
0.49110161 0.99396012 0.08079690
0.24117034 0.24400971 0.08080085
0.24113879 0.99396570 0.08076021
0.99113575 0.24396280 0.08076304
0.49093607 0.49403311 0.08083958
0.24107810 0.74383227 0.08085648
0.24105928 0.49403248 0.08087237
0.99124539 0.74384219 0.08084143
0.74107157 0.24399238 0.08079327
0.74109567 0.99392826 0.08078619
0.49102279 0.24400512 0.08080687
0.99119794 0.99380378 0.08082110
0.32506365 0.32682864 0.15881113
0.07505133 0.57676551 0.15887906
0.07468698 0.32663308 0.15824724
0.82473510 0.57608617 0.15820797
0.57479329 0.07675023 0.15835145
0.57462585 0.82633792 0.15835473
0.32450060 0.07663244 0.15829262
0.82443035 0.82673132 0.15831503
0.57473226 0.57621475 0.15834061
0.57432748 0.32711979 0.15850288
0.32413658 0.57674536 0.15915436
0.82469304 0.32629021 0.15839571
0.32459857 0.82653713 0.15832228
0.07432905 0.07659709 0.15823354
0.07513887 0.82565869 0.15890180
0.82464685 0.07698026 0.15818444
0.41058743 0.40730972 0.23829545
0.40876573 0.15778265 0.23757075
0.15803567 0.40707601 0.23741292
0.65868911 0.15838997 0.23775808
0.15707529 0.65973355 0.23878328
0.90632547 0.91082963 0.23731331
0.90572564 0.65952338 0.23714174
0.65766626 0.90914602 0.23764966
0.15835233 0.15843518 0.23755416
0.90800695 0.40860758 0.23758661
0.90850846 0.15893575 0.23777367
0.65930219 0.40855080 0.23825472
0.40844180 0.90880551 0.23766476
0.41022397 0.65944607 0.23782948
0.15877162 0.91013643 0.23754953
0.65834153 0.65886202 0.23776477
0.62531716 0.33695285 0.31547641
0.46200895 0.58567198 0.31213202
0.24613154 0.53817192 0.32475559
0.14939578 0.69687199 0.32486751
0.46105749 0.58127544 0.34560859
0.14687718 0.61263275 0.31461746
0.63183036 0.34883870 0.35361578
0.36027945 0.44680628 0.34746926
0.48393078 0.44866035 0.37387801
position of ions in cartesian coordinates (Angst):
10.95494334 6.34335199 0.07433467
9.56915170 8.74394020 0.07432508
8.18347985 6.34335045 0.07500810
6.79755427 8.74406521 0.07496598
12.34049855 3.94276810 0.07426494
10.95503170 1.54289328 0.07405547
9.56950215 3.94285067 0.07437127
2.63959018 1.54257278 0.07403310
15.11248812 8.74402181 0.07490787
13.72636432 6.34331253 0.07489073
12.34060355 8.74372225 0.07485412
5.41156617 6.34345885 0.07441659
8.18341837 1.54256731 0.07430445
6.79765477 3.94281236 0.07503222
5.41135141 1.54248185 0.07491978
4.02535721 3.94266162 0.07489741
12.34074101 7.14340026 2.34705876
10.95491926 4.74265631 2.34697858
9.56892639 7.14404644 2.34665842
13.72792128 4.74330057 2.34732982
10.95476050 9.54354383 2.34734493
4.02648634 2.34286800 2.34745969
8.18347905 9.54359740 2.34627900
12.34101657 2.34241759 2.34636122
8.18160548 4.74347667 2.34858489
6.79620437 7.14193228 2.34907587
5.41124341 4.74347062 2.34953752
15.11328786 7.14202753 2.34863863
9.56874440 2.34270161 2.34723947
13.72624262 9.54323792 2.34703378
6.79654961 2.34282393 2.34763458
16.49841102 9.54204272 2.34804800
5.41570542 3.13805694 4.61384658
4.02935644 5.53783478 4.61582011
2.63872066 3.13617926 4.59746422
12.33725832 5.53131207 4.59632333
6.79813574 0.73692009 4.60049177
10.95158020 7.93411325 4.60058706
4.02251316 0.73578913 4.59878261
13.72331810 7.93789049 4.59943368
9.56621502 5.53254664 4.60017684
8.18088215 3.14085242 4.60489117
6.79082759 5.53764131 4.62381824
10.95206093 3.13288718 4.60177763
8.18065747 7.93602597 4.59964431
1.24869066 0.73544971 4.59706620
5.41005355 7.92759159 4.61648076
9.56951193 0.73912873 4.59563972
6.81004161 3.91079892 6.92305789
5.40660412 1.51495579 6.90200361
4.00873036 3.90855494 6.89741827
8.18084588 1.52078699 6.90744600
5.39867682 6.33445540 6.93723053
15.09747563 8.74536344 6.89452436
13.69772209 6.33243744 6.88953983
12.33128324 8.72919819 6.90429614
2.63391347 1.52122108 6.90152163
12.33207589 3.92326037 6.90246438
10.95359312 1.52602732 6.90789893
9.57439674 3.92271519 6.92187459
9.56626938 8.72592878 6.90473483
8.20371687 6.33169515 6.90952034
6.80557936 8.73870765 6.90138712
10.95133339 6.32608737 6.90764036
8.80070861 3.23526490 9.16535104
8.36888881 5.62335057 9.06818844
5.71216376 5.16727704 9.43493361
5.51940991 6.69104146 9.43818516
8.33396807 5.58113703 10.04076359
5.02451054 5.88221537 9.14039647
8.93880840 3.34938732 10.27339178
6.47122930 4.29002656 10.09482054
7.85241697 4.30782848 10.86205846
--------------------------------------------------------------------------------------------------------
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 4532 (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) : 0.4239288E+04 (-0.2539616E+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 268,
dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem
Tr[quadrupol] -14265.675798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64326195
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408522.61234295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.07748317
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00029893
eigenvalues EBANDS = 2480.13254371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.28760483 eV
energy without entropy = 4239.28790376 energy(sigma->0) = 4239.28770448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4341720E+04 (-0.3938278E+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 268,
dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem
Tr[quadrupol] -14265.675798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64326195
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408522.61234295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.07748317
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00260026
eigenvalues EBANDS = -1861.58996464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.43200432 eV
energy without entropy = -102.43460458 energy(sigma->0) = -102.43287107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3235988E+03 (-0.3029659E+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 268,
dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem
Tr[quadrupol] -14265.675798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64326195
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408522.61234295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.07748317
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01111374
eigenvalues EBANDS = -2185.19732108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.03084728 eV
energy without entropy = -426.04196102 energy(sigma->0) = -426.03455186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8603463E+01 (-0.8500805E+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 268,
dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem
Tr[quadrupol] -14265.675798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009121 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64326195
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408522.61234295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.07748317
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01515904
eigenvalues EBANDS = -2193.80482937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.63431028 eV
energy without entropy = -434.64946932 energy(sigma->0) = -434.63936329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.3073828E+00 (-0.3063611E+00)
number of electron 674.0000007 magnetization 69.7983125
augmentation part 188.6890329 magnetization 54.5252582
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000124 electrons x Angstroem
Tr[quadrupol] -14265.675798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99530E+01 rms(broyden)= 0.99527E+01
rms(prec ) = 0.10021E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64326195
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408522.61234295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.07748317
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01547127
eigenvalues EBANDS = -2194.11252439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94169307 eV
energy without entropy = -434.95716434 energy(sigma->0) = -434.94685016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.5596088E+02 (-0.1142467E+02)
number of electron 674.0000007 magnetization 66.5430789
augmentation part 198.6121609 magnetization 48.6947327
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.157014 electrons x Angstroem
Tr[quadrupol] -14257.728476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000721 eV
added-field ion interaction 8.724385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68240E+01 rms(broyden)= 0.68237E+01
rms(prec ) = 0.70932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0386
1.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.37604663
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407802.10237551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.08343083
PAW double counting = 52081.67565109 -50373.28813906
entropy T*S EENTRO = 0.00114435
eigenvalues EBANDS = -2783.92160522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.98081270 eV
energy without entropy = -378.98195704 energy(sigma->0) = -378.98119415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10441
total energy-change (2. order) :-0.2281252E+03 (-0.2449327E+02)
number of electron 674.0000008 magnetization 64.4764632
augmentation part 188.9284768 magnetization 48.4580959
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -4.100936 electrons x Angstroem
Tr[quadrupol] -14269.653335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.492005 eV
added-field ion interaction -166.687403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11490E+02 rms(broyden)= 0.11490E+02
rms(prec ) = 0.14412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7760
1.2985 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1186.47297505
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408534.25772006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.39020907
PAW double counting = 56967.09609694 -55302.54355095
entropy T*S EENTRO = -0.02197409
eigenvalues EBANDS = -2048.43710922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -607.10603908 eV
energy without entropy = -607.08406499 energy(sigma->0) = -607.09871439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) : 0.8814307E+02 (-0.1115474E+02)
number of electron 674.0000006 magnetization 62.5843231
augmentation part 198.1992308 magnetization 48.6346717
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 3.475694 electrons x Angstroem
Tr[quadrupol] -14276.472792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.353416 eV
added-field ion interaction 141.273695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91401E+01 rms(broyden)= 0.91392E+01
rms(prec ) = 0.11067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
1.5666 0.3973 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1494.57266239
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408196.97118191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.25400893
PAW double counting = 59404.18780301 -57768.85352769
entropy T*S EENTRO = 0.00218471
eigenvalues EBANDS = -2578.34995381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -518.96297018 eV
energy without entropy = -518.96515489 energy(sigma->0) = -518.96369842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) : 0.1299812E+03 (-0.5051135E+01)
number of electron 674.0000008 magnetization 60.2773960
augmentation part 201.7859484 magnetization 46.3839259
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.307222 electrons x Angstroem
Tr[quadrupol] -14259.411180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002761 eV
added-field ion interaction -9.737496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40313E+01 rms(broyden)= 0.40300E+01
rms(prec ) = 0.51263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
1.8361 0.5966 0.4289 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.91212573
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407807.56179945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.40174327
PAW double counting = 61110.04385840 -59493.29354971
entropy T*S EENTRO = -0.02457908
eigenvalues EBANDS = -2670.65461207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98177872 eV
energy without entropy = -388.95719964 energy(sigma->0) = -388.97358570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10131
total energy-change (2. order) : 0.3158702E+01 (-0.2503275E+01)
number of electron 674.0000007 magnetization 58.8572151
augmentation part 200.8046881 magnetization 41.5232835
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.307183 electrons x Angstroem
Tr[quadrupol] -14271.413277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002761 eV
added-field ion interaction 9.736253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37370E+01 rms(broyden)= 0.37367E+01
rms(prec ) = 0.46726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7316
2.0004 0.7438 0.3897 0.3897 0.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.38587517
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408135.81094380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.47064839
PAW double counting = 61429.68483544 -59806.36374047
entropy T*S EENTRO = 0.00544798
eigenvalues EBANDS = -2364.39023346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.82307657 eV
energy without entropy = -385.82852455 energy(sigma->0) = -385.82489256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9952
total energy-change (2. order) : 0.7710010E+01 (-0.9771488E+00)
number of electron 674.0000007 magnetization 57.4006774
augmentation part 200.9116354 magnetization 40.1188334
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.577531 electrons x Angstroem
Tr[quadrupol] -14267.467777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009758 eV
added-field ion interaction -7.966213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19213E+01 rms(broyden)= 0.19210E+01
rms(prec ) = 0.22633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
2.0167 0.6820 0.6820 0.1333 0.3045 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.67641220
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408065.25812630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.46275979
PAW double counting = 61820.14961938 -60200.34310097
entropy T*S EENTRO = 0.00137588
eigenvalues EBANDS = -2405.99704033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.11306616 eV
energy without entropy = -378.11444204 energy(sigma->0) = -378.11352479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10041
total energy-change (2. order) :-0.8413441E+00 (-0.2643679E+00)
number of electron 674.0000007 magnetization 56.1949734
augmentation part 200.7466162 magnetization 39.4290701
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.239686 electrons x Angstroem
Tr[quadrupol] -14269.471666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001681 eV
added-field ion interaction 5.451531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17314E+01 rms(broyden)= 0.17313E+01
rms(prec ) = 0.21447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
2.0042 0.7803 0.7803 0.4132 0.4132 0.1326 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.10223386
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408113.21730255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.30478010
PAW double counting = 61936.13739176 -60316.31904163
entropy T*S EENTRO = 0.00041411
eigenvalues EBANDS = -2371.15792011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.95441028 eV
energy without entropy = -378.95482439 energy(sigma->0) = -378.95454831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) :-0.1005168E+00 (-0.1366708E+00)
number of electron 674.0000007 magnetization 54.7334922
augmentation part 200.8115240 magnetization 38.5747988
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.172345 electrons x Angstroem
Tr[quadrupol] -14267.395240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000869 eV
added-field ion interaction 0.320401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11456E+01 rms(broyden)= 0.11456E+01
rms(prec ) = 0.12163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
2.0140 0.8648 0.8648 0.5524 0.3595 0.3595 0.1327 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97191497
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408066.97083646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.64591835
PAW double counting = 61894.95017742 -60274.95257620
entropy T*S EENTRO = -0.00802388
eigenvalues EBANDS = -2411.88653543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.05492705 eV
energy without entropy = -379.04690316 energy(sigma->0) = -379.05225242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) :-0.2789132E+01 (-0.7207492E-01)
number of electron 674.0000007 magnetization 52.1511231
augmentation part 200.8462506 magnetization 36.3149479
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.171771 electrons x Angstroem
Tr[quadrupol] -14266.624186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000863 eV
added-field ion interaction 0.831835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10116E+01 rms(broyden)= 0.10115E+01
rms(prec ) = 0.10503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
2.0526 0.9935 0.9935 0.7738 0.4126 0.4126 0.1327 0.2366 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48335451
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408050.61092416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35434200
PAW double counting = 61887.70274226 -60267.72746649
entropy T*S EENTRO = -0.00205303
eigenvalues EBANDS = -2429.23908855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.84405927 eV
energy without entropy = -381.84200624 energy(sigma->0) = -381.84337493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.3616500E+01 (-0.4632065E-01)
number of electron 674.0000007 magnetization 49.3358153
augmentation part 200.8145470 magnetization 33.8913313
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.168921 electrons x Angstroem
Tr[quadrupol] -14266.739107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000835 eV
added-field ion interaction 0.818030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10178E+01 rms(broyden)= 0.10178E+01
rms(prec ) = 0.11479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6972
2.0452 1.2685 0.7666 0.7666 0.5777 0.5777 0.3742 0.1327 0.2510 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46957803
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408062.38059215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84395035
PAW double counting = 61946.51748586 -60326.98426490
entropy T*S EENTRO = -0.00626716
eigenvalues EBANDS = -2418.11548393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.46055972 eV
energy without entropy = -385.45429256 energy(sigma->0) = -385.45847067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.2653742E+01 (-0.7867626E-01)
number of electron 674.0000007 magnetization 45.8024205
augmentation part 200.5642486 magnetization 30.7807959
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.199687 electrons x Angstroem
Tr[quadrupol] -14267.862225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001167 eV
added-field ion interaction 0.967020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87531E+00 rms(broyden)= 0.87530E+00
rms(prec ) = 0.97217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7389
1.9483 1.9483 0.8142 0.8142 0.8557 0.4485 0.3611 0.3611 0.1327 0.2292
0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61823629
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408103.21734291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.38978895
PAW double counting = 61962.41933724 -60342.50618325
entropy T*S EENTRO = -0.00355301
eigenvalues EBANDS = -2379.00961908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.11430158 eV
energy without entropy = -388.11074857 energy(sigma->0) = -388.11311724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11687
total energy-change (2. order) :-0.4493415E+01 (-0.1359509E+00)
number of electron 674.0000007 magnetization 42.9292397
augmentation part 200.3041296 magnetization 28.9148090
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.184961 electrons x Angstroem
Tr[quadrupol] -14269.397294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001001 eV
added-field ion interaction 0.895707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68382E+00 rms(broyden)= 0.68380E+00
rms(prec ) = 0.73477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
2.1805 2.1805 0.8761 0.8761 0.9022 0.5485 0.4123 0.4123 0.1327 0.2761
0.2355 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54708915
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408152.14843552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.62210507
PAW double counting = 61895.63104401 -60274.65981421
entropy T*S EENTRO = -0.01035782
eigenvalues EBANDS = -2332.78438104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.60771617 eV
energy without entropy = -392.59735835 energy(sigma->0) = -392.60426356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11581
total energy-change (2. order) :-0.3754815E+01 (-0.1006727E+00)
number of electron 674.0000007 magnetization 38.2876968
augmentation part 200.1796938 magnetization 25.3193802
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.120354 electrons x Angstroem
Tr[quadrupol] -14270.755676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction 0.582837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62515E+00 rms(broyden)= 0.62513E+00
rms(prec ) = 0.64921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8065
2.5360 2.5360 0.8985 0.8985 0.8886 0.7574 0.4216 0.4216 0.1327 0.3206
0.2329 0.2329 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23479643
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408185.84170665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.99580940
PAW double counting = 61813.55310405 -60191.88164721
entropy T*S EENTRO = -0.01621545
eigenvalues EBANDS = -2300.60170580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.36253104 eV
energy without entropy = -396.34631559 energy(sigma->0) = -396.35712589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12293
total energy-change (2. order) :-0.4471753E+01 (-0.1727203E+00)
number of electron 674.0000007 magnetization 35.3913067
augmentation part 200.1171635 magnetization 24.0890228
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.036916 electrons x Angstroem
Tr[quadrupol] -14272.602520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -1.059930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57374E+00 rms(broyden)= 0.57372E+00
rms(prec ) = 0.59659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8029
2.6975 2.6975 0.9023 0.9023 0.8445 0.8445 0.4320 0.4320 0.3850 0.1327
0.2959 0.2513 0.2114 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59241332
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408225.41468207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.94802597
PAW double counting = 61695.34613963 -60073.00703344
entropy T*S EENTRO = -0.01897630
eigenvalues EBANDS = -2261.47520561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.83428433 eV
energy without entropy = -400.81530803 energy(sigma->0) = -400.82795890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11349
total energy-change (2. order) :-0.2414052E+01 (-0.6114979E-01)
number of electron 674.0000007 magnetization 29.6546563
augmentation part 200.0770551 magnetization 19.3630176
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.141261 electrons x Angstroem
Tr[quadrupol] -14273.323074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000584 eV
added-field ion interaction -6.163175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51182E+00 rms(broyden)= 0.51180E+00
rms(prec ) = 0.52991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
3.9935 2.3218 1.2282 1.2282 0.7762 0.7762 0.6667 0.4316 0.4316 0.3536
0.1327 0.2767 0.2293 0.2135 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.48862431
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408241.66136904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.14712332
PAW double counting = 61658.42422577 -60036.10375678
entropy T*S EENTRO = -0.01131627
eigenvalues EBANDS = -2240.72690175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.24833625 eV
energy without entropy = -403.23701998 energy(sigma->0) = -403.24456416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12670
total energy-change (2. order) :-0.4089741E+01 (-0.1761427E+00)
number of electron 674.0000007 magnetization 25.2770767
augmentation part 199.9575359 magnetization 17.3720385
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.249814 electrons x Angstroem
Tr[quadrupol] -14274.905703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001826 eV
added-field ion interaction -11.644674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54553E+00 rms(broyden)= 0.54551E+00
rms(prec ) = 0.58093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
4.4848 2.4023 1.3118 1.3118 0.8125 0.8125 0.6445 0.4636 0.4636 0.3937
0.1327 0.3129 0.2367 0.2367 0.2081 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.00588343
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408270.21713771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.04350176
PAW double counting = 61622.10858285 -60000.17206141
entropy T*S EENTRO = -0.02742157
eigenvalues EBANDS = -2207.27445833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.33807679 eV
energy without entropy = -407.31065522 energy(sigma->0) = -407.32893627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11894
total energy-change (2. order) :-0.2589689E+01 (-0.8427212E-01)
number of electron 674.0000007 magnetization 25.0001512
augmentation part 199.8919508 magnetization 19.2464217
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.363005 electrons x Angstroem
Tr[quadrupol] -14275.778243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003855 eV
added-field ion interaction -14.754764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55544E+00 rms(broyden)= 0.55543E+00
rms(prec ) = 0.57153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8722
4.5623 2.2538 1.2843 1.2843 0.8163 0.8163 0.4646 0.6985 0.4529 0.4529
0.4030 0.1327 0.3188 0.2422 0.2422 0.2092 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.89376385
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408279.46322879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.93389783
PAW double counting = 61533.64430782 -59911.48178599
entropy T*S EENTRO = -0.02970545
eigenvalues EBANDS = -2195.62004939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92776595 eV
energy without entropy = -409.89806050 energy(sigma->0) = -409.91786414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.4088349E+00 (-0.3489973E-02)
number of electron 674.0000007 magnetization 25.0648074
augmentation part 199.8862210 magnetization 19.4598342
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.371661 electrons x Angstroem
Tr[quadrupol] -14275.811346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004041 eV
added-field ion interaction -15.106614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55127E+00 rms(broyden)= 0.55127E+00
rms(prec ) = 0.56671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8561
4.5361 2.2147 1.2808 1.2808 0.9472 0.8240 0.8240 0.7019 0.4568 0.4568
0.4069 0.3221 0.1327 0.2424 0.2424 0.2090 0.1930 0.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.54172824
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408279.71603405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54766897
PAW double counting = 61525.38989111 -59903.19575973
entropy T*S EENTRO = -0.02914657
eigenvalues EBANDS = -2195.06998303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33660088 eV
energy without entropy = -410.30745431 energy(sigma->0) = -410.32688536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) : 0.3563004E-01 (-0.7894722E-03)
number of electron 674.0000007 magnetization 26.6653199
augmentation part 199.8872365 magnetization 21.0242124
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.371078 electrons x Angstroem
Tr[quadrupol] -14275.796571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004028 eV
added-field ion interaction -15.082891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54969E+00 rms(broyden)= 0.54969E+00
rms(prec ) = 0.56484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
4.7756 2.2214 1.5847 1.2887 1.2887 0.8360 0.8360 0.6864 0.4722 0.4501
0.4501 0.3276 0.1327 0.2429 0.2429 0.2093 0.1932 0.2084 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.56546376
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408279.61351609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57893820
PAW double counting = 61526.96932212 -59904.77960024
entropy T*S EENTRO = -0.02936981
eigenvalues EBANDS = -2195.18724296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30097084 eV
energy without entropy = -410.27160103 energy(sigma->0) = -410.29118090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12348
total energy-change (2. order) : 0.5284137E+00 (-0.5769580E-02)
number of electron 674.0000007 magnetization 27.8448920
augmentation part 199.9176579 magnetization 21.1267417
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.357573 electrons x Angstroem
Tr[quadrupol] -14275.533956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003741 eV
added-field ion interaction -14.533983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52251E+00 rms(broyden)= 0.52251E+00
rms(prec ) = 0.53613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
5.3149 2.8725 2.2295 1.3205 1.3205 0.8459 0.8459 0.6920 0.5298 0.5298
0.4292 0.4292 0.3773 0.1327 0.3096 0.2429 0.2429 0.2088 0.1970 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.11465985
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408277.08045718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08071903
PAW double counting = 61533.77182294 -59911.44443903
entropy T*S EENTRO = -0.03040734
eigenvalues EBANDS = -2198.37948963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77255717 eV
energy without entropy = -409.74214983 energy(sigma->0) = -409.76242139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14873
total energy-change (2. order) :-0.7799829E+00 (-0.1744048E-01)
number of electron 674.0000007 magnetization 32.8642672
augmentation part 199.9394446 magnetization 25.3284296
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.346513 electrons x Angstroem
Tr[quadrupol] -14275.486246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003513 eV
added-field ion interaction -14.084439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55593E+00 rms(broyden)= 0.55592E+00
rms(prec ) = 0.57498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0267
5.4680 4.4814 2.2364 1.3570 1.3570 0.8601 0.8601 0.6374 0.6374 0.6296
0.4373 0.4373 0.3475 0.3475 0.1327 0.2560 0.2560 0.2315 0.2102 0.1901
0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.56443164
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408272.66306602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.56769327
PAW double counting = 61498.32353518 -59875.76112793
entropy T*S EENTRO = -0.02566560
eigenvalues EBANDS = -2203.75337480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55254006 eV
energy without entropy = -410.52687446 energy(sigma->0) = -410.54398486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15012
total energy-change (2. order) : 0.3562215E+00 (-0.1964144E-01)
number of electron 674.0000007 magnetization 32.3363627
augmentation part 199.9431249 magnetization 22.7764247
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.276909 electrons x Angstroem
Tr[quadrupol] -14274.817490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002243 eV
added-field ion interaction -11.255278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60807E+00 rms(broyden)= 0.60806E+00
rms(prec ) = 0.62613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9750
5.5323 4.2551 2.2280 1.3566 1.3566 0.8582 0.8582 0.6384 0.6384 0.6407
0.4348 0.4348 0.3457 0.3457 0.1327 0.2574 0.2574 0.2325 0.2101 0.1915
0.1873 0.0582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.39486245
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408259.49481702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.31432722
PAW double counting = 61529.58001997 -59906.92941683
entropy T*S EENTRO = -0.00934399
eigenvalues EBANDS = -2220.24698452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19631854 eV
energy without entropy = -410.18697455 energy(sigma->0) = -410.19320388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) :-0.2914810E+00 (-0.3673248E-03)
number of electron 674.0000007 magnetization 24.2664044
augmentation part 199.9402159 magnetization 14.8460131
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.283124 electrons x Angstroem
Tr[quadrupol] -14274.898434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002345 eV
added-field ion interaction -11.507923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59370E+00 rms(broyden)= 0.59370E+00
rms(prec ) = 0.61208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0225
7.8986 2.1689 1.7166 1.7166 1.3804 1.3804 0.8597 0.8597 0.7778 0.7778
0.5569 0.4550 0.4550 0.3708 0.3708 0.1327 0.2847 0.2847 0.2493 0.2374
0.2098 0.1923 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.14211529
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408260.76662650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.00114361
PAW double counting = 61526.30497443 -59903.66052656
entropy T*S EENTRO = -0.00998306
eigenvalues EBANDS = -2218.69393092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48779951 eV
energy without entropy = -410.47781646 energy(sigma->0) = -410.48447183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16702
total energy-change (2. order) :-0.1529286E+01 (-0.5206839E-01)
number of electron 674.0000007 magnetization 20.1068215
augmentation part 199.9120466 magnetization 14.1050513
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.387854 electrons x Angstroem
Tr[quadrupol] -14275.943033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004401 eV
added-field ion interaction -14.607573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65331E+00 rms(broyden)= 0.65330E+00
rms(prec ) = 0.67715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
9.7695 1.9805 1.9805 2.1961 1.4368 1.4368 0.8595 0.8595 0.8959 0.8959
0.4833 0.4833 0.4914 0.3740 0.3740 0.1327 0.3033 0.3033 0.2477 0.2388
0.2086 0.2045 0.1919 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.04040926
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408271.60119367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39891837
PAW double counting = 61465.91235297 -59843.59532103
entropy T*S EENTRO = -0.03008204
eigenvalues EBANDS = -2204.33720374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01708570 eV
energy without entropy = -411.98700366 energy(sigma->0) = -412.00705836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16002
total energy-change (2. order) :-0.6342237E+00 (-0.2201833E-01)
number of electron 674.0000007 magnetization 12.3313185
augmentation part 199.9091866 magnetization 8.1222237
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.438360 electrons x Angstroem
Tr[quadrupol] -14276.075583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005622 eV
added-field ion interaction -15.201858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64376E+00 rms(broyden)= 0.64375E+00
rms(prec ) = 0.65942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
12.8069 2.1016 2.1016 2.2257 1.5204 1.5204 1.0054 1.0054 0.8431 0.8431
0.5207 0.4574 0.4574 0.4172 0.4172 0.3424 0.1327 0.3100 0.2523 0.2523
0.2335 0.2102 0.1921 0.1887 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.44490381
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408262.23868597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70436288
PAW double counting = 61424.90018603 -59802.71352921
entropy T*S EENTRO = -0.01912757
eigenvalues EBANDS = -2212.92445355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65130939 eV
energy without entropy = -412.63218182 energy(sigma->0) = -412.64493354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16735
total energy-change (2. order) :-0.4624365E+00 (-0.3240415E-01)
number of electron 674.0000007 magnetization 8.4187058
augmentation part 199.9377041 magnetization 6.5270569
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.464511 electrons x Angstroem
Tr[quadrupol] -14276.443340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006312 eV
added-field ion interaction -13.336880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52037E+00 rms(broyden)= 0.52036E+00
rms(prec ) = 0.55378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
14.2457 2.0787 2.0787 2.1837 1.5369 1.5369 1.0294 1.0294 0.8417 0.8417
0.5086 0.4728 0.4728 0.4268 0.4268 0.3319 0.3319 0.1327 0.2504 0.2504
0.2430 0.2430 0.2096 0.1925 0.1816 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.30919125
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408245.97130359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06717227
PAW double counting = 61357.12754034 -59735.10717329
entropy T*S EENTRO = 0.01396733
eigenvalues EBANDS = -2230.74817435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.11374586 eV
energy without entropy = -413.12771319 energy(sigma->0) = -413.11840164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14873
total energy-change (2. order) :-0.2713176E+00 (-0.7926354E-02)
number of electron 674.0000007 magnetization 8.3972660
augmentation part 199.9685420 magnetization 6.9995187
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.486827 electrons x Angstroem
Tr[quadrupol] -14276.427994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006933 eV
added-field ion interaction -12.525102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35632E+00 rms(broyden)= 0.35631E+00
rms(prec ) = 0.37883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
14.2404 2.1041 2.1041 2.1365 1.5059 1.5059 1.0313 1.0313 0.8456 0.8456
0.4840 0.4840 0.4807 0.3929 0.3929 0.3901 0.3901 0.1327 0.3218 0.3218
0.2539 0.2539 0.2349 0.2100 0.1922 0.1830 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.12034763
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408234.31513364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68189935
PAW double counting = 61346.61818994 -59724.83774960
entropy T*S EENTRO = 0.01425849
eigenvalues EBANDS = -2242.86190979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38506344 eV
energy without entropy = -413.39932193 energy(sigma->0) = -413.38981627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10773
total energy-change (2. order) :-0.2817462E+00 (-0.6313105E-03)
number of electron 674.0000007 magnetization 8.8618847
augmentation part 199.9834719 magnetization 7.4823182
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.487472 electrons x Angstroem
Tr[quadrupol] -14276.174706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006952 eV
added-field ion interaction -12.541720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32145E+00 rms(broyden)= 0.32145E+00
rms(prec ) = 0.33303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
14.6839 2.2806 2.2806 1.8870 1.6055 1.6055 0.9726 0.9726 0.9431 0.9431
0.8178 0.8178 0.4895 0.4895 0.4582 0.4244 0.4244 0.3490 0.1327 0.3064
0.2615 0.2615 0.2504 0.2366 0.2099 0.1923 0.1823 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.10371091
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408226.44760643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36499573
PAW double counting = 61365.72859855 -59744.09107907
entropy T*S EENTRO = 0.01383647
eigenvalues EBANDS = -2250.53429999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66680965 eV
energy without entropy = -413.68064611 energy(sigma->0) = -413.67142180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13989
total energy-change (2. order) :-0.6362477E+00 (-0.4104508E-02)
number of electron 674.0000007 magnetization 7.8309409
augmentation part 200.0345896 magnetization 6.4383863
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.434998 electrons x Angstroem
Tr[quadrupol] -14275.329639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005536 eV
added-field ion interaction -11.191645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33848E+00 rms(broyden)= 0.33847E+00
rms(prec ) = 0.36077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
16.0720 2.2139 2.2139 2.0681 2.0681 1.3992 1.2147 1.2147 0.9145 0.9145
0.7902 0.7902 0.4931 0.4931 0.4497 0.4497 0.4262 0.3616 0.1327 0.3233
0.2790 0.2628 0.2553 0.2364 0.2100 0.2100 0.1922 0.1826 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.45520242
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408196.60681143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60167714
PAW double counting = 61422.90773204 -59801.66900921
entropy T*S EENTRO = 0.01381458
eigenvalues EBANDS = -2281.20069706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30305734 eV
energy without entropy = -414.31687192 energy(sigma->0) = -414.30766220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14121
total energy-change (2. order) :-0.2236210E+00 (-0.4261218E-02)
number of electron 674.0000007 magnetization 5.4285441
augmentation part 200.0796339 magnetization 4.2012087
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.385491 electrons x Angstroem
Tr[quadrupol] -14274.480933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004347 eV
added-field ion interaction -9.917946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27264E+00 rms(broyden)= 0.27264E+00
rms(prec ) = 0.29683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
18.0587 2.3789 2.3789 1.9825 1.9825 1.3831 1.2769 1.2769 0.9460 0.9460
0.7852 0.7852 0.5388 0.5388 0.4656 0.4656 0.4069 0.4069 0.3513 0.1327
0.2861 0.2861 0.2538 0.2538 0.2359 0.2099 0.1923 0.1828 0.1764 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.73008990
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408164.82346285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18740900
PAW double counting = 61463.29131724 -59842.45026763
entropy T*S EENTRO = 0.01241413
eigenvalues EBANDS = -2313.66921227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52667831 eV
energy without entropy = -414.53909243 energy(sigma->0) = -414.53081635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13749
total energy-change (2. order) :-0.2237131E+00 (-0.3963787E-02)
number of electron 674.0000007 magnetization 2.9455087
augmentation part 200.1198392 magnetization 2.0688974
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.344811 electrons x Angstroem
Tr[quadrupol] -14273.731990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003478 eV
added-field ion interaction -6.813753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14931E+00 rms(broyden)= 0.14931E+00
rms(prec ) = 0.16242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
19.9074 2.6158 2.6158 1.8827 1.8827 1.4053 1.3185 1.3185 0.9596 0.9596
0.8186 0.8186 0.5831 0.5831 0.4906 0.4906 0.4846 0.4007 0.4007 0.3420
0.1327 0.2969 0.2732 0.2516 0.2516 0.2358 0.2099 0.1923 0.1825 0.1771
0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.83515167
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408132.77904071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75882359
PAW double counting = 61487.83452294 -59867.35891690
entropy T*S EENTRO = 0.00563572
eigenvalues EBANDS = -2348.24160195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75039145 eV
energy without entropy = -414.75602717 energy(sigma->0) = -414.75227002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13470
total energy-change (2. order) :-0.4582466E+00 (-0.3533106E-02)
number of electron 674.0000007 magnetization 2.2047101
augmentation part 200.1678078 magnetization 1.8231404
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.307964 electrons x Angstroem
Tr[quadrupol] -14272.889669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002775 eV
added-field ion interaction -1.491372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98192E-01 rms(broyden)= 0.98185E-01
rms(prec ) = 0.10292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
20.4126 2.6484 2.6484 1.8750 1.8750 1.4319 1.4319 1.4346 0.9443 0.9443
0.8370 0.8370 0.5917 0.5917 0.5528 0.4963 0.4963 0.4184 0.4184 0.1327
0.3351 0.3332 0.2989 0.2622 0.2541 0.2541 0.2358 0.2099 0.1923 0.1825
0.1769 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15823655
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408097.20696971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15132961
PAW double counting = 61496.45509829 -59876.17042951
entropy T*S EENTRO = 0.00086076
eigenvalues EBANDS = -2388.79179821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20863804 eV
energy without entropy = -415.20949880 energy(sigma->0) = -415.20892496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12109
total energy-change (2. order) :-0.3095679E+00 (-0.1461278E-02)
number of electron 674.0000007 magnetization 2.1259046
augmentation part 200.1917534 magnetization 1.9300200
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.245101 electrons x Angstroem
Tr[quadrupol] -14271.819319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001757 eV
added-field ion interaction -9.231146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11394E+00 rms(broyden)= 0.11393E+00
rms(prec ) = 0.14016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3688
20.5792 2.7844 2.7844 1.8625 1.8625 1.6022 1.4422 1.4422 0.9658 0.9658
0.8206 0.8206 0.7265 0.7265 0.5130 0.5130 0.4679 0.4679 0.4318 0.3712
0.3712 0.1327 0.2979 0.2755 0.2755 0.2548 0.2361 0.2441 0.2099 0.1923
0.1826 0.1769 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.41947987
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408076.27061939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78390125
PAW double counting = 61495.98908145 -59875.67194902
entropy T*S EENTRO = -0.00006881
eigenvalues EBANDS = -2401.96306544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51820590 eV
energy without entropy = -415.51813709 energy(sigma->0) = -415.51818296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11869
total energy-change (2. order) :-0.1095266E+00 (-0.1344214E-02)
number of electron 674.0000007 magnetization 1.8257421
augmentation part 200.1971004 magnetization 1.6545174
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.194797 electrons x Angstroem
Tr[quadrupol] -14270.941681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001110 eV
added-field ion interaction -10.242533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10986E+00 rms(broyden)= 0.10986E+00
rms(prec ) = 0.13254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
21.0101 3.0943 3.0943 1.8660 1.8660 1.9365 1.3539 1.3539 1.0009 1.0009
0.8690 0.8690 0.7576 0.7576 0.5290 0.5290 0.4836 0.4836 0.4070 0.4070
0.3758 0.1327 0.3216 0.2964 0.2693 0.2528 0.2512 0.2359 0.2100 0.1923
0.2055 0.1825 0.1769 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.40874005
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408056.31442374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65060942
PAW double counting = 61502.11076316 -59881.73206426
entropy T*S EENTRO = 0.00024597
eigenvalues EBANDS = -2420.94663723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62773245 eV
energy without entropy = -415.62797842 energy(sigma->0) = -415.62781444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12550
total energy-change (2. order) :-0.1410979E+00 (-0.1939936E-02)
number of electron 674.0000007 magnetization 0.9195097
augmentation part 200.2006072 magnetization 0.8031481
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.152295 electrons x Angstroem
Tr[quadrupol] -14269.937635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000679 eV
added-field ion interaction -8.462149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79694E-01 rms(broyden)= 0.79689E-01
rms(prec ) = 0.83327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
21.9037 3.1859 3.1859 2.2257 1.8839 1.8839 1.3177 1.3177 1.0967 1.0967
0.8773 0.8773 0.7053 0.7053 0.5756 0.5431 0.5431 0.4798 0.4798 0.3920
0.3920 0.3385 0.1327 0.2928 0.2928 0.2633 0.2359 0.2542 0.2506 0.2099
0.1923 0.1825 0.1770 0.1701 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.18955578
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408029.12278988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47216886
PAW double counting = 61508.43775275 -59887.97641940
entropy T*S EENTRO = -0.00034084
eigenvalues EBANDS = -2449.96379182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76883037 eV
energy without entropy = -415.76848953 energy(sigma->0) = -415.76871676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11754
total energy-change (2. order) :-0.1347982E+00 (-0.1175139E-02)
number of electron 674.0000007 magnetization 0.4727928
augmentation part 200.2057953 magnetization 0.5296286
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.125593 electrons x Angstroem
Tr[quadrupol] -14269.193443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -6.978502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64597E-01 rms(broyden)= 0.64594E-01
rms(prec ) = 0.71201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
22.3277 3.1055 2.7406 2.7406 1.8889 1.8889 1.3058 1.3058 1.2343 1.2343
0.8738 0.8738 0.7131 0.7131 0.6579 0.5411 0.5411 0.4710 0.4710 0.3933
0.3933 0.3548 0.3548 0.1327 0.3065 0.2866 0.2602 0.2602 0.2360 0.2470
0.2099 0.1923 0.1825 0.1769 0.1696 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.67341972
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408007.11852950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29458270
PAW double counting = 61505.73922973 -59885.20607375
entropy T*S EENTRO = -0.00011875
eigenvalues EBANDS = -2473.48117286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90362853 eV
energy without entropy = -415.90350978 energy(sigma->0) = -415.90358894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10846
total energy-change (2. order) :-0.6059266E-01 (-0.3844605E-03)
number of electron 674.0000007 magnetization 0.3686996
augmentation part 200.2113103 magnetization 0.5069259
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.121310 electrons x Angstroem
Tr[quadrupol] -14268.999147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction -6.378560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53107E-01 rms(broyden)= 0.53106E-01
rms(prec ) = 0.54428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
22.5887 4.2379 2.6376 2.6376 1.8866 1.8866 1.6740 1.3052 1.3052 0.8695
0.8695 0.9651 0.9651 0.7127 0.7127 0.5616 0.5616 0.5154 0.4799 0.4799
0.3981 0.3981 0.3605 0.1327 0.3237 0.2947 0.2703 0.2359 0.2578 0.2499
0.2499 0.2099 0.1923 0.1825 0.1770 0.1694 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.27339250
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -408000.00916950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20939604
PAW double counting = 61500.64968285 -59880.08681050
entropy T*S EENTRO = 0.00015635
eigenvalues EBANDS = -2481.19590310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96422118 eV
energy without entropy = -415.96437753 energy(sigma->0) = -415.96427330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12238
total energy-change (2. order) :-0.1217992E+00 (-0.1367318E-02)
number of electron 674.0000007 magnetization 0.4760155
augmentation part 200.2141012 magnetization 0.5934201
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.108160 electrons x Angstroem
Tr[quadrupol] -14268.301863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -5.364408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46571E-01 rms(broyden)= 0.46570E-01
rms(prec ) = 0.48324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
22.6313 4.7975 2.6445 2.6445 1.8857 1.8857 1.8284 1.3010 1.3010 1.1380
1.1380 0.8632 0.8632 0.7166 0.7166 0.5497 0.5497 0.5647 0.4884 0.4884
0.4417 0.3997 0.3997 0.3449 0.1327 0.3008 0.3008 0.2677 0.2534 0.2534
0.2360 0.2426 0.2099 0.1923 0.1825 0.1769 0.1694 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28763263
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407981.06825543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05446502
PAW double counting = 61502.71344282 -59882.11430361
entropy T*S EENTRO = 0.00044647
eigenvalues EBANDS = -2501.15448249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08602040 eV
energy without entropy = -416.08646687 energy(sigma->0) = -416.08616922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12015
total energy-change (2. order) :-0.5422499E-01 (-0.9338093E-03)
number of electron 674.0000007 magnetization 0.2836070
augmentation part 200.2135632 magnetization 0.3314790
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.099105 electrons x Angstroem
Tr[quadrupol] -14267.656406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction -4.915336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49457E-01 rms(broyden)= 0.49456E-01
rms(prec ) = 0.58883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
22.6976 5.4228 2.6729 2.6729 1.8858 1.8858 2.0499 1.3709 1.3709 1.2719
1.2719 0.8751 0.8751 0.7206 0.7206 0.6410 0.5575 0.5575 0.4729 0.4729
0.4643 0.4643 0.3902 0.3902 0.3438 0.1327 0.3022 0.2928 0.2665 0.2541
0.2541 0.2360 0.2424 0.2099 0.1923 0.1825 0.1769 0.1694 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.73676017
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.43921321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99041987
PAW double counting = 61511.98386139 -59891.40394306
entropy T*S EENTRO = 0.00004765
eigenvalues EBANDS = -2517.20321238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14024539 eV
energy without entropy = -416.14029304 energy(sigma->0) = -416.14026127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11438
total energy-change (2. order) :-0.7607617E-01 (-0.4741835E-03)
number of electron 674.0000007 magnetization 0.1583811
augmentation part 200.2096684 magnetization 0.1902952
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.109952 electrons x Angstroem
Tr[quadrupol] -14267.413970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -5.125237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30094E-01 rms(broyden)= 0.30093E-01
rms(prec ) = 0.34845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
22.7126 6.8651 2.8424 2.8424 2.2255 1.8860 1.8860 1.2912 1.2912 1.4311
1.3363 0.8747 0.8747 0.7161 0.7161 0.7432 0.6144 0.6144 0.5503 0.5503
0.4628 0.4628 0.3966 0.3966 0.1327 0.3487 0.3337 0.3018 0.2865 0.2685
0.2099 0.2530 0.2530 0.2360 0.2418 0.1923 0.1825 0.1769 0.1694 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.52679206
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407959.90033777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91243971
PAW double counting = 61512.18513596 -59891.63000421
entropy T*S EENTRO = 0.00018836
eigenvalues EBANDS = -2522.50556985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21632156 eV
energy without entropy = -416.21650992 energy(sigma->0) = -416.21638435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11626
total energy-change (2. order) :-0.9315863E-01 (-0.4163136E-03)
number of electron 674.0000007 magnetization 0.1233132
augmentation part 200.2078084 magnetization 0.1432813
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.121201 electrons x Angstroem
Tr[quadrupol] -14267.250537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -5.649582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22191E-01 rms(broyden)= 0.22190E-01
rms(prec ) = 0.24316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
22.6551 8.5046 2.9170 2.9170 2.3312 1.8864 1.8864 1.7624 1.3106 1.3106
1.0076 1.0076 0.8742 0.8742 0.7799 0.7052 0.7052 0.5829 0.5482 0.5482
0.4622 0.4622 0.4023 0.4023 0.3811 0.3491 0.1327 0.3071 0.2906 0.2788
0.2099 0.2678 0.2528 0.2528 0.2360 0.2416 0.1923 0.1825 0.1769 0.1694
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00237100
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407956.42007826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81245287
PAW double counting = 61510.54877026 -59890.00540469
entropy T*S EENTRO = 0.00002159
eigenvalues EBANDS = -2525.44264715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30948018 eV
energy without entropy = -416.30950177 energy(sigma->0) = -416.30948738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.7952001E-01 (-0.2596073E-03)
number of electron 674.0000007 magnetization 0.0614343
augmentation part 200.2067942 magnetization 0.0660746
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.124175 electrons x Angstroem
Tr[quadrupol] -14266.826123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -9.863632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18535E-01 rms(broyden)= 0.18534E-01
rms(prec ) = 0.22645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
22.6712 9.8881 3.0201 3.0201 2.3869 1.8863 1.8863 1.8655 1.3111 1.3111
1.1340 1.1340 0.8711 0.8711 0.8675 0.7095 0.7095 0.5540 0.5540 0.5369
0.5369 0.4676 0.4676 0.3963 0.3963 0.1327 0.3629 0.3424 0.2992 0.2951
0.2099 0.2679 0.2553 0.2553 0.2360 0.2502 0.2417 0.1923 0.1825 0.1769
0.1694 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.78830035
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407952.90385346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72854712
PAW double counting = 61509.67940907 -59889.13621844
entropy T*S EENTRO = 0.00011039
eigenvalues EBANDS = -2524.74032940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38900020 eV
energy without entropy = -416.38911058 energy(sigma->0) = -416.38903699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) :-0.5164353E-01 (-0.9701875E-04)
number of electron 674.0000007 magnetization -0.0035109
augmentation part 200.2038165 magnetization 0.0033954
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.143698 electrons x Angstroem
Tr[quadrupol] -14266.946572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000604 eV
added-field ion interaction -8.841963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25862E-01 rms(broyden)= 0.25861E-01
rms(prec ) = 0.35822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
22.7074 10.5799 3.0593 3.0593 2.5223 1.8863 1.8863 1.7693 1.2976 1.2976
1.2222 1.2222 0.8702 0.8702 0.9417 0.7156 0.7156 0.5597 0.5597 0.5655
0.5655 0.4663 0.4663 0.3899 0.3899 0.3929 0.1327 0.3454 0.3233 0.3045
0.2835 0.2685 0.2099 0.2559 0.2484 0.2484 0.2361 0.2397 0.1923 0.1825
0.1769 0.1694 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.80981657
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407953.52402091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68049101
PAW double counting = 61508.45949768 -59887.91283358
entropy T*S EENTRO = -0.00001332
eigenvalues EBANDS = -2525.14861537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44064373 eV
energy without entropy = -416.44063041 energy(sigma->0) = -416.44063929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.3558077E-01 (-0.5750320E-04)
number of electron 674.0000007 magnetization -0.0299881
augmentation part 200.2009729 magnetization -0.0173590
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.160159 electrons x Angstroem
Tr[quadrupol] -14267.098471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000750 eV
added-field ion interaction -8.421246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17200E-01 rms(broyden)= 0.17199E-01
rms(prec ) = 0.24462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
22.7698 11.1849 3.1694 3.1694 2.5183 1.8863 1.8863 1.6600 1.6600 1.2849
1.2849 1.1106 1.1106 0.8712 0.8712 0.7146 0.7146 0.6660 0.6660 0.5485
0.5485 0.5515 0.4616 0.4616 0.3989 0.3989 0.3671 0.3536 0.1327 0.3079
0.2977 0.2918 0.2099 0.2668 0.2535 0.2535 0.2361 0.2456 0.2405 0.1923
0.1825 0.1769 0.1694 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.23038706
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407956.16437947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65253769
PAW double counting = 61506.92549871 -59886.37589596
entropy T*S EENTRO = 0.00001315
eigenvalues EBANDS = -2522.93941986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47622450 eV
energy without entropy = -416.47623765 energy(sigma->0) = -416.47622888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.2162591E-01 (-0.3200631E-04)
number of electron 674.0000007 magnetization 0.0017839
augmentation part 200.1998567 magnetization 0.0171350
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.169934 electrons x Angstroem
Tr[quadrupol] -14267.227800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000845 eV
added-field ion interaction -7.921209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76314E-02 rms(broyden)= 0.76302E-02
rms(prec ) = 0.87218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
22.8162 11.2659 2.5620 2.5620 1.8690 1.8690 1.7599 1.7599 1.3689 1.3689
1.1048 0.7065 0.7065 0.7104 0.7104 0.7337 0.6142 0.5648 0.5648 0.5281
0.5281 0.0851 0.4035 0.3775 0.3469 0.1657 0.1694 0.1773 0.1924 0.1828
0.2126 0.3042 0.2984 0.2984 0.2805 0.2726 0.2521 0.2521 0.2411 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.73032926
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407958.57554782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63789844
PAW double counting = 61506.36258177 -59885.81351003
entropy T*S EENTRO = 0.00003166
eigenvalues EBANDS = -2521.03466787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49785041 eV
energy without entropy = -416.49788207 energy(sigma->0) = -416.49786096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.3922900E-02 (-0.9045871E-05)
number of electron 674.0000007 magnetization 0.0049644
augmentation part 200.1998410 magnetization 0.0148527
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.172298 electrons x Angstroem
Tr[quadrupol] -14267.273816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000868 eV
added-field ion interaction -7.517308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55360E-02 rms(broyden)= 0.55357E-02
rms(prec ) = 0.61761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5262
22.7523 11.5731 2.6456 2.4319 2.4319 1.8676 1.8676 1.3517 1.3517 1.2939
1.2939 0.7198 0.7198 0.7156 0.7156 0.7351 0.7065 0.0708 0.6393 0.5240
0.5240 0.5280 0.5280 0.3889 0.3500 0.1657 0.1694 0.1772 0.1828 0.1924
0.2126 0.3212 0.3074 0.2975 0.2924 0.2702 0.2702 0.2520 0.2520 0.2404
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.13420646
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407959.16466623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63726664
PAW double counting = 61505.01014578 -59884.44343147
entropy T*S EENTRO = 0.00002115
eigenvalues EBANDS = -2520.87034981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50177331 eV
energy without entropy = -416.50179446 energy(sigma->0) = -416.50178036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8610
total energy-change (2. order) :-0.6725880E-02 (-0.5705124E-05)
number of electron 674.0000007 magnetization 0.0034205
augmentation part 200.1995903 magnetization 0.0099866
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.176693 electrons x Angstroem
Tr[quadrupol] -14267.300970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000913 eV
added-field ion interaction -7.709095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50668E-02 rms(broyden)= 0.50666E-02
rms(prec ) = 0.65657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
22.7084 11.7631 2.8645 2.4891 2.4891 1.8681 1.8681 1.3809 1.3809 1.3232
1.1843 1.1843 0.7239 0.7239 0.7135 0.7135 0.7093 0.0762 0.6389 0.5407
0.5407 0.5686 0.5049 0.5049 0.3593 0.3565 0.1657 0.1693 0.1772 0.1830
0.1923 0.2124 0.3123 0.3178 0.2969 0.2892 0.2709 0.2619 0.2518 0.2518
0.2405 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.94237489
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407960.19932556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63497208
PAW double counting = 61504.35163467 -59883.78200626
entropy T*S EENTRO = 0.00000604
eigenvalues EBANDS = -2519.65118922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50849919 eV
energy without entropy = -416.50850523 energy(sigma->0) = -416.50850120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8479
total energy-change (2. order) :-0.4846549E-02 (-0.5093253E-05)
number of electron 674.0000007 magnetization -0.0112303
augmentation part 200.1998119 magnetization -0.0066063
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.181113 electrons x Angstroem
Tr[quadrupol] -14267.362967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000960 eV
added-field ion interaction -7.361540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40854E-02 rms(broyden)= 0.40853E-02
rms(prec ) = 0.49952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
22.7088 11.8986 3.2454 2.4660 2.4660 1.8662 1.8662 1.8566 1.4330 1.4330
1.2079 1.2079 0.7279 0.7279 0.7131 0.7131 0.7276 0.6327 0.6327 0.5411
0.5411 0.5203 0.5203 0.0761 0.3653 0.3653 0.3477 0.1658 0.1694 0.1772
0.1832 0.1922 0.3147 0.2124 0.2970 0.2970 0.2857 0.2722 0.2535 0.2535
0.2495 0.2399 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28988315
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407961.35616029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63354280
PAW double counting = 61503.60362685 -59883.03151437
entropy T*S EENTRO = 0.00003047
eigenvalues EBANDS = -2518.84778853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51334574 eV
energy without entropy = -416.51337621 energy(sigma->0) = -416.51335590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8369
total energy-change (2. order) :-0.3120431E-02 (-0.5002466E-05)
number of electron 674.0000007 magnetization -0.0216689
augmentation part 200.1999319 magnetization -0.0157283
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.185632 electrons x Angstroem
Tr[quadrupol] -14267.460087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001008 eV
added-field ion interaction -6.437511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28688E-02 rms(broyden)= 0.28685E-02
rms(prec ) = 0.30313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
22.7141 12.0215 3.4563 1.8682 1.8682 2.5076 2.3184 2.3184 1.5073 1.5073
1.2212 1.2212 0.7406 0.7406 0.7137 0.7137 0.7841 0.6413 0.6413 0.5465
0.5465 0.5331 0.5331 0.0755 0.4871 0.3727 0.3515 0.3230 0.1658 0.1694
0.1772 0.1833 0.1922 0.2123 0.2982 0.2982 0.2923 0.2780 0.2698 0.2518
0.2518 0.2517 0.2400 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21386418
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407962.70204658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63360264
PAW double counting = 61502.90833111 -59882.33465395
entropy T*S EENTRO = 0.00000610
eigenvalues EBANDS = -2518.43060387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51646617 eV
energy without entropy = -416.51647228 energy(sigma->0) = -416.51646821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7140
total energy-change (2. order) :-0.1074080E-02 (-0.1840116E-05)
number of electron 674.0000007 magnetization -0.0326767
augmentation part 200.1999056 magnetization -0.0248901
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.188979 electrons x Angstroem
Tr[quadrupol] -14267.167270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001045 eV
added-field ion interaction -12.755832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25711E-02 rms(broyden)= 0.25709E-02
rms(prec ) = 0.29205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
19.5278 10.9981 3.6380 1.9395 1.9395 2.2125 2.2125 1.6186 1.0803 1.0642
1.0642 0.7901 0.7901 0.7664 0.7664 0.6849 0.5909 0.5909 0.6065 0.4854
0.4854 0.0871 0.3928 0.3705 0.1657 0.1694 0.1775 0.1825 0.1915 0.3200
0.3200 0.2881 0.2881 0.2731 0.2731 0.2514 0.2514 0.2461 0.2380 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.89550590
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407963.37201851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63411006
PAW double counting = 61502.68033386 -59882.10687487
entropy T*S EENTRO = 0.00002173
eigenvalues EBANDS = -2511.44365260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51754025 eV
energy without entropy = -416.51756198 energy(sigma->0) = -416.51754749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6894
total energy-change (2. order) :-0.5342645E-03 (-0.1185861E-05)
number of electron 674.0000007 magnetization -0.0272029
augmentation part 200.2000076 magnetization -0.0164201
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.191834 electrons x Angstroem
Tr[quadrupol] -14267.041482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001077 eV
added-field ion interaction -15.810391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25494E-02 rms(broyden)= 0.25493E-02
rms(prec ) = 0.29600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
19.5853 11.3090 4.0429 1.9308 1.9308 2.1928 2.1928 1.8813 1.1614 1.1614
0.9824 0.7993 0.7993 0.8235 0.8235 0.7612 0.6045 0.6045 0.6008 0.4936
0.4936 0.0876 0.4406 0.3774 0.3447 0.1658 0.1693 0.1781 0.1818 0.1914
0.3199 0.3099 0.2870 0.2870 0.2696 0.2696 0.2517 0.2517 0.2379 0.2406
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.84091540
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407964.05103703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63541099
PAW double counting = 61502.53384340 -59881.96121088
entropy T*S EENTRO = 0.00002701
eigenvalues EBANDS = -2507.71105760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51807452 eV
energy without entropy = -416.51810153 energy(sigma->0) = -416.51808352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6681
total energy-change (2. order) :-0.4689477E-03 (-0.7780465E-06)
number of electron 674.0000007 magnetization -0.0205849
augmentation part 200.1999496 magnetization -0.0109940
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.193075 electrons x Angstroem
Tr[quadrupol] -14267.053043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001091 eV
added-field ion interaction -15.912656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17295E-02 rms(broyden)= 0.17293E-02
rms(prec ) = 0.18145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
19.5705 11.5523 4.1868 1.9244 1.9244 2.3140 2.3140 2.0039 1.2631 1.2631
0.7954 0.7954 0.9407 0.8638 0.8638 0.7795 0.6005 0.6005 0.6083 0.5812
0.4916 0.4916 0.0826 0.3757 0.3757 0.3355 0.3180 0.1658 0.1693 0.1782
0.1806 0.1911 0.2153 0.2950 0.2880 0.2733 0.2716 0.2385 0.2502 0.2436
0.2453 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.73863622
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407964.51921938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63591770
PAW double counting = 61502.55521297 -59881.98426207
entropy T*S EENTRO = 0.00002115
eigenvalues EBANDS = -2507.13988424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51854346 eV
energy without entropy = -416.51856462 energy(sigma->0) = -416.51855051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6192
total energy-change (2. order) :-0.3118121E-03 (-0.5229036E-06)
number of electron 674.0000007 magnetization -0.0124090
augmentation part 200.1998801 magnetization -0.0046548
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.193255 electrons x Angstroem
Tr[quadrupol] -14267.115489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction -14.774285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12907E-02 rms(broyden)= 0.12905E-02
rms(prec ) = 0.14379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
19.6102 11.6840 4.2400 2.4045 2.4045 1.9120 1.9120 2.0057 1.2759 1.2759
0.9369 0.9369 0.7920 0.7920 0.8914 0.7695 0.6484 0.5997 0.5997 0.5868
0.5230 0.5230 0.0760 0.4403 0.3785 0.3481 0.3384 0.1657 0.1694 0.1782
0.1810 0.1891 0.1952 0.3156 0.2950 0.2883 0.2694 0.2691 0.2392 0.2455
0.2475 0.2519 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.87700546
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407964.77296829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63626876
PAW double counting = 61502.60765587 -59882.03778757
entropy T*S EENTRO = 0.00002768
eigenvalues EBANDS = -2508.02409136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51885528 eV
energy without entropy = -416.51888296 energy(sigma->0) = -416.51886450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5256
total energy-change (2. order) :-0.9187630E-04 (-0.2589549E-06)
number of electron 674.0000007 magnetization -0.0049811
augmentation part 200.1997699 magnetization 0.0005147
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.193286 electrons x Angstroem
Tr[quadrupol] -14267.145716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction -14.199923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85357E-03 rms(broyden)= 0.85324E-03
rms(prec ) = 0.10229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
19.6895 11.7671 4.3072 2.4567 2.4567 1.8928 1.8928 2.0435 1.2175 1.2175
1.0980 1.0980 0.8082 0.8082 0.9107 0.6991 0.6991 0.5871 0.5871 0.5676
0.5676 0.5539 0.5115 0.0821 0.3949 0.3722 0.3367 0.3367 0.1656 0.1693
0.1968 0.1884 0.1811 0.1779 0.3102 0.2900 0.2900 0.2713 0.2690 0.2548
0.2548 0.2448 0.2448 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45136745
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407964.91399769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63654289
PAW double counting = 61502.57246325 -59882.00239657
entropy T*S EENTRO = 0.00002036
eigenvalues EBANDS = -2508.45798102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51894715 eV
energy without entropy = -416.51896751 energy(sigma->0) = -416.51895394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5188
total energy-change (2. order) :-0.7400756E-04 (-0.2128651E-06)
number of electron 674.0000007 magnetization -0.0059034
augmentation part 200.1996773 magnetization -0.0025350
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.193303 electrons x Angstroem
Tr[quadrupol] -14267.175058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction -13.624473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43288E-03 rms(broyden)= 0.43223E-03
rms(prec ) = 0.49049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
12.7784 11.3852 3.0234 2.3630 2.3630 1.6835 1.6835 2.0642 1.1206 1.1206
0.8700 0.8700 0.9855 0.8787 0.8787 0.6659 0.6400 0.5302 0.5302 0.5626
0.0826 0.4360 0.4360 0.3785 0.3575 0.1656 0.1694 0.1809 0.1777 0.2057
0.3165 0.2932 0.2932 0.2751 0.2665 0.2633 0.2536 0.2379 0.2450 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.02681668
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.03975504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63678223
PAW double counting = 61502.52466645 -59881.95425576
entropy T*S EENTRO = 0.00001738
eigenvalues EBANDS = -2508.90832728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51902116 eV
energy without entropy = -416.51903853 energy(sigma->0) = -416.51902695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3919
total energy-change (2. order) :-0.1176923E-03 (-0.8601211E-07)
number of electron 674.0000007 magnetization -0.0053102
augmentation part 200.1996531 magnetization -0.0021825
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.193488 electrons x Angstroem
Tr[quadrupol] -14267.175134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001095 eV
added-field ion interaction -13.637522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43798E-03 rms(broyden)= 0.43735E-03
rms(prec ) = 0.47792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
12.7633 11.4600 3.0545 2.4476 2.4476 2.1708 1.6570 1.6570 1.4269 1.0561
1.0561 0.9101 0.9101 0.8652 0.8652 0.7363 0.6175 0.5433 0.5433 0.5661
0.0826 0.4500 0.4500 0.4380 0.3783 0.3433 0.1656 0.1694 0.1807 0.1777
0.2025 0.3157 0.2916 0.2379 0.2411 0.2453 0.2526 0.2701 0.2701 0.2722
0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01376554
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.13348887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63684578
PAW double counting = 61502.45626799 -59881.88580720
entropy T*S EENTRO = 0.00001993
eigenvalues EBANDS = -2508.80177620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51913885 eV
energy without entropy = -416.51915879 energy(sigma->0) = -416.51914550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) :-0.1452006E-03 (-0.1046517E-06)
number of electron 674.0000007 magnetization -0.0043899
augmentation part 200.1996337 magnetization -0.0017688
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.193475 electrons x Angstroem
Tr[quadrupol] -14267.174865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001095 eV
added-field ion interaction -13.636576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39569E-03 rms(broyden)= 0.39499E-03
rms(prec ) = 0.41078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
12.9641 11.4745 2.9509 2.9509 2.4817 2.1885 1.6448 1.6448 1.7748 1.0213
1.0213 1.0405 1.0405 0.8256 0.8256 0.7995 0.6448 0.6448 0.5285 0.5285
0.5626 0.0767 0.4334 0.4334 0.3867 0.3725 0.1693 0.1655 0.1772 0.1824
0.1913 0.3364 0.3146 0.2919 0.2742 0.2667 0.2667 0.2572 0.2541 0.2458
0.2413 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01471181
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.22553543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63686959
PAW double counting = 61502.43929449 -59881.86884323
entropy T*S EENTRO = 0.00001416
eigenvalues EBANDS = -2508.71082963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51928405 eV
energy without entropy = -416.51929821 energy(sigma->0) = -416.51928877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) :-0.1072235E-03 (-0.1108521E-06)
number of electron 674.0000007 magnetization -0.0047057
augmentation part 200.1996255 magnetization -0.0026827
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.193423 electrons x Angstroem
Tr[quadrupol] -14267.174266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001095 eV
added-field ion interaction -13.632950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34121E-03 rms(broyden)= 0.34041E-03
rms(prec ) = 0.35524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
13.2487 11.4670 3.2234 3.2234 2.2404 2.2404 1.6449 1.6449 1.9505 1.0363
1.0363 1.0446 1.0446 0.8320 0.8320 0.9423 0.6686 0.6686 0.5383 0.5383
0.5585 0.0763 0.4442 0.4442 0.3891 0.3718 0.1656 0.1694 0.1774 0.1809
0.1853 0.3426 0.3248 0.3136 0.2913 0.2750 0.2655 0.2655 0.2360 0.2373
0.2574 0.2458 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01833852
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.30407191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63686408
PAW double counting = 61502.39100871 -59881.82036489
entropy T*S EENTRO = 0.00001606
eigenvalues EBANDS = -2508.63621603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51939128 eV
energy without entropy = -416.51940734 energy(sigma->0) = -416.51939663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.1005063E-03 (-0.2629452E-07)
number of electron 674.0000007 magnetization -0.0043689
augmentation part 200.1996571 magnetization -0.0025117
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.193465 electrons x Angstroem
Tr[quadrupol] -14267.143866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001095 eV
added-field ion interaction -14.213085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31019E-03 rms(broyden)= 0.30932E-03
rms(prec ) = 0.32538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
13.3019 11.4558 4.3489 2.9688 2.3117 2.3117 1.6437 1.6437 2.0237 1.3519
0.8421 0.8421 1.0490 1.0490 0.9682 0.9682 0.6942 0.6942 0.5365 0.5365
0.5687 0.5259 0.0766 0.4431 0.4431 0.3819 0.3684 0.1655 0.1691 0.1774
0.1807 0.1807 0.3328 0.2096 0.3142 0.2926 0.2702 0.2702 0.2724 0.2628
0.2379 0.2522 0.2460 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.43820285
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.32697708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63675107
PAW double counting = 61502.38738581 -59881.81678058
entropy T*S EENTRO = 0.00001779
eigenvalues EBANDS = -2508.03312583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51949178 eV
energy without entropy = -416.51950957 energy(sigma->0) = -416.51949771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3277
total energy-change (2. order) :-0.1219013E-03 (-0.3477957E-07)
number of electron 674.0000007 magnetization -0.0042217
augmentation part 200.1996583 magnetization -0.0026898
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.193522 electrons x Angstroem
Tr[quadrupol] -14267.113774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001096 eV
added-field ion interaction -14.794683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27100E-03 rms(broyden)= 0.27000E-03
rms(prec ) = 0.28469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
11.9389 8.5556 4.8174 2.7011 2.0821 2.0821 1.4475 1.1871 1.1278 1.0217
1.0217 1.0112 0.7427 0.7427 0.7237 0.5781 0.5781 0.6137 0.5501 0.5298
0.5298 0.0730 0.3919 0.3759 0.3619 0.1654 0.1688 0.1758 0.1791 0.1939
0.3229 0.3134 0.2914 0.2717 0.2359 0.2592 0.2548 0.2461 0.2461 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.85660432
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.37836232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63673235
PAW double counting = 61502.40090484 -59881.83041089
entropy T*S EENTRO = 0.00001625
eigenvalues EBANDS = -2507.40013241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51961368 eV
energy without entropy = -416.51962993 energy(sigma->0) = -416.51961910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3052
total energy-change (2. order) :-0.7663622E-04 (-0.2452998E-07)
number of electron 674.0000007 magnetization -0.0024880
augmentation part 200.1996546 magnetization -0.0011147
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.193477 electrons x Angstroem
Tr[quadrupol] -14267.113142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001095 eV
added-field ion interaction -14.791285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21082E-03 rms(broyden)= 0.20954E-03
rms(prec ) = 0.21918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
11.9427 8.4748 5.7036 2.6894 2.2015 2.2015 1.4157 1.4157 1.1213 0.9536
0.9536 0.9398 0.9398 0.6913 0.6913 0.7498 0.5923 0.5923 0.6186 0.6186
0.5529 0.0724 0.4280 0.3869 0.3762 0.3614 0.1654 0.1688 0.1758 0.1790
0.1905 0.3144 0.3144 0.2915 0.2716 0.2356 0.2593 0.2538 0.2464 0.2464
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.86000322
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.40416760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63669155
PAW double counting = 61502.42269558 -59881.85225546
entropy T*S EENTRO = 0.00001709
eigenvalues EBANDS = -2507.37770887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51969032 eV
energy without entropy = -416.51970741 energy(sigma->0) = -416.51969602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.6237264E-04 (-0.2925358E-07)
number of electron 674.0000007 magnetization -0.0015243
augmentation part 200.1996231 magnetization -0.0006350
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.193565 electrons x Angstroem
Tr[quadrupol] -14267.083289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001096 eV
added-field ion interaction -15.375490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12295E-03 rms(broyden)= 0.12074E-03
rms(prec ) = 0.12882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
11.9835 8.2791 6.4066 2.6719 2.2423 2.2423 1.4734 1.4734 0.9798 0.9798
1.1722 1.0692 1.0692 0.7517 0.7517 0.7598 0.5781 0.5781 0.6309 0.5577
0.5577 0.0665 0.4737 0.4203 0.3793 0.3630 0.1654 0.1686 0.1754 0.1789
0.1903 0.3230 0.3194 0.3108 0.2929 0.2717 0.2351 0.2598 0.2543 0.2468
0.2468 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.27579732
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.43801075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63674096
PAW double counting = 61502.44527819 -59881.87475820
entropy T*S EENTRO = 0.00001669
eigenvalues EBANDS = -2506.75985109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51975269 eV
energy without entropy = -416.51976939 energy(sigma->0) = -416.51975826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3079
total energy-change (2. order) :-0.4032505E-04 (-0.2887243E-07)
number of electron 674.0000007 magnetization -0.0013481
augmentation part 200.1996200 magnetization -0.0007609
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.193330 electrons x Angstroem
Tr[quadrupol] -14267.405271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction -9.011768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21588E-03 rms(broyden)= 0.21462E-03
rms(prec ) = 0.30604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
11.9987 7.6191 7.6191 2.6757 2.3011 2.1820 1.4967 1.3965 1.3965 1.0101
1.0101 1.0829 1.0400 0.7969 0.7969 0.7763 0.5813 0.5813 0.0550 0.6275
0.5563 0.5563 0.5008 0.5008 0.4104 0.3804 0.1654 0.1688 0.1754 0.1789
0.1904 0.3610 0.3475 0.3130 0.3130 0.2919 0.2718 0.2351 0.2592 0.2541
0.2452 0.2452 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.63952143
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.46180894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63677691
PAW double counting = 61502.45257910 -59881.88203496
entropy T*S EENTRO = 0.00001653
eigenvalues EBANDS = -2513.09987728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51979302 eV
energy without entropy = -416.51980955 energy(sigma->0) = -416.51979853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2839
total energy-change (2. order) :-0.2614706E-04 (-0.1679045E-07)
number of electron 674.0000007 magnetization -0.0013110
augmentation part 200.1996012 magnetization -0.0008237
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.193503 electrons x Angstroem
Tr[quadrupol] -14267.522042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001095 eV
added-field ion interaction -6.710464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13506E-03 rms(broyden)= 0.13303E-03
rms(prec ) = 0.18014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
12.0549 8.1160 8.1160 2.8403 2.7247 1.9797 1.9797 1.3906 1.3906 1.0778
1.0778 0.9785 0.9785 0.8049 0.8049 0.8902 0.7136 0.5692 0.5692 0.6342
0.0416 0.5622 0.5622 0.4746 0.4245 0.3793 0.3793 0.1651 0.1688 0.1753
0.1789 0.1904 0.3421 0.3421 0.3099 0.3099 0.2907 0.2717 0.2325 0.2582
0.2541 0.2446 0.2446 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.94082357
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.46016563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63674385
PAW double counting = 61502.44682586 -59881.87624763
entropy T*S EENTRO = 0.00001670
eigenvalues EBANDS = -2515.40285006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51981916 eV
energy without entropy = -416.51983587 energy(sigma->0) = -416.51982473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3382
total energy-change (2. order) :-0.3411181E-04 (-0.4598273E-07)
number of electron 674.0000007 magnetization -0.0008108
augmentation part 200.1995811 magnetization -0.0003887
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.193782 electrons x Angstroem
Tr[quadrupol] -14267.521795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001099 eV
added-field ion interaction -6.720148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34857E-03 rms(broyden)= 0.34779E-03
rms(prec ) = 0.50905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
11.4806 6.5164 2.5384 2.5384 2.5030 1.9255 1.5983 1.4563 1.4563 0.9859
0.9859 0.9630 0.8879 0.8879 0.0247 0.7022 0.7022 0.6570 0.5851 0.5344
0.5295 0.5295 0.4274 0.3768 0.3768 0.1649 0.1690 0.1775 0.3562 0.1979
0.3292 0.3065 0.3065 0.2886 0.2709 0.2572 0.2360 0.2389 0.2472 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.93113669
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.46019914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63669784
PAW double counting = 61502.43964109 -59881.86903206
entropy T*S EENTRO = 0.00001642
eigenvalues EBANDS = -2515.39314829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51985328 eV
energy without entropy = -416.51986970 energy(sigma->0) = -416.51985875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.5309237E-05 (-0.3465819E-08)
number of electron 674.0000007 magnetization -0.0008108
augmentation part 200.1995811 magnetization -0.0003887
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.193791 electrons x Angstroem
Tr[quadrupol] -14267.492636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001099 eV
added-field ion interaction -7.298664 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.35262082
Ewald energy TEWEN = 358039.24440087
-Hartree energ DENC = -407965.46742564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63671507
PAW double counting = 61502.43881044 -59881.86819863
entropy T*S EENTRO = 0.00001644
eigenvalues EBANDS = -2514.80743127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51985859 eV
energy without entropy = -416.51987503 energy(sigma->0) = -416.51986407
--------------------------------------------------------------------------------------------------------
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 -73.8370 2 -73.8348 3 -73.8344 4 -73.8322 5 -73.8230
6 -73.8133 7 -73.8211 8 -73.8310 9 -73.8365 10 -73.8316
11 -73.8392 12 -73.8174 13 -73.8365 14 -73.8345 15 -73.8389
16 -73.8324 17 -74.3495 18 -74.3553 19 -74.3364 20 -74.3198
21 -74.3446 22 -74.3383 23 -74.3339 24 -74.3510 25 -74.3172
26 -74.3357 27 -74.3246 28 -74.3365 29 -74.3602 30 -74.3469
31 -74.3385 32 -74.3223 33 -74.3155 34 -74.2964 35 -74.3220
36 -74.3271 37 -74.3247 38 -74.3204 39 -74.3247 40 -74.3243
41 -74.3044 42 -74.3124 43 -74.3038 44 -74.3022 45 -74.2999
46 -74.3240 47 -74.3542 48 -74.3172 49 -73.7756 50 -73.8104
51 -73.7652 52 -73.8292 53 -74.1453 54 -73.7949 55 -73.7955
56 -73.8206 57 -73.8251 58 -73.8110 59 -73.8110 60 -73.8292
61 -73.8268 62 -73.7953 63 -73.7928 64 -73.8285 65 -39.4231
66 -40.2901 67 -38.8751 68 -40.0740 69 -76.4947 70 -76.5806
71 -77.3537 72 -75.6424 73 -95.4928
E-fermi : -0.1521 XC(G=0): -5.0999 alpha+bet : -5.3946
Fermi energy: -0.1521173104
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7562 1.00000
2 -21.2172 1.00000
3 -20.9284 1.00000
4 -19.6514 1.00000
5 -13.0919 1.00000
6 -9.8541 1.00000
7 -9.7742 1.00000
8 -9.4309 1.00000
9 -8.4185 1.00000
10 -7.9396 1.00000
11 -7.9379 1.00000
12 -7.9365 1.00000
13 -7.9338 1.00000
14 -7.9270 1.00000
15 -7.9262 1.00000
16 -7.4193 1.00000
17 -7.2767 1.00000
18 -7.2212 1.00000
19 -7.1289 1.00000
20 -7.0082 1.00000
21 -7.0016 1.00000
22 -6.9989 1.00000
23 -6.8885 1.00000
24 -6.8589 1.00000
25 -6.8583 1.00000
26 -6.8555 1.00000
27 -6.8497 1.00000
28 -6.8480 1.00000
29 -6.8458 1.00000
30 -6.8452 1.00000
31 -6.8358 1.00000
32 -6.4093 1.00000
33 -6.3965 1.00000
34 -6.3961 1.00000
35 -6.2401 1.00000
36 -6.1021 1.00000
37 -6.1014 1.00000
38 -6.0973 1.00000
39 -6.0922 1.00000
40 -6.0917 1.00000
41 -6.0882 1.00000
42 -6.0881 1.00000
43 -6.0878 1.00000
44 -6.0856 1.00000
45 -6.0855 1.00000
46 -6.0833 1.00000
47 -6.0805 1.00000
48 -6.0786 1.00000
49 -6.0768 1.00000
50 -6.0323 1.00000
51 -5.9972 1.00000
52 -5.9942 1.00000
53 -5.9772 1.00000
54 -5.9409 1.00000
55 -5.9371 1.00000
56 -5.9313 1.00000
57 -5.9271 1.00000
58 -5.9255 1.00000
59 -5.9109 1.00000
60 -5.7398 1.00000
61 -5.7362 1.00000
62 -5.7336 1.00000
63 -5.7263 1.00000
64 -5.7223 1.00000
65 -5.6802 1.00000
66 -5.6129 1.00000
67 -5.6088 1.00000
68 -5.6070 1.00000
69 -5.6050 1.00000
70 -5.6016 1.00000
71 -5.5944 1.00000
72 -5.3520 1.00000
73 -5.2805 1.00000
74 -5.2596 1.00000
75 -5.2584 1.00000
76 -5.2576 1.00000
77 -5.2543 1.00000
78 -5.2480 1.00000
79 -5.1793 1.00000
80 -5.1735 1.00000
81 -5.1557 1.00000
82 -5.1265 1.00000
83 -5.1134 1.00000
84 -5.1049 1.00000
85 -5.1021 1.00000
86 -5.1015 1.00000
87 -5.0966 1.00000
88 -5.0669 1.00000
89 -5.0647 1.00000
90 -5.0610 1.00000
91 -5.0558 1.00000
92 -5.0525 1.00000
93 -5.0491 1.00000
94 -5.0403 1.00000
95 -4.7289 1.00000
96 -4.6613 1.00000
97 -4.6558 1.00000
98 -4.6536 1.00000
99 -4.6490 1.00000
100 -4.6472 1.00000
101 -4.6076 1.00000
102 -4.5973 1.00000
103 -4.5934 1.00000
104 -4.5925 1.00000
105 -4.5907 1.00000
106 -4.5890 1.00000
107 -4.5870 1.00000
108 -4.5854 1.00000
109 -4.5848 1.00000
110 -4.5829 1.00000
111 -4.5826 1.00000
112 -4.5734 1.00000
113 -4.5134 1.00000
114 -4.4479 1.00000
115 -4.4475 1.00000
116 -4.4448 1.00000
117 -4.4422 1.00000
118 -4.4415 1.00000
119 -4.2862 1.00000
120 -4.1845 1.00000
121 -4.1708 1.00000
122 -4.1626 1.00000
123 -4.1572 1.00000
124 -4.1540 1.00000
125 -4.1530 1.00000
126 -4.1512 1.00000
127 -4.1443 1.00000
128 -4.1253 1.00000
129 -4.0651 1.00000
130 -4.0642 1.00000
131 -4.0514 1.00000
132 -4.0156 1.00000
133 -4.0057 1.00000
134 -3.9983 1.00000
135 -3.9951 1.00000
136 -3.9915 1.00000
137 -3.9908 1.00000
138 -3.9703 1.00000
139 -3.8597 1.00000
140 -3.8497 1.00000
141 -3.8477 1.00000
142 -3.8455 1.00000
143 -3.8418 1.00000
144 -3.8361 1.00000
145 -3.8319 1.00000
146 -3.8291 1.00000
147 -3.7970 1.00000
148 -3.7385 1.00000
149 -3.7187 1.00000
150 -3.7164 1.00000
151 -3.6236 1.00000
152 -3.6186 1.00000
153 -3.6184 1.00000
154 -3.6150 1.00000
155 -3.6084 1.00000
156 -3.5880 1.00000
157 -3.5347 1.00000
158 -3.5275 1.00000
159 -3.5242 1.00000
160 -3.3839 1.00000
161 -3.3770 1.00000
162 -3.3687 1.00000
163 -3.3662 1.00000
164 -3.3624 1.00000
165 -3.3560 1.00000
166 -3.3519 1.00000
167 -3.2731 1.00000
168 -3.2720 1.00000
169 -3.2657 1.00000
170 -3.2594 1.00000
171 -3.2560 1.00000
172 -3.2496 1.00000
173 -3.2477 1.00000
174 -3.2349 1.00000
175 -3.2025 1.00000
176 -3.1883 1.00000
177 -3.1866 1.00000
178 -3.1794 1.00000
179 -3.1767 1.00000
180 -3.1751 1.00000
181 -3.1731 1.00000
182 -3.1716 1.00000
183 -3.1696 1.00000
184 -3.1653 1.00000
185 -3.1643 1.00000
186 -3.1621 1.00000
187 -3.1597 1.00000
188 -3.1583 1.00000
189 -3.1565 1.00000
190 -3.1531 1.00000
191 -3.1488 1.00000
192 -3.1476 1.00000
193 -3.1404 1.00000
194 -3.1247 1.00000
195 -3.0510 1.00000
196 -3.0315 1.00000
197 -3.0248 1.00000
198 -3.0237 1.00000
199 -3.0176 1.00000
200 -3.0085 1.00000
201 -2.9751 1.00000
202 -2.9658 1.00000
203 -2.9631 1.00000
204 -2.9597 1.00000
205 -2.9548 1.00000
206 -2.9326 1.00000
207 -2.9163 1.00000
208 -2.8795 1.00000
209 -2.8764 1.00000
210 -2.8696 1.00000
211 -2.8520 1.00000
212 -2.8461 1.00000
213 -2.8404 1.00000
214 -2.8320 1.00000
215 -2.8052 1.00000
216 -2.7183 1.00000
217 -2.5364 1.00000
218 -2.4683 1.00000
219 -2.4661 1.00000
220 -2.4631 1.00000
221 -2.4605 1.00000
222 -2.4578 1.00000
223 -2.4544 1.00000
224 -2.3926 1.00000
225 -2.3897 1.00000
226 -2.3881 1.00000
227 -2.3841 1.00000
228 -2.3820 1.00000
229 -2.3762 1.00000
230 -2.3543 1.00000
231 -2.3530 1.00000
232 -2.3473 1.00000
233 -2.2784 1.00000
234 -2.2707 1.00000
235 -2.2378 1.00000
236 -2.2002 1.00000
237 -2.1988 1.00000
238 -2.1905 1.00000
239 -2.1886 1.00000
240 -2.1860 1.00000
241 -2.1809 1.00000
242 -2.1016 1.00000
243 -2.0971 1.00000
244 -2.0889 1.00000
245 -2.0867 1.00000
246 -2.0548 1.00000
247 -1.9798 1.00000
248 -1.8624 1.00000
249 -1.8250 1.00000
250 -1.8157 1.00000
251 -1.8142 1.00000
252 -1.7965 1.00000
253 -1.7960 1.00000
254 -1.7938 1.00000
255 -1.7511 1.00000
256 -1.7313 1.00000
257 -1.7239 1.00000
258 -1.7194 1.00000
259 -1.7130 1.00000
260 -1.7049 1.00000
261 -1.7033 1.00000
262 -1.7001 1.00000
263 -1.6744 1.00000
264 -1.6734 1.00000
265 -1.6720 1.00000
266 -1.6674 1.00000
267 -1.6630 1.00000
268 -1.6601 1.00000
269 -1.5259 1.00000
270 -1.5144 1.00000
271 -1.5117 1.00000
272 -1.4951 1.00000
273 -1.4862 1.00000
274 -1.4826 1.00000
275 -1.4574 1.00000
276 -1.4387 1.00000
277 -1.4285 1.00000
278 -1.4248 1.00000
279 -1.4092 1.00000
280 -1.3930 1.00000
281 -1.3756 1.00000
282 -1.3718 1.00000
283 -1.3704 1.00000
284 -1.3630 1.00000
285 -1.3604 1.00000
286 -1.3579 1.00000
287 -1.3473 1.00000
288 -1.2352 1.00000
289 -1.2291 1.00000
290 -1.2206 1.00000
291 -1.2158 1.00000
292 -1.2140 1.00000
293 -1.2119 1.00000
294 -1.1772 1.00000
295 -1.1139 1.00000
296 -1.1099 1.00000
297 -1.1012 1.00000
298 -0.9421 1.00000
299 -0.9107 1.00000
300 -0.8821 1.00000
301 -0.7174 1.00000
302 -0.7133 1.00000
303 -0.6935 1.00000
304 -0.6900 1.00000
305 -0.6880 1.00000
306 -0.6812 1.00000
307 -0.6381 1.00000
308 -0.6352 1.00000
309 -0.5772 1.00000
310 -0.5172 1.00000
311 -0.4956 1.00000
312 -0.4907 1.00000
313 -0.4828 1.00000
314 -0.4766 1.00000
315 -0.4226 1.00000
316 -0.3798 1.00000
317 -0.3769 1.00000
318 -0.3162 1.00002
319 -0.2902 1.00033
320 -0.2863 1.00049
321 -0.2837 1.00063
322 -0.1859 0.95089
323 -0.1715 0.80247
324 -0.1304 0.16832
325 -0.1279 0.13808
326 -0.1207 0.06776
327 -0.1156 0.02999
328 -0.1119 0.00885
329 -0.1101 0.00055
330 -0.1087 -0.00552
331 -0.1065 -0.01337
332 -0.1024 -0.02444
333 -0.1016 -0.02608
334 -0.0986 -0.03099
335 -0.0793 -0.02955
336 -0.0627 -0.01489
337 -0.0602 -0.01297
338 -0.0560 -0.01022
339 0.0818 -0.00000
340 0.0824 -0.00000
341 0.1152 -0.00000
342 0.1189 -0.00000
343 0.1196 -0.00000
344 0.1200 -0.00000
345 0.1231 -0.00000
346 0.1323 -0.00000
347 0.1397 -0.00000
348 0.1417 -0.00000
349 0.1473 -0.00000
350 0.1500 -0.00000
351 0.1533 -0.00000
352 0.1538 -0.00000
353 0.2884 -0.00000
354 0.4140 -0.00000
355 0.4145 -0.00000
356 0.4212 -0.00000
357 0.4406 -0.00000
358 0.4413 -0.00000
359 0.4530 -0.00000
360 0.5951 -0.00000
361 0.7658 -0.00000
362 0.7973 -0.00000
363 0.8514 -0.00000
364 1.9010 0.00000
365 1.9038 0.00000
366 1.9050 0.00000
367 1.9055 0.00000
368 1.9072 0.00000
369 1.9078 0.00000
370 2.0915 0.00000
371 2.1108 0.00000
372 2.2276 0.00000
373 2.2339 0.00000
374 2.2392 0.00000
375 2.2461 0.00000
376 2.2485 0.00000
377 2.2624 0.00000
378 2.3616 0.00000
379 2.4225 0.00000
380 2.4253 0.00000
381 2.4321 0.00000
382 2.4399 0.00000
383 2.4464 0.00000
384 2.5084 0.00000
385 2.5659 0.00000
386 2.5728 0.00000
387 2.6107 0.00000
388 2.6813 0.00000
389 2.9147 0.00000
390 2.9259 0.00000
391 2.9275 0.00000
392 3.4456 0.00000
393 3.5428 0.00000
394 3.5525 0.00000
395 3.5617 0.00000
396 3.5774 0.00000
397 3.6703 0.00000
398 4.0326 0.00000
399 4.4520 0.00000
400 4.5099 0.00000
401 4.5615 0.00000
402 4.5756 0.00000
403 4.5977 0.00000
404 4.7606 0.00000
405 4.8566 0.00000
406 5.2499 0.00000
407 5.2755 0.00000
408 5.3908 0.00000
409 5.4064 0.00000
410 5.4437 0.00000
411 5.4507 0.00000
412 5.4897 0.00000
413 5.5596 0.00000
414 5.7145 0.00000
415 5.7469 0.00000
416 5.8644 0.00000
417 5.9002 0.00000
418 5.9238 0.00000
419 5.9684 0.00000
420 6.0400 0.00000
421 6.1098 0.00000
422 6.2742 0.00000
423 6.3474 0.00000
424 6.4184 0.00000
425 6.4335 0.00000
426 6.4681 0.00000
427 6.4779 0.00000
428 6.4956 0.00000
429 6.5362 0.00000
430 6.5992 0.00000
431 6.7409 0.00000
432 6.7678 0.00000
433 6.8228 0.00000
434 6.8373 0.00000
435 6.8597 0.00000
436 6.9048 0.00000
437 7.0330 0.00000
438 7.0968 0.00000
439 7.2079 0.00000
440 7.2211 0.00000
441 7.2440 0.00000
442 7.2621 0.00000
443 7.3018 0.00000
444 7.3184 0.00000
445 7.3920 0.00000
446 7.4186 0.00000
447 7.4749 0.00000
448 7.4904 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.7561 1.00000
2 -21.2171 1.00000
3 -20.9285 1.00000
4 -19.6512 1.00000
5 -13.0919 1.00000
6 -9.8536 1.00000
7 -9.5324 1.00000
8 -9.4291 1.00000
9 -8.8504 1.00000
10 -8.2407 1.00000
11 -8.2385 1.00000
12 -8.1799 1.00000
13 -7.5517 1.00000
14 -7.3853 1.00000
15 -7.3493 1.00000
16 -7.3466 1.00000
17 -7.2200 1.00000
18 -7.1274 1.00000
19 -7.0473 1.00000
20 -7.0206 1.00000
21 -7.0132 1.00000
22 -7.0094 1.00000
23 -6.9935 1.00000
24 -6.8350 1.00000
25 -6.8307 1.00000
26 -6.7752 1.00000
27 -6.6762 1.00000
28 -6.6722 1.00000
29 -6.6414 1.00000
30 -6.6098 1.00000
31 -6.6080 1.00000
32 -6.5256 1.00000
33 -6.5079 1.00000
34 -6.4733 1.00000
35 -6.4031 1.00000
36 -6.3919 1.00000
37 -6.3857 1.00000
38 -6.2960 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) -37.89896
E6 (eV) : -20.0481
E8 (eV) : -17.8509
% 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 393539.84990393206.55540************ -340.84802 -224.06280 175.58940
Hartree403846.02038403556.22147************ -253.10201 -156.66321 132.37036
E(xc) -2991.89112 -2992.03131 -3010.18380 -0.32786 -0.37333 0.19837
Local ************************815988.88288 587.02445 377.68572 -300.96418
n-local 306.36250 304.46127 253.05207 -0.81707 0.78129 0.81127
augment 3337.94745 3339.35430 3446.67503 0.28856 -0.34883 -0.59759
Kinetic 9875.38969 9874.97958 10136.65096 7.60182 4.65751 -8.30833
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.83985 -39.77897 -26.87093 0.00411 -0.00122 0.00964
-------------------------------------------------------------------------------------
Total -65.80995 -59.60148 -2.30819 -0.17602 1.67513 -0.89107
in kB -34.09331 -30.87697 -1.19577 -0.09119 0.86781 -0.46162
external pressure = -22.06 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.208E+00 0.352E+00 0.289E+04 -.216E+00 -.339E+00 -.288E+04 0.435E-02 -.112E-01 -.112E+01 -.238E-03 -.393E-04 -.438E-02
0.123E+00 0.902E-03 0.289E+04 -.153E+00 0.206E-03 -.288E+04 0.228E-01 -.885E-02 -.115E+01 -.123E-03 0.358E-04 -.433E-02
-.436E+00 -.113E+01 0.107E+04 0.451E+00 0.115E+01 -.107E+04 -.155E-01 -.172E-01 -.263E+00 -.220E-03 -.107E-03 -.148E-01
-.261E+01 -.355E-01 0.107E+04 0.262E+01 0.533E-01 -.107E+04 -.104E-01 -.300E-01 -.287E+00 -.413E-04 0.859E-04 -.146E-01
-.197E+01 -.266E+01 0.107E+04 0.195E+01 0.270E+01 -.107E+04 0.138E-01 -.135E-01 -.270E+00 -.353E-03 0.274E-03 -.144E-01
0.473E+00 0.327E-01 0.107E+04 -.436E+00 -.164E-01 -.107E+04 0.447E-02 -.101E-01 -.243E+00 0.648E-04 -.168E-03 -.148E-01
0.201E+00 0.484E+00 0.107E+04 -.208E+00 -.469E+00 -.107E+04 0.383E-03 -.223E-01 -.231E+00 -.563E-03 -.110E-03 -.145E-01
0.119E+01 0.187E+01 0.107E+04 -.117E+01 -.185E+01 -.107E+04 0.701E-02 -.123E-01 -.244E+00 -.259E-03 -.180E-03 -.146E-01
-.236E+00 -.155E+01 0.107E+04 0.244E+00 0.158E+01 -.107E+04 0.508E-02 -.232E-01 -.261E+00 0.671E-04 -.190E-03 -.145E-01
-.124E+01 0.118E+01 0.107E+04 0.127E+01 -.119E+01 -.107E+04 -.235E-01 -.232E-02 -.267E+00 0.273E-03 -.202E-03 -.147E-01
-.317E+00 -.486E+00 0.108E+04 0.263E+00 0.534E+00 -.108E+04 -.632E-03 -.284E-01 -.249E+00 -.214E-04 0.338E-03 -.145E-01
0.721E+00 -.321E+01 0.107E+04 -.716E+00 0.320E+01 -.107E+04 -.471E-01 -.453E-01 -.169E+00 0.418E-03 0.203E-03 -.146E-01
0.260E+01 0.755E+00 0.107E+04 -.262E+01 -.759E+00 -.107E+04 0.642E-02 0.143E-01 -.145E+00 -.663E-06 0.353E-04 -.148E-01
0.185E+01 -.181E+01 0.107E+04 -.184E+01 0.180E+01 -.107E+04 0.192E-01 -.351E-01 -.174E+00 0.155E-03 -.162E-03 -.150E-01
-.159E+01 0.244E+01 0.107E+04 0.158E+01 -.242E+01 -.107E+04 -.294E-02 -.119E-01 -.290E+00 0.146E-03 0.108E-03 -.147E-01
0.405E+00 0.171E+01 0.107E+04 -.417E+00 -.172E+01 -.107E+04 -.354E-02 -.695E-02 -.285E+00 -.912E-05 -.157E-04 -.149E-01
0.164E+01 0.345E+01 0.107E+04 -.169E+01 -.344E+01 -.107E+04 0.128E-01 -.102E-01 -.237E+00 -.160E-03 0.132E-03 -.147E-01
-.302E+00 0.547E+00 0.107E+04 0.317E+00 -.639E+00 -.107E+04 -.117E-01 0.258E-01 -.291E+00 0.506E-03 -.427E-04 -.149E-01
0.140E+02 0.174E+02 -.751E+03 -.140E+02 -.173E+02 0.751E+03 -.584E-01 -.796E-01 0.329E+00 -.667E-04 -.163E-03 -.147E-01
0.184E+02 -.117E+01 -.753E+03 -.183E+02 0.120E+01 0.753E+03 -.180E+00 -.656E-01 0.195E+00 -.563E-04 -.409E-03 -.150E-01
0.605E+01 0.833E+01 -.764E+03 -.608E+01 -.830E+01 0.763E+03 0.455E-02 -.283E-01 0.519E+00 -.748E-04 -.286E-03 -.147E-01
-.225E+01 -.300E+01 -.761E+03 0.224E+01 0.294E+01 0.760E+03 0.528E-02 0.591E-01 0.520E+00 -.433E-03 -.184E-03 -.146E-01
0.504E+01 0.138E+02 -.764E+03 -.500E+01 -.138E+02 0.763E+03 -.241E-01 -.154E-01 0.449E+00 -.447E-03 0.623E-04 -.146E-01
-.561E+01 -.793E+01 -.770E+03 0.558E+01 0.792E+01 0.769E+03 0.244E-01 0.980E-02 0.479E+00 -.738E-03 -.545E-04 -.145E-01
0.239E+01 0.298E+01 -.771E+03 -.241E+01 -.298E+01 0.771E+03 0.124E-01 -.574E-03 0.482E+00 -.282E-03 -.361E-03 -.147E-01
0.715E+01 -.424E+01 -.765E+03 -.712E+01 0.425E+01 0.764E+03 -.278E-01 0.150E-02 0.447E+00 -.406E-03 -.616E-04 -.149E-01
-.167E+02 -.795E+01 -.741E+03 0.166E+02 0.787E+01 0.740E+03 0.575E-01 0.551E-01 0.496E+00 -.161E-03 0.311E-03 -.142E-01
-.640E+01 0.159E+02 -.737E+03 0.643E+01 -.158E+02 0.737E+03 -.776E-03 -.841E-01 0.526E+00 0.109E-03 0.394E-03 -.143E-01
0.741E+00 -.711E+01 -.738E+03 -.904E+00 0.722E+01 0.738E+03 0.152E+00 -.812E-01 0.161E+00 0.661E-03 0.664E-04 -.147E-01
-.133E+02 0.632E+01 -.760E+03 0.133E+02 -.631E+01 0.760E+03 0.374E-01 0.951E-02 0.468E+00 0.356E-04 0.250E-03 -.143E-01
-.666E+01 -.188E+02 -.754E+03 0.663E+01 0.188E+02 0.753E+03 0.401E-01 0.610E-01 0.476E+00 0.466E-03 0.210E-05 -.147E-01
-.441E+01 -.310E+01 -.769E+03 0.436E+01 0.310E+01 0.769E+03 0.538E-01 0.778E-02 0.509E+00 0.609E-03 -.166E-04 -.149E-01
0.495E+01 -.189E+02 -.761E+03 -.493E+01 0.185E+02 0.762E+03 -.734E-02 0.283E+00 0.174E+00 0.676E-03 0.452E-04 -.151E-01
-.311E+01 0.751E+01 -.759E+03 0.314E+01 -.747E+01 0.759E+03 -.385E-01 -.409E-01 0.539E+00 0.121E-03 0.388E-03 -.147E-01
0.282E+02 0.675E+02 -.243E+04 -.279E+02 -.679E+02 0.243E+04 -.333E+00 0.375E+00 0.144E+01 0.556E-03 -.205E-04 -.444E-02
0.347E+02 0.597E+02 -.260E+04 -.347E+02 -.598E+02 0.260E+04 0.222E-01 0.148E+00 0.105E+01 -.167E-03 -.150E-03 -.462E-02
0.784E+02 0.560E+02 -.254E+04 -.787E+02 -.567E+02 0.254E+04 0.335E+00 0.534E+00 0.140E+01 -.131E-03 -.496E-03 -.464E-02
-.263E+01 0.812E+02 -.256E+04 0.263E+01 -.813E+02 0.256E+04 -.129E-01 0.916E-01 0.719E+00 -.423E-04 0.560E-03 -.436E-02
0.369E+02 -.777E+02 -.242E+04 -.366E+02 0.781E+02 0.242E+04 -.388E+00 -.675E+00 0.196E+01 0.642E-03 -.265E-03 -.427E-02
0.193E+02 -.261E+02 -.260E+04 -.195E+02 0.264E+02 0.260E+04 0.163E+00 -.305E+00 0.995E+00 -.415E-04 0.388E-03 -.446E-02
0.534E+02 -.188E+02 -.258E+04 -.541E+02 0.188E+02 0.258E+04 0.586E+00 -.537E-01 0.137E+01 -.658E-03 -.313E-03 -.458E-02
0.815E+01 0.564E+01 -.263E+04 -.819E+01 -.562E+01 0.263E+04 0.481E-01 -.863E-02 0.963E+00 -.691E-03 0.171E-04 -.454E-02
0.576E+01 0.970E+01 -.263E+04 -.577E+01 -.975E+01 0.263E+04 0.227E-01 0.789E-01 0.977E+00 0.819E-04 -.122E-03 -.475E-02
-.225E+02 0.136E+02 -.261E+04 0.224E+02 -.136E+02 0.261E+04 0.702E-01 0.245E-01 0.980E+00 -.476E-03 -.856E-04 -.455E-02
-.377E+02 0.247E+02 -.261E+04 0.377E+02 -.247E+02 0.261E+04 -.414E-01 0.134E-01 0.907E+00 0.124E-03 0.618E-03 -.446E-02
-.880E+02 0.263E+02 -.249E+04 0.879E+02 -.265E+02 0.249E+04 0.413E-01 0.159E+00 0.650E-01 0.411E-04 0.370E-03 -.444E-02
-.202E+02 -.404E+02 -.262E+04 0.202E+02 0.403E+02 0.262E+04 0.182E-01 0.456E-01 0.969E+00 -.106E-03 -.296E-03 -.485E-02
-.426E+02 -.885E+02 -.246E+04 0.430E+02 0.883E+02 0.246E+04 -.518E+00 0.159E+00 -.122E+00 0.641E-03 -.709E-04 -.473E-02
-.792E+01 -.682E+02 -.259E+04 0.811E+01 0.684E+02 0.259E+04 -.198E+00 -.209E+00 0.897E+00 0.830E-03 0.485E-04 -.470E-02
-.556E+02 -.366E+02 -.259E+04 0.556E+02 0.366E+02 0.259E+04 0.126E-02 -.133E-02 0.950E+00 -.658E-03 -.164E-03 -.458E-02
-.126E+02 0.351E+02 -.242E+03 0.127E+02 -.355E+02 0.240E+03 0.449E+00 0.677E+00 0.446E+01 0.509E-05 0.208E-04 0.333E-03
-.224E+02 -.295E+02 -.227E+03 0.227E+02 0.296E+02 0.218E+03 -.462E+00 -.714E+00 0.773E+01 0.355E-04 -.112E-04 0.319E-03
0.182E+01 0.222E+02 -.307E+03 0.145E+01 -.261E+02 0.309E+03 -.346E+01 0.384E+01 -.136E+01 0.902E-04 -.801E-04 0.401E-03
-.220E+02 -.894E+02 -.337E+03 0.252E+02 0.956E+02 0.339E+03 -.376E+01 -.637E+01 -.230E+01 0.826E-04 0.603E-04 0.422E-03
-.151E+03 -.274E+03 -.177E+04 0.162E+03 0.306E+03 0.179E+04 -.101E+02 -.300E+02 -.151E+02 0.191E-03 0.594E-04 0.223E-02
0.196E+03 -.727E+02 -.187E+04 -.235E+03 0.617E+02 0.187E+04 0.397E+02 0.127E+02 0.734E+01 0.620E-04 -.219E-03 0.251E-02
-.226E+03 0.231E+03 -.175E+04 0.258E+03 -.253E+03 0.176E+04 -.330E+02 0.199E+02 -.145E+02 0.101E-03 0.398E-04 0.229E-02
0.226E+03 0.129E+03 -.176E+04 -.255E+03 -.136E+03 0.175E+04 0.313E+02 0.410E+01 0.143E+02 0.133E-03 -.184E-03 0.237E-02
-.465E+00 0.543E+02 -.194E+04 -.275E+01 -.524E+02 0.196E+04 0.666E+00 0.191E+00 -.171E+02 0.999E-04 0.666E-05 0.234E-02
-----------------------------------------------------------------------------------------------
-.211E+02 -.460E+01 0.172E+02 -.284E-12 -.313E-12 0.234E-10 0.211E+02 0.460E+01 -.166E+02 0.763E-03 -.304E-03 -.599E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95494 6.34335 0.07433 -0.000968 0.001544 -0.190458
9.56915 8.74394 0.07433 0.003478 0.012300 -0.191178
8.18348 6.34335 0.07501 0.011833 0.006490 -0.157066
6.79755 8.74407 0.07497 0.009745 0.013827 -0.157166
12.34050 3.94277 0.07426 -0.010170 -0.001830 -0.190662
10.95503 1.54289 0.07406 0.002429 0.018106 -0.200942
9.56950 3.94285 0.07437 0.018201 -0.000474 -0.187502
2.63959 1.54257 0.07403 -0.005185 0.006093 -0.205723
15.11249 8.74402 0.07491 -0.000427 0.013916 -0.159066
13.72636 6.34331 0.07489 -0.010528 0.004458 -0.165223
12.34060 8.74372 0.07485 -0.006397 0.003756 -0.166092
5.41157 6.34346 0.07442 0.005981 0.007348 -0.178113
8.18342 1.54257 0.07430 0.011106 0.006832 -0.187825
6.79765 3.94281 0.07503 0.010857 -0.001186 -0.154225
5.41135 1.54248 0.07492 -0.003240 0.001438 -0.162108
4.02536 3.94266 0.07490 -0.007081 -0.007806 -0.163748
12.34074 7.14340 2.34706 -0.001146 -0.000147 0.132722
10.95492 4.74266 2.34698 -0.001296 -0.012241 0.134062
9.56893 7.14405 2.34666 -0.008939 0.028712 0.117115
13.72792 4.74330 2.34733 0.041414 0.006016 0.129480
10.95476 9.54354 2.34734 -0.007164 -0.008059 0.145833
4.02649 2.34287 2.34746 0.029469 0.005313 0.146912
8.18348 9.54360 2.34628 0.012956 -0.002771 0.101243
12.34102 2.34242 2.34636 0.015233 -0.014849 0.105954
8.18161 4.74348 2.34858 -0.055134 0.019614 0.187889
6.79620 7.14193 2.34908 -0.041617 -0.050904 0.219799
5.41124 4.74347 2.34954 -0.007696 0.009706 0.221260
15.11329 7.14203 2.34864 0.030354 -0.044818 0.195423
9.56874 2.34270 2.34724 -0.010215 0.000675 0.141830
13.72624 9.54324 2.34703 -0.015378 -0.022893 0.133028
6.79655 2.34282 2.34763 -0.033007 0.005926 0.152065
16.49841 9.54204 2.34805 0.003590 -0.066855 0.175144
5.41571 3.13806 4.61385 -0.013087 -0.005129 0.002354
4.02936 5.53783 4.61582 -0.064728 -0.028766 -0.079332
2.63872 3.13618 4.59746 -0.018271 0.003187 0.018089
12.33726 5.53131 4.59632 -0.003281 -0.004954 0.036695
6.79814 0.73692 4.60049 0.012015 0.009293 0.041533
10.95158 7.93411 4.60059 -0.001788 -0.008360 0.038607
4.02251 0.73579 4.59878 -0.001184 0.000531 0.036287
13.72332 7.93789 4.59943 0.008978 0.008027 0.051671
9.56622 5.53255 4.60018 0.006586 -0.023982 0.066984
8.18088 3.14085 4.60489 0.027038 -0.006491 0.044399
6.79083 5.53764 4.62382 -0.009864 0.028915 0.059982
10.95206 3.13289 4.60178 -0.008120 0.021349 0.077263
8.18066 7.93603 4.59964 0.011105 0.016556 0.049527
1.24869 0.73545 4.59707 0.000077 0.007810 0.040789
5.41005 7.92759 4.61648 0.018305 -0.097782 0.201650
9.56951 0.73913 4.59564 -0.005114 0.000742 0.041857
6.81004 3.91080 6.92306 -0.026413 -0.044345 -0.083769
5.40660 1.51496 6.90200 0.011902 0.056474 -0.001427
4.00873 3.90855 6.89742 -0.008370 -0.101965 -0.182356
8.18085 1.52079 6.90745 -0.013874 0.060962 0.081342
5.39868 6.33446 6.93723 -0.093182 -0.260712 0.215285
15.09748 8.74536 6.89452 0.012696 -0.002461 0.007111
13.69772 6.33244 6.88954 -0.019722 -0.009012 -0.072502
12.33128 8.72920 6.90430 0.005348 0.011140 -0.024301
2.63391 1.52122 6.90152 0.019320 0.031775 -0.003484
12.33208 3.92326 6.90246 0.008123 -0.001452 -0.001943
10.95359 1.52603 6.90790 -0.005506 0.010738 -0.027586
9.57440 3.92272 6.92187 -0.104536 -0.043673 0.201034
9.56627 8.72593 6.90473 -0.005269 -0.003544 -0.024209
8.20372 6.33170 6.90952 -0.066282 -0.022485 -0.037481
6.80558 8.73871 6.90139 -0.014591 -0.006978 0.014306
10.95133 6.32609 6.90764 -0.009959 -0.007603 -0.026053
8.80071 3.23526 9.16535 0.529595 0.267956 2.118003
8.36889 5.62335 9.06819 -0.182640 -0.567498 -1.320380
5.71216 5.16728 9.43493 -0.220040 -0.060622 -0.029174
5.51941 6.69104 9.43819 -0.604757 -0.221605 0.015575
8.33397 5.58114 10.04076 1.399536 2.387326 2.996275
5.02451 5.88222 9.14040 0.374457 1.745379 -0.489513
8.93881 3.34939 10.27339 -0.503108 -2.108666 -2.261929
6.47123 4.29003 10.09482 2.132022 -3.020877 2.590580
7.85242 4.30783 10.86206 -2.554475 2.053566 -4.004423
-----------------------------------------------------------------------------------
total drift: 0.000114 -0.000456 -0.004819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4188227778 eV
energy without entropy= -454.4188392179 energy(sigma->0) = -454.41882826
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.842
22 0.367 0.276 7.199 7.841
23 0.367 0.276 7.200 7.842
24 0.367 0.277 7.197 7.841
25 0.366 0.275 7.201 7.842
26 0.366 0.275 7.198 7.839
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 7.840
30 0.367 0.277 7.198 7.842
31 0.366 0.276 7.199 7.841
32 0.366 0.276 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 7.216 7.795
50 0.375 0.214 7.203 7.792
51 0.371 0.208 7.218 7.797
52 0.376 0.218 7.202 7.796
53 0.358 0.238 7.165 7.761
54 0.375 0.214 7.208 7.797
55 0.373 0.211 7.211 7.796
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.792
58 0.376 0.215 7.202 7.793
59 0.375 0.215 7.202 7.793
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 0.966 0.465 0.231 1.662
66 1.153 0.694 0.357 2.204
67 1.156 0.918 0.379 2.452
68 1.158 0.608 0.340 2.106
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 0.628 0.000 0.780
73 0.520 0.661 0.094 1.275
--------------------------------------------------
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): 6085.121
User time (sec): 4734.683
System time (sec): 1350.437
Elapsed time (sec): 6089.835
Maximum memory used (kb): 221028.
Average memory used (kb): N/A
Minor page faults: 492281
Major page faults: 9
Voluntary context switches: 3236