./iterations/neb0_image05_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 09:00:39
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- 17 2.77 18 2.77 19 2.77 10 2.77 3 2.77 11 2.77 7 2.77 2 2.77
5 2.77
2 0.408 0.911 0.003- 21 2.77 19 2.77 23 2.77 11 2.77 4 2.77 15 2.77 3 2.77 8 2.77
1 2.77
3 0.408 0.661 0.003- 19 2.77 25 2.77 26 2.77 12 2.77 1 2.77 14 2.77 2 2.77 7 2.77
4 2.77
4 0.158 0.911 0.003- 23 2.77 26 2.77 32 2.77 9 2.77 2 2.77 12 2.77 8 2.77 3 2.77
6 2.77
5 0.908 0.411 0.003- 20 2.77 24 2.77 18 2.77 16 2.77 7 2.77 6 2.77 10 2.77 8 2.77
1 2.77
6 0.908 0.161 0.003- 24 2.77 32 2.77 29 2.77 13 2.77 8 2.77 5 2.77 9 2.77 4 2.77
7 2.77
7 0.658 0.411 0.003- 18 2.77 29 2.77 25 2.77 14 2.77 5 2.77 1 2.77 13 2.77 6 2.77
3 2.77
8 0.158 0.161 0.003- 22 2.77 23 2.77 24 2.77 15 2.77 6 2.77 16 2.77 4 2.77 2 2.77
5 2.77
9 0.908 0.911 0.003- 32 2.77 28 2.77 30 2.77 11 2.77 4 2.77 6 2.77 10 2.77 13 2.77
12 2.77
10 0.908 0.661 0.003- 28 2.77 20 2.77 17 2.77 12 2.77 1 2.77 5 2.77 9 2.77 16 2.77
11 2.77
11 0.658 0.911 0.003- 30 2.77 17 2.77 21 2.77 9 2.77 2 2.77 13 2.77 1 2.77 15 2.77
10 2.77
12 0.158 0.661 0.003- 26 2.77 27 2.77 28 2.77 10 2.77 3 2.77 16 2.77 4 2.77 9 2.77
14 2.77
13 0.658 0.161 0.003- 29 2.77 30 2.77 31 2.77 15 2.77 6 2.77 7 2.77 11 2.77 9 2.77
14 2.77
14 0.408 0.411 0.003- 25 2.77 31 2.77 27 2.77 16 2.77 7 2.77 3 2.77 15 2.77 13 2.77
12 2.77
15 0.408 0.161 0.003- 31 2.77 21 2.77 22 2.77 13 2.77 8 2.77 14 2.77 2 2.77 16 2.77
11 2.77
16 0.158 0.411 0.003- 27 2.77 22 2.77 20 2.77 14 2.77 5 2.77 8 2.77 12 2.77 15 2.77
10 2.77
17 0.741 0.744 0.081- 40 2.76 38 2.77 36 2.77 1 2.77 11 2.77 10 2.77 28 2.77 19 2.77
30 2.77 18 2.77 21 2.77 20 2.77
18 0.741 0.494 0.081- 36 2.76 41 2.76 7 2.77 1 2.77 5 2.77 20 2.77 25 2.77 17 2.77
29 2.77 19 2.77 24 2.77 44 2.77
19 0.491 0.744 0.081- 38 2.76 45 2.77 3 2.77 2 2.77 1 2.77 17 2.77 26 2.77 25 2.77
21 2.77 18 2.77 23 2.77 41 2.77
20 0.991 0.494 0.081- 36 2.76 35 2.77 5 2.77 10 2.77 16 2.77 18 2.77 27 2.77 24 2.77
28 2.77 22 2.77 17 2.77 34 2.78
21 0.491 0.994 0.081- 39 2.77 37 2.77 2 2.77 15 2.77 11 2.77 23 2.77 30 2.77 19 2.77
31 2.77 22 2.77 17 2.77 38 2.77
22 0.241 0.244 0.081- 35 2.76 39 2.77 8 2.77 16 2.77 15 2.77 24 2.77 31 2.77 27 2.77
23 2.77 20 2.77 21 2.77 33 2.78
23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 4 2.77 8 2.77 2 2.77 32 2.77 21 2.77
22 2.77 26 2.77 24 2.77 19 2.77
24 0.991 0.244 0.081- 35 2.76 44 2.77 46 2.77 6 2.77 5 2.77 8 2.77 29 2.77 22 2.77
32 2.77 20 2.77 23 2.77 18 2.77
25 0.491 0.494 0.081- 41 2.76 14 2.77 3 2.77 7 2.77 27 2.77 18 2.77 31 2.77 19 2.77
26 2.77 29 2.77 42 2.77 43 2.79
26 0.241 0.744 0.081- 45 2.76 12 2.77 4 2.77 3 2.77 28 2.77 19 2.77 23 2.77 27 2.77
32 2.77 25 2.77 47 2.77 43 2.79
27 0.241 0.494 0.081- 16 2.77 12 2.77 14 2.77 20 2.77 25 2.77 22 2.77 26 2.77 28 2.77
31 2.77 34 2.78 33 2.78 43 2.78
28 0.991 0.744 0.081- 40 2.77 10 2.77 9 2.77 12 2.77 26 2.77 17 2.77 32 2.77 20 2.77
27 2.77 30 2.77 47 2.77 34 2.78
29 0.741 0.244 0.081- 44 2.76 48 2.76 13 2.77 7 2.77 6 2.77 24 2.77 31 2.77 30 2.77
18 2.77 25 2.77 32 2.77 42 2.77
30 0.741 0.994 0.081- 48 2.76 37 2.77 40 2.77 11 2.77 13 2.77 9 2.77 32 2.77 21 2.77
17 2.77 29 2.77 28 2.77 31 2.77
31 0.491 0.244 0.081- 42 2.77 37 2.77 15 2.77 14 2.77 13 2.77 22 2.77 29 2.77 25 2.77
21 2.77 27 2.77 30 2.77 33 2.77
32 0.991 0.994 0.081- 46 2.76 48 2.76 9 2.77 6 2.77 4 2.77 23 2.77 30 2.77 28 2.77
24 2.77 29 2.77 26 2.77 47 2.79
33 0.325 0.327 0.159- 42 2.76 43 2.76 37 2.77 34 2.77 31 2.77 39 2.78 35 2.78 22 2.78
27 2.78 51 2.79 50 2.81 49 2.81
34 0.075 0.577 0.159- 43 2.76 47 2.76 33 2.77 40 2.78 35 2.78 27 2.78 36 2.78 20 2.78
28 2.78 55 2.79 51 2.80 53 2.81
35 0.075 0.326 0.158- 24 2.76 22 2.76 20 2.77 36 2.77 39 2.77 44 2.77 46 2.77 34 2.78
33 2.78 51 2.79 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.76 20 2.76 35 2.77 44 2.77 17 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.575 0.077 0.158- 30 2.77 21 2.77 40 2.77 33 2.77 31 2.77 48 2.77 42 2.77 39 2.78
38 2.78 52 2.80 50 2.80 56 2.81
38 0.574 0.826 0.158- 19 2.76 17 2.77 45 2.77 40 2.77 41 2.77 21 2.77 36 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.324 0.077 0.158- 23 2.76 21 2.77 22 2.77 35 2.77 45 2.77 38 2.77 46 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.824 0.827 0.158- 17 2.76 28 2.77 30 2.77 37 2.77 38 2.77 47 2.77 34 2.78 48 2.78
36 2.78 54 2.79 55 2.80 56 2.81
41 0.575 0.576 0.158- 25 2.76 42 2.76 18 2.76 36 2.77 44 2.77 38 2.77 19 2.77 45 2.77
43 2.78 62 2.80 64 2.81 60 2.82
42 0.574 0.327 0.159- 33 2.76 41 2.76 31 2.77 43 2.77 44 2.77 25 2.77 29 2.77 37 2.77
48 2.78 49 2.80 60 2.81 52 2.81
43 0.324 0.577 0.159- 34 2.76 47 2.76 33 2.76 42 2.77 45 2.77 41 2.78 27 2.78 25 2.79
26 2.79 62 2.80 53 2.82 49 2.82
44 0.825 0.326 0.158- 29 2.76 48 2.76 24 2.77 46 2.77 36 2.77 42 2.77 41 2.77 35 2.77
18 2.77 58 2.80 60 2.81 59 2.81
45 0.324 0.826 0.158- 26 2.76 19 2.77 47 2.77 23 2.77 38 2.77 43 2.77 39 2.77 41 2.77
46 2.77 63 2.80 61 2.80 62 2.81
46 0.074 0.076 0.158- 32 2.76 23 2.76 48 2.77 44 2.77 24 2.77 45 2.77 39 2.77 35 2.77
47 2.78 57 2.80 63 2.80 59 2.81
47 0.075 0.826 0.159- 34 2.76 43 2.76 45 2.77 28 2.77 40 2.77 26 2.77 46 2.78 48 2.78
32 2.79 54 2.80 63 2.80 53 2.81
48 0.824 0.077 0.158- 32 2.76 30 2.76 44 2.76 29 2.76 46 2.77 37 2.77 42 2.78 40 2.78
47 2.78 54 2.80 52 2.81 59 2.81
49 0.410 0.407 0.238- 52 2.76 60 2.77 50 2.78 62 2.79 51 2.80 42 2.80 33 2.81 53 2.81
43 2.82
50 0.409 0.158 0.238- 56 2.76 61 2.76 57 2.77 51 2.77 52 2.77 49 2.78 39 2.80 37 2.80
33 2.81
51 0.158 0.407 0.238- 57 2.76 58 2.76 50 2.77 35 2.79 33 2.79 55 2.80 53 2.80 49 2.80
34 2.80
52 0.659 0.158 0.238- 54 2.74 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81
42 2.81
53 0.157 0.660 0.239- 68 2.50 67 2.73 54 2.78 63 2.78 55 2.79 51 2.80 62 2.81 34 2.81
49 2.81 47 2.81 43 2.82
54 0.906 0.911 0.237- 52 2.74 59 2.76 56 2.77 53 2.78 55 2.79 40 2.79 63 2.80 47 2.80
48 2.80
55 0.906 0.659 0.237- 64 2.75 56 2.76 58 2.77 36 2.79 53 2.79 54 2.79 34 2.79 51 2.80
40 2.80
56 0.657 0.909 0.238- 50 2.76 55 2.76 61 2.76 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.158 0.158 0.238- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.77 58 2.77 46 2.80 39 2.80
35 2.81
58 0.908 0.408 0.238- 60 2.75 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.80 35 2.81
36 2.81
59 0.908 0.159 0.238- 54 2.76 60 2.76 58 2.77 63 2.77 57 2.77 52 2.77 46 2.81 48 2.81
44 2.81
60 0.659 0.409 0.238- 65 2.42 58 2.75 59 2.76 64 2.77 49 2.77 62 2.77 52 2.78 44 2.81
42 2.81 41 2.82
61 0.408 0.909 0.238- 62 2.75 63 2.76 50 2.76 56 2.76 57 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.30 64 2.75 61 2.75 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80
53 2.81 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 53 2.78 62 2.78 54 2.80 45 2.80 47 2.80
46 2.80
64 0.658 0.659 0.238- 62 2.75 55 2.75 60 2.77 58 2.77 56 2.77 61 2.77 41 2.81 36 2.81
38 2.81
65 0.628 0.336 0.313- 71 1.24 60 2.42
66 0.463 0.588 0.313- 69 0.97 62 2.30
67 0.241 0.545 0.324- 70 0.92 68 1.44 72 1.49 53 2.73
68 0.152 0.694 0.324- 70 0.89 67 1.44 53 2.50
69 0.462 0.564 0.346- 66 0.97
70 0.153 0.616 0.316- 68 0.89 67 0.92
71 0.627 0.357 0.355- 65 1.24
72 0.376 0.455 0.348- 73 1.25 67 1.49
73 0.477 0.449 0.369- 72 1.25
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)
0.657581830 0.660521860 0.002794840
0.407581830 0.910521860 0.002794840
0.407581830 0.660521860 0.002794840
0.157581830 0.910521860 0.002794840
0.907581830 0.410521860 0.002794840
0.907581830 0.160521860 0.002794840
0.657581830 0.410521860 0.002794840
0.157581830 0.160521860 0.002794840
0.907581830 0.910521860 0.002794840
0.907581830 0.660521860 0.002794840
0.657581830 0.910521860 0.002794840
0.157581830 0.660521860 0.002794840
0.657581830 0.160521860 0.002794840
0.407581830 0.410521860 0.002794840
0.407581830 0.160521860 0.002794840
0.157581830 0.410521860 0.002794840
0.740914280 0.743854320 0.080691740
0.740914280 0.493854320 0.080691740
0.490914280 0.743854320 0.080691740
0.990914280 0.493854320 0.080691740
0.490914280 0.993854320 0.080691740
0.240914280 0.243854320 0.080691740
0.240914280 0.993854320 0.080691740
0.990914280 0.243854320 0.080691740
0.490914280 0.493854320 0.080691740
0.240914280 0.743854320 0.080691740
0.240914280 0.493854320 0.080691740
0.990914280 0.743854320 0.080691740
0.740914280 0.243854320 0.080691740
0.740914280 0.993854320 0.080691740
0.490914280 0.243854320 0.080691740
0.990914280 0.993854320 0.080691740
0.324946740 0.326702590 0.158881510
0.074950920 0.576715130 0.159028600
0.074506650 0.326468500 0.158277610
0.824534560 0.575949410 0.158245940
0.574584560 0.076598590 0.158400160
0.574421740 0.826220320 0.158398360
0.324305280 0.076505590 0.158337840
0.824215920 0.826584130 0.158354140
0.574509370 0.576134130 0.158364820
0.574054190 0.327027860 0.158567660
0.323970370 0.576540950 0.159233390
0.824521370 0.326106680 0.158420790
0.324409370 0.826358230 0.158357030
0.074136560 0.076439230 0.158275080
0.074805280 0.825742770 0.158855190
0.824472370 0.076849590 0.158217230
0.410409920 0.407217680 0.238486920
0.408600740 0.157506040 0.237635520
0.157701740 0.407124590 0.237552060
0.658602370 0.158066500 0.237731460
0.156655650 0.660191860 0.238813830
0.906044920 0.910758950 0.237351380
0.905511830 0.659379950 0.237237200
0.657440100 0.909010040 0.237727490
0.158148830 0.158247860 0.237622970
0.907788190 0.408457680 0.237654130
0.908311280 0.158796500 0.237862020
0.659367740 0.408585590 0.238077050
0.408239190 0.908693040 0.237740550
0.410204920 0.659337040 0.237931630
0.158598190 0.910052500 0.237592020
0.658164190 0.658708130 0.237845360
0.627660370 0.335595040 0.313313580
0.462930100 0.587811950 0.313304060
0.240856740 0.545092040 0.324310660
0.151667190 0.694265230 0.324122820
0.462210370 0.564321320 0.345512000
0.153433010 0.615575950 0.316241870
0.627192690 0.356527670 0.355231700
0.376238780 0.454602130 0.347765950
0.476902050 0.449431580 0.369116530
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)
0.65758183 0.66052186 0.00279484
0.40758183 0.91052186 0.00279484
0.40758183 0.66052186 0.00279484
0.15758183 0.91052186 0.00279484
0.90758183 0.41052186 0.00279484
0.90758183 0.16052186 0.00279484
0.65758183 0.41052186 0.00279484
0.15758183 0.16052186 0.00279484
0.90758183 0.91052186 0.00279484
0.90758183 0.66052186 0.00279484
0.65758183 0.91052186 0.00279484
0.15758183 0.66052186 0.00279484
0.65758183 0.16052186 0.00279484
0.40758183 0.41052186 0.00279484
0.40758183 0.16052186 0.00279484
0.15758183 0.41052186 0.00279484
0.74091428 0.74385432 0.08069174
0.74091428 0.49385432 0.08069174
0.49091428 0.74385432 0.08069174
0.99091428 0.49385432 0.08069174
0.49091428 0.99385432 0.08069174
0.24091428 0.24385432 0.08069174
0.24091428 0.99385432 0.08069174
0.99091428 0.24385432 0.08069174
0.49091428 0.49385432 0.08069174
0.24091428 0.74385432 0.08069174
0.24091428 0.49385432 0.08069174
0.99091428 0.74385432 0.08069174
0.74091428 0.24385432 0.08069174
0.74091428 0.99385432 0.08069174
0.49091428 0.24385432 0.08069174
0.99091428 0.99385432 0.08069174
0.32494674 0.32670259 0.15888151
0.07495092 0.57671513 0.15902860
0.07450665 0.32646850 0.15827761
0.82453456 0.57594941 0.15824594
0.57458456 0.07659859 0.15840016
0.57442174 0.82622032 0.15839836
0.32430528 0.07650559 0.15833784
0.82421592 0.82658413 0.15835414
0.57450937 0.57613413 0.15836482
0.57405419 0.32702786 0.15856766
0.32397037 0.57654095 0.15923339
0.82452137 0.32610668 0.15842079
0.32440937 0.82635823 0.15835703
0.07413656 0.07643923 0.15827508
0.07480528 0.82574277 0.15885519
0.82447237 0.07684959 0.15821723
0.41040992 0.40721768 0.23848692
0.40860074 0.15750604 0.23763552
0.15770174 0.40712459 0.23755206
0.65860237 0.15806650 0.23773146
0.15665565 0.66019186 0.23881383
0.90604492 0.91075895 0.23735138
0.90551183 0.65937995 0.23723720
0.65744010 0.90901004 0.23772749
0.15814883 0.15824786 0.23762297
0.90778819 0.40845768 0.23765413
0.90831128 0.15879650 0.23786202
0.65936774 0.40858559 0.23807705
0.40823919 0.90869304 0.23774055
0.41020492 0.65933704 0.23793163
0.15859819 0.91005250 0.23759202
0.65816419 0.65870813 0.23784536
0.62766037 0.33559504 0.31331358
0.46293010 0.58781195 0.31330406
0.24085674 0.54509204 0.32431066
0.15166719 0.69426523 0.32412282
0.46221037 0.56432132 0.34551200
0.15343301 0.61557595 0.31624187
0.62719269 0.35652767 0.35523170
0.37623878 0.45460213 0.34776595
0.47690205 0.44943158 0.36911653
position of ions in cartesian coordinates (Angst):
10.95211191 6.34202438 0.08119685
9.56624948 8.74240837 0.08119685
8.18038732 6.34202438 0.08119685
6.79452489 8.74240837 0.08119685
12.33797434 3.94164040 0.08119685
10.95211219 1.54125641 0.08119685
9.56624975 3.94164040 0.08119685
2.63693842 1.54125641 0.08119685
15.10969866 8.74240837 0.08119685
13.72383650 6.34202438 0.08119685
12.33797407 8.74240837 0.08119685
5.40866273 6.34202438 0.08119685
8.18038760 1.54125641 0.08119685
6.79452516 3.94164040 0.08119685
5.40866301 1.54125641 0.08119685
4.02280057 3.94164040 0.08119685
12.33795953 7.14214400 2.34428978
10.95209737 4.74176001 2.34428978
9.56623494 7.14214400 2.34428978
13.72382196 4.74176001 2.34428978
10.95209709 9.54252798 2.34428978
4.02278603 2.34137602 2.34428978
8.18037250 9.54252798 2.34428978
12.33795980 2.34137602 2.34428978
8.18037278 4.74176001 2.34428978
6.79451035 7.14214400 2.34428978
5.40864819 4.74176001 2.34428978
15.10968412 7.14214400 2.34428978
9.56623521 2.34137602 2.34428978
13.72382168 9.54252798 2.34428978
6.79451062 2.34137602 2.34428978
16.49554627 9.54252798 2.34428978
5.41371050 3.13684666 4.61589129
4.02796393 5.53735105 4.62016461
2.63580901 3.13459904 4.59834654
12.33427683 5.52999897 4.59742645
6.79498096 0.73546412 4.60190691
10.94866535 7.93298411 4.60185462
4.01964449 0.73457117 4.60009636
13.72012479 7.93647724 4.60056992
9.56329695 5.53177256 4.60088020
8.17734260 3.13996975 4.60677319
6.78785170 5.53567866 4.62611425
10.94914025 3.13112501 4.60250626
8.17756811 7.93430825 4.60065388
1.24568145 0.73393401 4.59827303
5.40682116 7.92839889 4.61512663
9.56685312 0.73787410 4.59659235
6.80756336 3.90991519 6.92862056
5.40324152 1.51229991 6.90388533
4.00529741 3.90902139 6.90146062
8.17809106 1.51768118 6.90667262
5.39656493 6.33885588 6.93811808
15.09397339 8.74468480 6.89563038
13.69455650 6.33106029 6.89231318
12.32802203 8.72789258 6.90655729
2.63061889 1.51942252 6.90352073
12.32881956 3.92182110 6.90442600
10.95063508 1.52469030 6.91046571
9.57531634 3.92304923 6.91671285
9.56339959 8.72484889 6.90693671
8.20290127 6.33064829 6.91248804
6.80319130 8.73790180 6.90262155
10.94851416 6.32460979 6.90998169
8.81916059 3.22222784 9.10251561
8.39096432 5.64389757 9.10223903
5.69204392 5.23372082 9.42200732
5.53014236 6.66601256 9.41655012
8.25276564 5.41835144 10.03795741
5.11350984 5.91047461 9.18758950
8.93001443 3.42321324 10.32033816
6.69138467 4.36487869 10.10344010
7.77876543 4.31523347 10.72372597
--------------------------------------------------------------------------------------------------------
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 4523 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4275181E+04 (-0.2542339E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14289.582511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009233 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64314979
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408943.48321480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.74895215
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00273978
eigenvalues EBANDS = 2458.55491613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4275.18149571 eV
energy without entropy = 4275.17875593 energy(sigma->0) = 4275.18058245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4370924E+04 (-0.3967745E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14289.582511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009233 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64314979
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408943.48321480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.74895215
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00291281
eigenvalues EBANDS = -1912.36951955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74276694 eV
energy without entropy = -95.74567975 energy(sigma->0) = -95.74373788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3268475E+03 (-0.3062087E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14289.582511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009233 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64314979
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408943.48321480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.74895215
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01056976
eigenvalues EBANDS = -2239.22462777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.59021821 eV
energy without entropy = -422.60078798 energy(sigma->0) = -422.59374147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8309170E+01 (-0.8226363E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14289.582511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009233 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64314979
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408943.48321480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.74895215
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01424951
eigenvalues EBANDS = -2247.53747713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.89938782 eV
energy without entropy = -430.91363733 energy(sigma->0) = -430.90413765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.2913760E+00 (-0.2906835E+00)
number of electron 674.0000008 magnetization 69.7994099
augmentation part 188.7899495 magnetization 54.5019714
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.000116 electrons x Angstroem
Tr[quadrupol] -14289.582511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11234E+02 rms(broyden)= 0.11233E+02
rms(prec ) = 0.11296E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64314979
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408943.48321480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.74895215
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01430642
eigenvalues EBANDS = -2247.82891000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.19076378 eV
energy without entropy = -431.20507020 energy(sigma->0) = -431.19553258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9726
total energy-change (2. order) : 0.5509094E+02 (-0.1116252E+02)
number of electron 674.0000008 magnetization 66.3731292
augmentation part 199.1950383 magnetization 49.2505782
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.415870 electrons x Angstroem
Tr[quadrupol] -14281.041314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005060 eV
added-field ion interaction 24.330700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75321E+01 rms(broyden)= 0.75318E+01
rms(prec ) = 0.79132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.97802391
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408207.22882535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.27443219
PAW double counting = 53105.49750962 -51397.71592073
entropy T*S EENTRO = 0.00170618
eigenvalues EBANDS = -2869.76977529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.09982052 eV
energy without entropy = -376.10152670 energy(sigma->0) = -376.10038925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.4716730E+03 (-0.5724624E+02)
number of electron 674.0000008 magnetization 64.5845903
augmentation part 180.9682141 magnetization 48.7074450
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.653231 electrons x Angstroem
Tr[quadrupol] -14287.953214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.294996 eV
added-field ion interaction -289.997493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15191E+02 rms(broyden)= 0.15190E+02
rms(prec ) = 0.20205E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7349
1.2754 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1062.35989383
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -409025.95803746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.10144875
PAW double counting = 59295.04916752 -57631.06819091
entropy T*S EENTRO = -0.01590775
eigenvalues EBANDS = -2152.10426991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.77286697 eV
energy without entropy = -847.75695922 energy(sigma->0) = -847.76756439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.3224189E+03 (-0.1498549E+02)
number of electron 674.0000008 magnetization 62.3475251
augmentation part 196.7790789 magnetization 49.0790664
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.714118 electrons x Angstroem
Tr[quadrupol] -14287.994166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.403566 eV
added-field ion interaction 128.644377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99058E+01 rms(broyden)= 0.99054E+01
rms(prec ) = 0.11383E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6972
1.5719 0.3495 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1481.89319406
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408562.85731733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.43305516
PAW double counting = 62001.31085911 -60365.44634912
entropy T*S EENTRO = -0.00235879
eigenvalues EBANDS = -2685.54812743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -525.35401539 eV
energy without entropy = -525.35165659 energy(sigma->0) = -525.35322912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.1172766E+03 (-0.7300163E+01)
number of electron 674.0000008 magnetization 60.3107965
augmentation part 201.5092878 magnetization 48.6204706
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.831588 electrons x Angstroem
Tr[quadrupol] -14264.764456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020231 eV
added-field ion interaction 41.209098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55558E+01 rms(broyden)= 0.55556E+01
rms(prec ) = 0.69395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
1.7463 0.5067 0.5067 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.84125027
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -407918.15300969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64056469
PAW double counting = 64642.15802472 -63029.41245456
entropy T*S EENTRO = -0.01260879
eigenvalues EBANDS = -3106.00218182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.07738623 eV
energy without entropy = -408.06477744 energy(sigma->0) = -408.07318330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.9435636E+00 (-0.5291220E+01)
number of electron 674.0000008 magnetization 58.8973540
augmentation part 200.6440014 magnetization 47.0972450
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.817068 electrons x Angstroem
Tr[quadrupol] -14282.889113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.096593 eV
added-field ion interaction -73.779931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53856E+01 rms(broyden)= 0.53854E+01
rms(prec ) = 0.76630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6769
1.8548 0.6915 0.1381 0.3713 0.3288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1279.77585873
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408414.08063536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.80359597
PAW double counting = 64921.21725428 -63298.19977397
entropy T*S EENTRO = -0.00726055
eigenvalues EBANDS = -2505.50589069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.13382263 eV
energy without entropy = -407.12656208 energy(sigma->0) = -407.13140245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.3932064E+02 (-0.2358860E+01)
number of electron 674.0000008 magnetization 56.7793273
augmentation part 200.3469622 magnetization 38.4903749
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.736112 electrons x Angstroem
Tr[quadrupol] -14300.796264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015852 eV
added-field ion interaction -21.103835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30854E+01 rms(broyden)= 0.30851E+01
rms(prec ) = 0.36520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
2.1379 0.7116 0.4455 0.4455 0.1469 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.53269633
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408777.59537379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.28408802
PAW double counting = 65297.78522645 -63673.99040589
entropy T*S EENTRO = 0.00624561
eigenvalues EBANDS = -2160.69869113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.81318543 eV
energy without entropy = -367.81943104 energy(sigma->0) = -367.81526730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10056
total energy-change (2. order) :-0.5006934E+01 (-0.6596799E+00)
number of electron 674.0000008 magnetization 55.8345362
augmentation part 200.6399588 magnetization 39.7754096
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.334913 electrons x Angstroem
Tr[quadrupol] -14295.239338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003281 eV
added-field ion interaction 9.601744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28275E+01 rms(broyden)= 0.28274E+01
rms(prec ) = 0.36132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
2.1368 0.6817 0.4776 0.4776 0.4645 0.1415 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.25084608
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408634.30016301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.80388257
PAW double counting = 66154.43053357 -64539.30180529
entropy T*S EENTRO = -0.00793692
eigenvalues EBANDS = -2326.55850538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.82011942 eV
energy without entropy = -372.81218250 energy(sigma->0) = -372.81747378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) : 0.3040213E+01 (-0.2895107E+00)
number of electron 674.0000008 magnetization 55.0895385
augmentation part 201.0186871 magnetization 39.4533054
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.621642 electrons x Angstroem
Tr[quadrupol] -14289.786529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011305 eV
added-field ion interaction 14.112575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21976E+01 rms(broyden)= 0.21976E+01
rms(prec ) = 0.27068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6076
2.1110 0.5419 0.5419 0.5396 0.5396 0.1428 0.2566 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.75365322
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408507.57290261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.25784871
PAW double counting = 66069.11623659 -64454.12448453
entropy T*S EENTRO = -0.00541349
eigenvalues EBANDS = -2455.06787326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.77990640 eV
energy without entropy = -369.77449291 energy(sigma->0) = -369.77810190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.6917716E+00 (-0.1101230E+00)
number of electron 674.0000008 magnetization 54.2494952
augmentation part 201.1958524 magnetization 38.6618702
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.729320 electrons x Angstroem
Tr[quadrupol] -14285.745218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015561 eV
added-field ion interaction 16.557087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13772E+01 rms(broyden)= 0.13771E+01
rms(prec ) = 0.15194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5785
2.0940 0.6880 0.6880 0.4172 0.4172 0.3234 0.1419 0.2185 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.19390917
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408420.54129150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67726845
PAW double counting = 65970.97070950 -64355.37367944
entropy T*S EENTRO = -0.01510626
eigenvalues EBANDS = -2542.86297364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.08813477 eV
energy without entropy = -369.07302851 energy(sigma->0) = -369.08309935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.3794321E+01 (-0.8042956E-01)
number of electron 674.0000008 magnetization 52.6229234
augmentation part 201.2888632 magnetization 36.9380556
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.798963 electrons x Angstroem
Tr[quadrupol] -14282.835039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018675 eV
added-field ion interaction 18.138139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11073E+01 rms(broyden)= 0.11073E+01
rms(prec ) = 0.11369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
2.0794 0.7744 0.7744 0.4715 0.4715 0.4061 0.4061 0.1423 0.2209 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.77184755
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408362.66756284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.32572743
PAW double counting = 65927.56093710 -64311.45996363
entropy T*S EENTRO = -0.00693129
eigenvalues EBANDS = -2603.26953872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.88245544 eV
energy without entropy = -372.87552415 energy(sigma->0) = -372.88014501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.5063396E+01 (-0.1053101E+00)
number of electron 674.0000008 magnetization 49.7249878
augmentation part 201.2477005 magnetization 34.3536855
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.940894 electrons x Angstroem
Tr[quadrupol] -14282.004431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025899 eV
added-field ion interaction 52.240301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10595E+01 rms(broyden)= 0.10595E+01
rms(prec ) = 0.11481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6458
1.9841 0.9500 0.9500 0.7256 0.7256 0.4651 0.4651 0.2942 0.1422 0.2081
0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.86678504
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408333.21781178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04009928
PAW double counting = 65900.29173062 -64283.28860997
entropy T*S EENTRO = -0.00702739
eigenvalues EBANDS = -2669.49404579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.94585104 eV
energy without entropy = -377.93882365 energy(sigma->0) = -377.94350858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11556
total energy-change (2. order) :-0.5892662E+01 (-0.1977550E+00)
number of electron 674.0000008 magnetization 47.7931712
augmentation part 200.9312727 magnetization 33.2575982
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.057017 electrons x Angstroem
Tr[quadrupol] -14282.547356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032686 eV
added-field ion interaction 74.456340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91309E+00 rms(broyden)= 0.91307E+00
rms(prec ) = 0.95793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
1.8500 1.1779 0.9262 0.6810 0.6810 0.7023 0.4021 0.4021 0.1422 0.2461
0.2134 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.07603705
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408343.34582899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.47650696
PAW double counting = 65827.47018780 -64208.36785838
entropy T*S EENTRO = 0.00035252
eigenvalues EBANDS = -2686.01093883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.83851290 eV
energy without entropy = -383.83886543 energy(sigma->0) = -383.83863041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) :-0.2428269E+01 (-0.6982052E-01)
number of electron 674.0000008 magnetization 44.7276100
augmentation part 200.8212688 magnetization 30.5330416
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.067195 electrons x Angstroem
Tr[quadrupol] -14282.812584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033319 eV
added-field ion interaction 81.541533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66886E+00 rms(broyden)= 0.66885E+00
rms(prec ) = 0.68238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
1.8014 1.8014 1.0873 0.6783 0.6783 0.7079 0.4686 0.4686 0.3290 0.1422
0.2493 0.2090 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.16059748
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408351.13425862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.83589051
PAW double counting = 65809.22624255 -64189.28707707
entropy T*S EENTRO = -0.00451389
eigenvalues EBANDS = -2686.92669161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.26678169 eV
energy without entropy = -386.26226780 energy(sigma->0) = -386.26527706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.4140181E+01 (-0.8740922E-01)
number of electron 674.0000008 magnetization 42.1233717
augmentation part 200.7646926 magnetization 28.8587093
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.984198 electrons x Angstroem
Tr[quadrupol] -14281.759684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028338 eV
added-field ion interaction 72.263454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83068E+00 rms(broyden)= 0.83067E+00
rms(prec ) = 0.94394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
1.9861 1.9861 1.1237 0.7636 0.7636 0.5428 0.5428 0.5475 0.3782 0.3185
0.1422 0.2483 0.2079 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.88749952
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408349.61188047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.12493709
PAW double counting = 65852.43103735 -64232.25160413
entropy T*S EENTRO = -0.00766985
eigenvalues EBANDS = -2680.84231114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.40696266 eV
energy without entropy = -390.39929281 energy(sigma->0) = -390.40440604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11322
total energy-change (2. order) :-0.2467298E+01 (-0.6878755E-01)
number of electron 674.0000008 magnetization 39.3953680
augmentation part 200.6888817 magnetization 26.8852550
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.903470 electrons x Angstroem
Tr[quadrupol] -14281.680132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023880 eV
added-field ion interaction 63.640529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94016E+00 rms(broyden)= 0.94015E+00
rms(prec ) = 0.11419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
2.2612 2.0505 1.0469 0.8595 0.8595 0.5933 0.5933 0.4082 0.3877 0.3877
0.1422 0.2752 0.1892 0.2126 0.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.26903221
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408363.86536488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.85633384
PAW double counting = 65883.80972264 -64263.44066107
entropy T*S EENTRO = -0.00835227
eigenvalues EBANDS = -2659.35800016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.87426073 eV
energy without entropy = -392.86590846 energy(sigma->0) = -392.87147664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11595
total energy-change (2. order) :-0.2241476E+01 (-0.7214705E-01)
number of electron 674.0000008 magnetization 35.1362947
augmentation part 200.5816506 magnetization 23.3804349
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.805827 electrons x Angstroem
Tr[quadrupol] -14282.214281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018997 eV
added-field ion interaction 49.549672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95496E+00 rms(broyden)= 0.95496E+00
rms(prec ) = 0.12065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
2.8771 2.2088 1.0864 1.0864 0.9145 0.6048 0.6048 0.5115 0.4534 0.4534
0.3266 0.1422 0.2477 0.1903 0.2132 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.18305776
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408393.06323366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.71873260
PAW double counting = 65885.01154866 -64264.26510403
entropy T*S EENTRO = -0.00793733
eigenvalues EBANDS = -2617.55582988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.11573691 eV
energy without entropy = -395.10779958 energy(sigma->0) = -395.11309114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12581
total energy-change (2. order) :-0.3313306E+01 (-0.1514082E+00)
number of electron 674.0000008 magnetization 25.4346938
augmentation part 200.3576112 magnetization 15.1852265
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.584611 electrons x Angstroem
Tr[quadrupol] -14284.389682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009999 eV
added-field ion interaction 25.481693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85613E+00 rms(broyden)= 0.85612E+00
rms(prec ) = 0.10943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9736
6.4008 2.2368 1.3037 1.3037 0.8468 0.6438 0.6438 0.5655 0.4736 0.4736
0.3741 0.1422 0.3035 0.2447 0.2080 0.1898 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.12407791
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408458.11853066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.67652965
PAW double counting = 65829.57368527 -64207.95092020
entropy T*S EENTRO = -0.02354577
eigenvalues EBANDS = -2530.57336850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.42904335 eV
energy without entropy = -398.40549758 energy(sigma->0) = -398.42119476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14231
total energy-change (2. order) :-0.6078184E+01 (-0.4795573E+00)
number of electron 674.0000008 magnetization 22.1776961
augmentation part 199.9775167 magnetization 15.9438138
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.007261 electrons x Angstroem
Tr[quadrupol] -14291.356505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.338138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71543E+00 rms(broyden)= 0.71539E+00
rms(prec ) = 0.86770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
7.7246 2.2558 1.3345 1.3345 0.7839 0.6445 0.6445 0.5365 0.4809 0.4809
0.4068 0.3132 0.1422 0.2485 0.2431 0.2102 0.1902 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99052006
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408599.01778112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.42838774
PAW double counting = 65668.10049980 -64044.79382685
entropy T*S EENTRO = -0.01776776
eigenvalues EBANDS = -2368.06028845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.50722762 eV
energy without entropy = -404.48945986 energy(sigma->0) = -404.50130504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11640
total energy-change (2. order) :-0.1900666E+01 (-0.4932386E-01)
number of electron 674.0000008 magnetization 21.5188084
augmentation part 199.8810791 magnetization 16.5285506
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.220994 electrons x Angstroem
Tr[quadrupol] -14293.926091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001429 eV
added-field ion interaction -6.335765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64878E+00 rms(broyden)= 0.64877E+00
rms(prec ) = 0.77226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9689
7.8568 2.2613 1.3407 1.3407 0.7627 0.6440 0.6440 0.5510 0.4805 0.4805
0.3879 0.3062 0.1422 0.2437 0.2058 0.1892 0.1968 0.1872 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.31518903
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408642.37395404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.88797046
PAW double counting = 65623.10927332 -63999.50515121
entropy T*S EENTRO = -0.01360429
eigenvalues EBANDS = -2318.69064610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.40789388 eV
energy without entropy = -406.39428958 energy(sigma->0) = -406.40335911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.3330652E+00 (-0.4402658E-02)
number of electron 674.0000008 magnetization 20.7058582
augmentation part 199.8713634 magnetization 15.9930899
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.267164 electrons x Angstroem
Tr[quadrupol] -14294.454536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002088 eV
added-field ion interaction -4.470954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62960E+00 rms(broyden)= 0.62960E+00
rms(prec ) = 0.74213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9549
8.0330 2.2711 1.3514 1.3514 0.6442 0.6442 0.7284 0.5975 0.4743 0.4743
0.3330 0.3330 0.3764 0.3040 0.1422 0.2438 0.2056 0.2056 0.1909 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17934109
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408650.55611684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.60039753
PAW double counting = 65612.16075374 -63988.53115941
entropy T*S EENTRO = -0.01416996
eigenvalues EBANDS = -2312.44303416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.74095906 eV
energy without entropy = -406.72678910 energy(sigma->0) = -406.73623574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10722
total energy-change (2. order) :-0.2833649E+00 (-0.3871169E-02)
number of electron 674.0000008 magnetization 18.7151335
augmentation part 199.8595316 magnetization 14.3849355
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.302241 electrons x Angstroem
Tr[quadrupol] -14295.205156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002672 eV
added-field ion interaction -3.254407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61822E+00 rms(broyden)= 0.61822E+00
rms(prec ) = 0.71034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9586
8.2968 2.2824 1.3661 1.3661 0.5809 0.5809 0.6469 0.6469 0.6739 0.6739
0.4680 0.4680 0.3806 0.3083 0.1422 0.2452 0.2452 0.2095 0.1901 0.1956
0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39530353
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408659.55826045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.34578841
PAW double counting = 65593.97198174 -63970.31133634
entropy T*S EENTRO = -0.01499836
eigenvalues EBANDS = -2304.71583148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.02432399 eV
energy without entropy = -407.00932563 energy(sigma->0) = -407.01932453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11831
total energy-change (2. order) :-0.6326956E+00 (-0.9187735E-02)
number of electron 674.0000008 magnetization 16.1765062
augmentation part 199.8498526 magnetization 12.6900379
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.383404 electrons x Angstroem
Tr[quadrupol] -14296.582701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004300 eV
added-field ion interaction -4.128341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60333E+00 rms(broyden)= 0.60333E+00
rms(prec ) = 0.67758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9927
8.8194 2.2823 1.3810 1.3810 0.9625 0.9625 0.6488 0.6488 0.6720 0.6720
0.4633 0.4633 0.4162 0.1422 0.3065 0.3065 0.3011 0.2441 0.2081 0.1898
0.1961 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51974158
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408675.87824009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.76879849
PAW double counting = 65553.19364640 -63929.50427297
entropy T*S EENTRO = -0.01353536
eigenvalues EBANDS = -2287.60618661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65701960 eV
energy without entropy = -407.64348424 energy(sigma->0) = -407.65250781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12107
total energy-change (2. order) :-0.7013808E+00 (-0.1103586E-01)
number of electron 674.0000008 magnetization 13.5720095
augmentation part 199.8525384 magnetization 11.0187335
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.403310 electrons x Angstroem
Tr[quadrupol] -14297.058586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004759 eV
added-field ion interaction -24.799207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57815E+00 rms(broyden)= 0.57815E+00
rms(prec ) = 0.64527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0534
9.6601 2.2406 1.4861 1.4861 1.3728 1.3728 0.6495 0.6495 0.6647 0.6109
0.6109 0.4548 0.4548 0.4422 0.3695 0.1422 0.3018 0.2516 0.2443 0.2085
0.1899 0.1958 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.84841806
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408687.68342925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.09196910
PAW double counting = 65527.73546232 -63904.16618242
entropy T*S EENTRO = -0.00524205
eigenvalues EBANDS = -2255.04242513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.35840040 eV
energy without entropy = -408.35315836 energy(sigma->0) = -408.35665305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11892
total energy-change (2. order) :-0.5215368E+00 (-0.9084070E-02)
number of electron 674.0000008 magnetization 10.8823766
augmentation part 199.8694646 magnetization 8.9569295
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.428144 electrons x Angstroem
Tr[quadrupol] -14297.026580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005363 eV
added-field ion interaction -36.545631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57241E+00 rms(broyden)= 0.57241E+00
rms(prec ) = 0.68241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
10.7133 2.1983 1.8566 1.8566 1.3489 1.3489 0.6536 0.6536 0.7381 0.6610
0.6610 0.4649 0.4649 0.4769 0.3782 0.1422 0.3043 0.2698 0.2471 0.2441
0.2084 0.1899 0.1959 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.10138952
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408687.62528842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.58054882
PAW double counting = 65539.30007683 -63916.13746307
entropy T*S EENTRO = 0.00873044
eigenvalues EBANDS = -2242.97096032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87993725 eV
energy without entropy = -408.88866768 energy(sigma->0) = -408.88284739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12144
total energy-change (2. order) :-0.1547499E+00 (-0.9070845E-02)
number of electron 674.0000008 magnetization 8.5749263
augmentation part 199.9197571 magnetization 6.9961784
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.462903 electrons x Angstroem
Tr[quadrupol] -14297.386445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006269 eV
added-field ion interaction -43.656002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53310E+00 rms(broyden)= 0.53310E+00
rms(prec ) = 0.66271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
12.2550 2.1640 2.0973 2.0973 1.3347 1.3347 0.7496 0.7496 0.6567 0.6567
0.7481 0.5235 0.4660 0.4660 0.4454 0.3444 0.3024 0.1422 0.2585 0.2439
0.2084 0.1958 0.1896 0.1904 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.99011196
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408682.01231192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.29605394
PAW double counting = 65547.86357323 -63925.22750609
entropy T*S EENTRO = 0.01877114
eigenvalues EBANDS = -2240.82640838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03468718 eV
energy without entropy = -409.05345832 energy(sigma->0) = -409.04094422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12585
total energy-change (2. order) : 0.5115390E-01 (-0.1140624E-01)
number of electron 674.0000008 magnetization 6.0704829
augmentation part 200.0106937 magnetization 4.8434260
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.425836 electrons x Angstroem
Tr[quadrupol] -14298.195143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005305 eV
added-field ion interaction -41.430775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34105E+00 rms(broyden)= 0.34104E+00
rms(prec ) = 0.37819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
15.8975 2.3248 2.3248 2.0879 1.3837 1.3837 0.8708 0.8708 0.6557 0.6557
0.7097 0.7097 0.4608 0.4608 0.4839 0.3752 0.3199 0.3021 0.1422 0.2506
0.2448 0.2084 0.1899 0.1959 0.1684 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.21630286
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408667.46078216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90273058
PAW double counting = 65537.86434227 -63915.87655542
entropy T*S EENTRO = 0.01142670
eigenvalues EBANDS = -2256.50402707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98353327 eV
energy without entropy = -408.99495997 energy(sigma->0) = -408.98734217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12688
total energy-change (2. order) :-0.4305561E+00 (-0.1151286E-01)
number of electron 674.0000008 magnetization 4.1703410
augmentation part 200.1331107 magnetization 3.3149899
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.403316 electrons x Angstroem
Tr[quadrupol] -14299.107119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004759 eV
added-field ion interaction -38.036374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27176E+00 rms(broyden)= 0.27175E+00
rms(prec ) = 0.29963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
18.0241 2.4633 2.4633 2.0074 1.3998 1.3998 0.9352 0.9352 0.6582 0.6582
0.7011 0.7011 0.4633 0.4633 0.5043 0.4399 0.3695 0.1422 0.3113 0.2983
0.2509 0.2441 0.2084 0.1899 0.1958 0.1706 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.61125035
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408647.65690086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.04942723
PAW double counting = 65526.77839740 -63905.61280330
entropy T*S EENTRO = 0.00491671
eigenvalues EBANDS = -2278.45140589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.41408941 eV
energy without entropy = -409.41900612 energy(sigma->0) = -409.41572832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10941
total energy-change (2. order) : 0.6234669E-01 (-0.3988355E-02)
number of electron 674.0000008 magnetization 3.1034871
augmentation part 200.1849036 magnetization 2.6129754
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.454338 electrons x Angstroem
Tr[quadrupol] -14299.330227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006039 eV
added-field ion interaction -40.137078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18740E+00 rms(broyden)= 0.18740E+00
rms(prec ) = 0.19769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
19.6766 2.4865 2.4865 2.0209 1.4590 1.4590 1.0507 1.0507 0.7709 0.7709
0.6556 0.6556 0.6214 0.4662 0.4662 0.4575 0.4142 0.3307 0.3083 0.1422
0.2798 0.2479 0.2435 0.2084 0.1899 0.1958 0.1704 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.50926613
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408631.70502861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.86110289
PAW double counting = 65546.63258824 -63926.06714395
entropy T*S EENTRO = 0.00167150
eigenvalues EBANDS = -2291.44722789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35174273 eV
energy without entropy = -409.35341423 energy(sigma->0) = -409.35229990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) :-0.6835465E+00 (-0.3517118E-02)
number of electron 674.0000008 magnetization 2.6309201
augmentation part 200.2071607 magnetization 2.3455281
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.488734 electrons x Angstroem
Tr[quadrupol] -14299.525789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006988 eV
added-field ion interaction -40.259300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20967E+00 rms(broyden)= 0.20967E+00
rms(prec ) = 0.22680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
20.5075 2.5440 2.5440 2.0294 1.4343 1.4343 1.2258 1.2258 0.7697 0.7697
0.6549 0.6549 0.6620 0.4667 0.4667 0.4551 0.4551 0.3465 0.1422 0.3102
0.2923 0.2503 0.2439 0.1899 0.1958 0.2083 0.2095 0.1703 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.38609528
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408622.30595726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12123007
PAW double counting = 65543.16396367 -63922.73429889
entropy T*S EENTRO = 0.00143669
eigenvalues EBANDS = -2300.53078776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03528924 eV
energy without entropy = -410.03672593 energy(sigma->0) = -410.03576814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11005
total energy-change (2. order) :-0.2689438E+00 (-0.2858876E-02)
number of electron 674.0000008 magnetization 2.6496044
augmentation part 200.2263013 magnetization 2.4401902
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.480272 electrons x Angstroem
Tr[quadrupol] -14299.439222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006748 eV
added-field ion interaction -38.129240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16640E+00 rms(broyden)= 0.16640E+00
rms(prec ) = 0.18845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
20.9292 2.6667 2.6667 1.9507 1.5534 1.5534 1.2783 1.2783 0.7629 0.7629
0.6548 0.6548 0.6369 0.6369 0.4628 0.4628 0.4864 0.3842 0.3333 0.3073
0.1422 0.2819 0.2488 0.2441 0.2084 0.1899 0.1958 0.1680 0.1705 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.51639525
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408609.84310589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79401287
PAW double counting = 65540.10140019 -63919.75918974
entropy T*S EENTRO = 0.00119945
eigenvalues EBANDS = -2314.97797410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30423302 eV
energy without entropy = -410.30543246 energy(sigma->0) = -410.30463283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10969
total energy-change (2. order) :-0.2147265E+00 (-0.2240543E-02)
number of electron 674.0000008 magnetization 2.6568670
augmentation part 200.2446206 magnetization 2.4152514
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.433974 electrons x Angstroem
Tr[quadrupol] -14298.802406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005510 eV
added-field ion interaction -34.453619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14985E+00 rms(broyden)= 0.14985E+00
rms(prec ) = 0.17614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
21.2036 2.7075 2.7075 1.7657 1.7657 1.6755 1.3177 1.3177 0.7578 0.7578
0.6557 0.6557 0.7367 0.7367 0.4639 0.4639 0.4811 0.4049 0.3515 0.3064
0.3064 0.1422 0.2716 0.2482 0.2438 0.2084 0.1958 0.1899 0.1675 0.1700
0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.19325409
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408589.90881621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51272204
PAW double counting = 65550.64195788 -63930.46960616
entropy T*S EENTRO = 0.00170712
eigenvalues EBANDS = -2338.35320718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51895947 eV
energy without entropy = -410.52066659 energy(sigma->0) = -410.51952851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11278
total energy-change (2. order) :-0.1894869E+00 (-0.2112727E-02)
number of electron 674.0000008 magnetization 2.4918596
augmentation part 200.2810156 magnetization 2.2028856
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.362491 electrons x Angstroem
Tr[quadrupol] -14297.697971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003844 eV
added-field ion interaction -27.697006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11321E+00 rms(broyden)= 0.11321E+00
rms(prec ) = 0.12694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
21.5383 2.6715 2.6715 1.8663 1.8663 1.7017 1.3769 1.3769 0.8413 0.8413
0.6563 0.6563 0.7427 0.7427 0.5364 0.4658 0.4658 0.4333 0.4333 0.3373
0.3142 0.1422 0.2918 0.2559 0.2444 0.2444 0.2084 0.1899 0.1958 0.1679
0.1695 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.95153350
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408556.44692739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18469949
PAW double counting = 65565.65133461 -63945.77301084
entropy T*S EENTRO = 0.00128678
eigenvalues EBANDS = -2378.14039151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.70844641 eV
energy without entropy = -410.70973319 energy(sigma->0) = -410.70887533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10970
total energy-change (2. order) :-0.1023635E+00 (-0.1209528E-02)
number of electron 674.0000008 magnetization 2.2405787
augmentation part 200.3142008 magnetization 1.9549476
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.292527 electrons x Angstroem
Tr[quadrupol] -14296.645101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002503 eV
added-field ion interaction -21.478427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91479E-01 rms(broyden)= 0.91476E-01
rms(prec ) = 0.99895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
21.8131 2.6310 2.6310 2.0204 1.7543 1.7543 1.4530 1.4530 0.9367 0.9367
0.7379 0.7379 0.6561 0.6561 0.5572 0.4659 0.4659 0.4570 0.4570 0.3525
0.3446 0.3058 0.1422 0.2875 0.2491 0.2463 0.2426 0.2084 0.1899 0.1958
0.1698 0.1679 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.17145273
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408524.43918695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94627284
PAW double counting = 65564.88691999 -63945.17940119
entropy T*S EENTRO = 0.00090491
eigenvalues EBANDS = -2416.06080118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81080988 eV
energy without entropy = -410.81171479 energy(sigma->0) = -410.81111151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.7231611E-01 (-0.6858954E-03)
number of electron 674.0000008 magnetization 1.9194910
augmentation part 200.3411397 magnetization 1.6628486
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.229137 electrons x Angstroem
Tr[quadrupol] -14295.728097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001536 eV
added-field ion interaction -16.140461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77338E-01 rms(broyden)= 0.77336E-01
rms(prec ) = 0.87167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
22.0742 2.5966 2.5966 2.3909 1.6690 1.6690 1.5162 1.5162 1.0767 1.0767
0.6556 0.6556 0.7424 0.7424 0.6914 0.6914 0.4645 0.4645 0.4411 0.4350
0.3493 0.3079 0.3079 0.1422 0.2778 0.2491 0.2441 0.2382 0.2084 0.1958
0.1899 0.1698 0.1679 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.51038661
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408497.21549968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76289683
PAW double counting = 65556.23136652 -63936.59455704
entropy T*S EENTRO = 0.00103192
eigenvalues EBANDS = -2448.44178011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.88312599 eV
energy without entropy = -410.88415791 energy(sigma->0) = -410.88346996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12002
total energy-change (2. order) :-0.7849131E-01 (-0.1520200E-02)
number of electron 674.0000008 magnetization 1.5041005
augmentation part 200.3749755 magnetization 1.2803541
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.120051 electrons x Angstroem
Tr[quadrupol] -14294.122043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction -7.740005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68339E-01 rms(broyden)= 0.68334E-01
rms(prec ) = 0.79303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
22.2128 3.4609 2.4135 2.4135 1.9307 1.9307 1.2599 1.2599 1.1490 1.1490
1.0872 0.6557 0.6557 0.7363 0.7363 0.6949 0.4649 0.4649 0.4452 0.4452
0.3945 0.3414 0.3122 0.2983 0.1422 0.2741 0.2487 0.2442 0.2366 0.2084
0.1958 0.1899 0.1698 0.1679 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91195681
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408454.40248107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53491089
PAW double counting = 65550.47310754 -63930.93703068
entropy T*S EENTRO = 0.00052874
eigenvalues EBANDS = -2499.40563849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96161730 eV
energy without entropy = -410.96214604 energy(sigma->0) = -410.96179355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12902
total energy-change (2. order) :-0.1117650E+00 (-0.2762157E-02)
number of electron 674.0000008 magnetization 1.2018131
augmentation part 200.4148935 magnetization 1.0133462
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.041286 electrons x Angstroem
Tr[quadrupol] -14291.588644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 2.292283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63089E-01 rms(broyden)= 0.63080E-01
rms(prec ) = 0.72325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
22.3269 4.2032 2.4162 2.4162 2.0170 2.0170 1.2939 1.2939 1.2801 1.0993
1.0993 0.7453 0.7453 0.6558 0.6558 0.7047 0.4647 0.4647 0.5050 0.4384
0.4384 0.3459 0.3198 0.1422 0.3030 0.2826 0.2586 0.2472 0.2444 0.2359
0.2084 0.1899 0.1958 0.1698 0.1679 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.94461680
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408392.99812161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23229647
PAW double counting = 65550.65712058 -63931.26792249
entropy T*S EENTRO = 0.00046534
eigenvalues EBANDS = -2570.50486637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07338233 eV
energy without entropy = -411.07384767 energy(sigma->0) = -411.07353744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11425
total energy-change (2. order) :-0.9775723E-01 (-0.7532548E-03)
number of electron 674.0000008 magnetization 0.7834364
augmentation part 200.4263613 magnetization 0.6282397
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.108625 electrons x Angstroem
Tr[quadrupol] -14290.281725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction 4.086509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60001E-01 rms(broyden)= 0.59998E-01
rms(prec ) = 0.67741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
22.4924 5.1112 2.5338 2.5338 2.0817 2.0817 1.3249 1.3249 1.3969 1.1038
1.1038 0.7564 0.7564 0.6557 0.6557 0.7526 0.6153 0.4649 0.4649 0.4444
0.4444 0.3748 0.3453 0.3072 0.2992 0.1422 0.2744 0.2488 0.2442 0.2371
0.2084 0.1958 0.1899 0.1679 0.1698 0.1689 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.73854684
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408365.46396892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06199916
PAW double counting = 65550.18111542 -63930.81241845
entropy T*S EENTRO = -0.00020082
eigenvalues EBANDS = -2599.73924175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17113956 eV
energy without entropy = -411.17093874 energy(sigma->0) = -411.17107262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.1149568E+00 (-0.8435494E-03)
number of electron 674.0000008 magnetization 0.5900853
augmentation part 200.4265566 magnetization 0.4874743
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.156036 electrons x Angstroem
Tr[quadrupol] -14288.876267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000712 eV
added-field ion interaction 4.939003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39651E-01 rms(broyden)= 0.39650E-01
rms(prec ) = 0.43106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
22.6030 5.8290 2.6125 2.6125 2.0953 2.0953 1.7104 1.3197 1.3197 1.0992
1.0992 0.7576 0.7576 0.6557 0.6557 0.7193 0.7193 0.5691 0.4651 0.4651
0.4427 0.4427 0.3602 0.3348 0.1422 0.3082 0.2971 0.2724 0.2487 0.2443
0.2366 0.2084 0.1899 0.1958 0.1698 0.1689 0.1679 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.59067423
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408338.36196422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89546927
PAW double counting = 65547.96140515 -63928.52074914
entropy T*S EENTRO = 0.00016283
eigenvalues EBANDS = -2627.71412340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28609632 eV
energy without entropy = -411.28625915 energy(sigma->0) = -411.28615060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10866
total energy-change (2. order) :-0.4769701E-01 (-0.2669005E-03)
number of electron 674.0000008 magnetization 0.4469958
augmentation part 200.4196046 magnetization 0.3696264
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.155555 electrons x Angstroem
Tr[quadrupol] -14288.383688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000708 eV
added-field ion interaction 4.459646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36002E-01 rms(broyden)= 0.36001E-01
rms(prec ) = 0.41751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
22.7019 6.4233 2.8192 2.2772 2.2772 2.0935 2.0935 1.3025 1.3025 1.1197
1.1197 0.7957 0.7957 0.7500 0.7500 0.6557 0.6557 0.6163 0.4651 0.4651
0.4518 0.4518 0.3806 0.3463 0.1422 0.3118 0.3118 0.2921 0.2724 0.2485
0.2443 0.2366 0.2084 0.1899 0.1958 0.1698 0.1689 0.1679 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.11132091
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408331.28056312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85272561
PAW double counting = 65550.24160505 -63930.74534235
entropy T*S EENTRO = 0.00059299
eigenvalues EBANDS = -2634.37716138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.33379333 eV
energy without entropy = -411.33438633 energy(sigma->0) = -411.33399100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11003
total energy-change (2. order) :-0.3171192E-01 (-0.1941970E-03)
number of electron 674.0000008 magnetization 0.3370995
augmentation part 200.4155189 magnetization 0.2786921
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.150155 electrons x Angstroem
Tr[quadrupol] -14288.077797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000660 eV
added-field ion interaction 4.304851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32061E-01 rms(broyden)= 0.32060E-01
rms(prec ) = 0.38715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
22.7737 7.5982 3.0832 2.3576 2.3576 2.0773 2.0773 1.2976 1.2976 1.1792
1.1792 0.8793 0.8793 0.6558 0.6558 0.7424 0.7424 0.6192 0.6192 0.4650
0.4650 0.4609 0.4301 0.3681 0.3400 0.1422 0.3122 0.2968 0.2811 0.2702
0.2486 0.2442 0.2365 0.2084 0.1899 0.1958 0.1698 0.1689 0.1679 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.95657440
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408327.93767704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83465763
PAW double counting = 65555.70442100 -63936.19561977
entropy T*S EENTRO = 0.00059910
eigenvalues EBANDS = -2637.59148952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36550525 eV
energy without entropy = -411.36610435 energy(sigma->0) = -411.36570495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11086
total energy-change (2. order) :-0.4606184E-01 (-0.1351745E-03)
number of electron 674.0000008 magnetization 0.1448172
augmentation part 200.4130839 magnetization 0.1006938
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.153275 electrons x Angstroem
Tr[quadrupol] -14287.729983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000687 eV
added-field ion interaction 4.394296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32045E-01 rms(broyden)= 0.32045E-01
rms(prec ) = 0.39115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
23.0023 8.8841 3.0536 2.6080 2.6080 2.0513 2.0513 1.3131 1.3131 1.2099
1.2099 0.9873 0.9873 0.6558 0.6558 0.7431 0.7431 0.6728 0.6728 0.4650
0.4650 0.4471 0.4471 0.3870 0.3546 0.3308 0.1422 0.3091 0.2972 0.2720
0.2553 0.2482 0.2442 0.2365 0.2084 0.1899 0.1958 0.1698 0.1689 0.1679
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.04599220
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408323.11943068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79033678
PAW double counting = 65563.06453287 -63943.58536756
entropy T*S EENTRO = 0.00055007
eigenvalues EBANDS = -2642.47120972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41156709 eV
energy without entropy = -411.41211716 energy(sigma->0) = -411.41175045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.8215149E-01 (-0.1651910E-03)
number of electron 674.0000008 magnetization -0.0195257
augmentation part 200.4097339 magnetization -0.0318398
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.151846 electrons x Angstroem
Tr[quadrupol] -14287.779580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000675 eV
added-field ion interaction 11.149110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25135E-01 rms(broyden)= 0.25134E-01
rms(prec ) = 0.29911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
23.3244 9.7208 2.9933 2.9933 2.5734 2.0607 2.0607 1.3139 1.3139 1.2605
1.2605 1.0513 1.0513 0.6557 0.6557 0.7488 0.7488 0.7249 0.7249 0.4651
0.4651 0.5235 0.4741 0.4293 0.3765 0.3460 0.1422 0.3123 0.3112 0.2952
0.2720 0.2084 0.1899 0.1958 0.2364 0.2501 0.2441 0.2467 0.1698 0.1689
0.1679 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.80081870
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408320.89082283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71566011
PAW double counting = 65569.41002629 -63949.96084600
entropy T*S EENTRO = 0.00022993
eigenvalues EBANDS = -2651.43181375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.49371858 eV
energy without entropy = -411.49394851 energy(sigma->0) = -411.49379522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.3152158E-01 (-0.6372231E-04)
number of electron 674.0000008 magnetization -0.1288335
augmentation part 200.4046195 magnetization -0.1072030
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.130526 electrons x Angstroem
Tr[quadrupol] -14287.782617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000498 eV
added-field ion interaction 7.247081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22375E-01 rms(broyden)= 0.22374E-01
rms(prec ) = 0.27228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
23.4562 9.9539 3.3023 3.3023 2.3038 2.0894 2.0894 1.3080 1.3080 1.3715
1.3715 1.0775 1.0775 0.6557 0.6557 0.7515 0.7515 0.7656 0.7656 0.4651
0.4651 0.5197 0.5197 0.4245 0.4245 0.3609 0.3428 0.1422 0.3094 0.3031
0.2949 0.2719 0.2084 0.1899 0.1958 0.2493 0.2363 0.2443 0.2434 0.1698
0.1689 0.1679 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.89896592
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408324.92844520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69807700
PAW double counting = 65568.75240891 -63949.29581171
entropy T*S EENTRO = 0.00019943
eigenvalues EBANDS = -2643.51366345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52524016 eV
energy without entropy = -411.52543958 energy(sigma->0) = -411.52530663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) :-0.4290586E-02 (-0.5715471E-04)
number of electron 674.0000008 magnetization -0.1086367
augmentation part 200.3984755 magnetization -0.0620048
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.100090 electrons x Angstroem
Tr[quadrupol] -14288.049308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction 4.661279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16134E-01 rms(broyden)= 0.16133E-01
rms(prec ) = 0.19103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
23.2984 10.1880 3.3776 3.3776 2.3471 2.1021 2.1021 1.4799 1.4799 1.3068
1.3068 1.0688 1.0688 0.6557 0.6557 0.7549 0.7549 0.7385 0.7385 0.6257
0.6257 0.4650 0.4650 0.4542 0.4296 0.3859 0.3433 0.3433 0.1422 0.3038
0.3038 0.2882 0.2716 0.2084 0.1899 0.1958 0.2488 0.2363 0.2448 0.2429
0.1698 0.1689 0.1679 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.31336925
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408332.95322891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72196645
PAW double counting = 65566.63187115 -63947.14530154
entropy T*S EENTRO = 0.00023758
eigenvalues EBANDS = -2632.96147368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52953074 eV
energy without entropy = -411.52976832 energy(sigma->0) = -411.52960993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) :-0.8598512E-02 (-0.3068989E-04)
number of electron 674.0000008 magnetization -0.0548767
augmentation part 200.3951858 magnetization -0.0135026
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.087022 electrons x Angstroem
Tr[quadrupol] -14288.193771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction 3.793053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99299E-02 rms(broyden)= 0.99290E-02
rms(prec ) = 0.10404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
23.3622 9.5598 2.8551 2.3968 2.3968 2.2374 1.3942 1.3942 1.2831 1.2831
1.0034 1.0034 0.8268 0.8268 0.6483 0.6483 0.5677 0.5677 0.5200 0.5200
0.1000 0.4057 0.4057 0.3693 0.3425 0.3159 0.3159 0.1692 0.1692 0.1671
0.1680 0.1950 0.1950 0.2956 0.2816 0.2713 0.2489 0.2362 0.2403 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.44521453
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408337.40088386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73519012
PAW double counting = 65566.13403116 -63946.62700258
entropy T*S EENTRO = 0.00031384
eigenvalues EBANDS = -2627.68802141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53812925 eV
energy without entropy = -411.53844309 energy(sigma->0) = -411.53823387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10887
total energy-change (2. order) : 0.6370957E-02 (-0.2237845E-04)
number of electron 674.0000008 magnetization 0.0216175
augmentation part 200.3914534 magnetization 0.0497878
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.076719 electrons x Angstroem
Tr[quadrupol] -14288.326527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 3.343989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73644E-02 rms(broyden)= 0.73636E-02
rms(prec ) = 0.82060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
23.2550 10.5679 2.6674 2.4211 2.4211 2.2036 2.2036 1.5199 1.5199 1.1994
1.1994 0.8526 0.8526 0.8119 0.7117 0.7117 0.6291 0.5289 0.5289 0.0935
0.4814 0.4423 0.4423 0.3816 0.3616 0.3403 0.1671 0.1694 0.1692 0.1679
0.1950 0.1950 0.3115 0.3115 0.2952 0.2723 0.2723 0.2491 0.2362 0.2402
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.99619999
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408341.23095513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76219761
PAW double counting = 65563.63061074 -63944.07750525
entropy T*S EENTRO = 0.00040547
eigenvalues EBANDS = -2623.47574069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53175830 eV
energy without entropy = -411.53216377 energy(sigma->0) = -411.53189345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11178
total energy-change (2. order) :-0.2125352E-01 (-0.2423140E-04)
number of electron 674.0000008 magnetization 0.0127430
augmentation part 200.3898474 magnetization 0.0187824
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.071469 electrons x Angstroem
Tr[quadrupol] -14288.329706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 2.901924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50240E-02 rms(broyden)= 0.50237E-02
rms(prec ) = 0.66130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
23.2973 10.8683 2.4069 2.4069 2.6427 2.4175 2.4175 1.5086 1.5086 1.2337
1.2337 0.8547 0.8547 0.7205 0.7205 0.7247 0.7247 0.5847 0.5148 0.5148
0.4402 0.4402 0.0935 0.4080 0.3817 0.3560 0.3416 0.1696 0.1691 0.1679
0.1671 0.1950 0.1950 0.3099 0.3099 0.2946 0.2712 0.2712 0.2491 0.2363
0.2406 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.55415793
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408342.29647825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74911383
PAW double counting = 65561.88476288 -63942.31349604
entropy T*S EENTRO = 0.00041341
eigenvalues EBANDS = -2621.99451453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55301181 eV
energy without entropy = -411.55342522 energy(sigma->0) = -411.55314962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8801
total energy-change (2. order) :-0.1193821E-01 (-0.6398438E-05)
number of electron 674.0000008 magnetization 0.0114320
augmentation part 200.3899636 magnetization 0.0169048
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.067268 electrons x Angstroem
Tr[quadrupol] -14288.478652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 5.139771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43072E-02 rms(broyden)= 0.43070E-02
rms(prec ) = 0.55241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
23.2537 11.1142 2.6654 2.6111 2.6111 2.4246 2.4246 1.4612 1.4612 1.2738
1.2738 0.8463 0.8463 0.8685 0.8685 0.6998 0.6998 0.5887 0.5094 0.5094
0.5129 0.5129 0.0935 0.4151 0.3829 0.3571 0.3516 0.1696 0.1691 0.1679
0.1671 0.1949 0.1949 0.3122 0.3122 0.2966 0.2966 0.2705 0.2705 0.2363
0.2407 0.2428 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.79202133
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408343.12963707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73986249
PAW double counting = 65560.68835898 -63941.11303077
entropy T*S EENTRO = 0.00045443
eigenvalues EBANDS = -2623.40600837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56495002 eV
energy without entropy = -411.56540445 energy(sigma->0) = -411.56510150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8519
total energy-change (2. order) :-0.7801588E-02 (-0.5546439E-05)
number of electron 674.0000008 magnetization 0.0259153
augmentation part 200.3903698 magnetization 0.0288609
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.059742 electrons x Angstroem
Tr[quadrupol] -14288.566503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 5.456004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44540E-02 rms(broyden)= 0.44538E-02
rms(prec ) = 0.59940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
23.1348 11.4888 2.7944 2.7388 2.7388 2.4038 2.4038 1.3336 1.3336 1.3721
1.3721 1.1011 1.1011 0.8374 0.8374 0.7001 0.7001 0.6342 0.6342 0.5210
0.5210 0.4258 0.4258 0.0976 0.4073 0.3830 0.3608 0.3428 0.1693 0.1693
0.1671 0.1679 0.1950 0.1950 0.3110 0.3110 0.2948 0.2753 0.2713 0.2542
0.2483 0.2363 0.2407 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.10828274
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408344.46741229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73604900
PAW double counting = 65559.91281121 -63940.33574639
entropy T*S EENTRO = 0.00046969
eigenvalues EBANDS = -2622.39023453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57275161 eV
energy without entropy = -411.57322130 energy(sigma->0) = -411.57290818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7700
total energy-change (2. order) :-0.2941337E-02 (-0.2833386E-05)
number of electron 674.0000008 magnetization -0.0098617
augmentation part 200.3903046 magnetization -0.0119716
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.054719 electrons x Angstroem
Tr[quadrupol] -14288.612956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 5.323753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40707E-02 rms(broyden)= 0.40705E-02
rms(prec ) = 0.57196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
19.5129 10.2279 2.1788 2.1788 2.7413 2.3469 2.3469 1.5284 1.1466 1.1466
1.0203 0.7795 0.7795 0.7741 0.7741 0.7502 0.5434 0.5434 0.4751 0.1053
0.4201 0.4201 0.3804 0.3735 0.3443 0.1671 0.1677 0.1694 0.1694 0.1956
0.3225 0.3116 0.2974 0.2218 0.2759 0.2713 0.2486 0.2486 0.2366 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.97604843
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408345.56497533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73619561
PAW double counting = 65560.41633019 -63940.84239717
entropy T*S EENTRO = 0.00045657
eigenvalues EBANDS = -2621.16038020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57569295 eV
energy without entropy = -411.57614952 energy(sigma->0) = -411.57584514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6785
total energy-change (2. order) :-0.1432493E-02 (-0.1720614E-05)
number of electron 674.0000008 magnetization 0.0009373
augmentation part 200.3905439 magnetization 0.0061496
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.050872 electrons x Angstroem
Tr[quadrupol] -14288.665486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 5.101285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17657E-02 rms(broyden)= 0.17651E-02
rms(prec ) = 0.19572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
19.9608 10.7094 2.8353 2.2131 2.2131 2.3460 2.3460 1.6479 1.2017 1.2017
0.8342 0.8342 0.8571 0.8571 0.7872 0.6711 0.6711 0.5455 0.5455 0.0868
0.4750 0.4082 0.4082 0.3824 0.3641 0.3347 0.1956 0.1670 0.1678 0.1696
0.1692 0.2194 0.3115 0.3100 0.2945 0.2736 0.2719 0.2365 0.2493 0.2421
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.75359229
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408346.50197734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73305808
PAW double counting = 65561.01882024 -63941.45602176
entropy T*S EENTRO = 0.00042450
eigenvalues EBANDS = -2619.98805041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57712544 eV
energy without entropy = -411.57754994 energy(sigma->0) = -411.57726694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6761
total energy-change (2. order) :-0.8453748E-03 (-0.1177122E-05)
number of electron 674.0000008 magnetization 0.0040620
augmentation part 200.3902346 magnetization 0.0065231
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.047437 electrons x Angstroem
Tr[quadrupol] -14288.692604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 4.756785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11195E-02 rms(broyden)= 0.11190E-02
rms(prec ) = 0.13373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
19.9756 10.9105 2.8973 2.2238 2.2238 2.3167 2.3167 1.7628 1.2231 1.2231
0.8577 0.8577 0.9192 0.9192 0.7842 0.7842 0.7669 0.5521 0.5521 0.0849
0.4780 0.4161 0.4161 0.4107 0.3784 0.3510 0.3356 0.3140 0.3073 0.2933
0.1956 0.2216 0.2743 0.2707 0.2367 0.2492 0.2451 0.2418 0.1670 0.1678
0.1696 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40910188
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408347.41231323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73468843
PAW double counting = 65561.40941405 -63941.84751178
entropy T*S EENTRO = 0.00041580
eigenvalues EBANDS = -2618.73479492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57797082 eV
energy without entropy = -411.57838662 energy(sigma->0) = -411.57810942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6725
total energy-change (2. order) :-0.5477002E-03 (-0.1018359E-05)
number of electron 674.0000008 magnetization -0.0018430
augmentation part 200.3900813 magnetization -0.0004155
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.044191 electrons x Angstroem
Tr[quadrupol] -14288.723861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 4.431342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76569E-03 rms(broyden)= 0.76508E-03
rms(prec ) = 0.88343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
20.0148 11.0097 3.0412 2.2203 2.2203 2.3227 2.1098 2.1098 1.3537 1.2277
1.2277 0.8321 0.8321 0.8396 0.8396 0.8041 0.8041 0.6259 0.5246 0.5246
0.0888 0.4758 0.4107 0.4107 0.3787 0.3673 0.3406 0.1956 0.1670 0.1678
0.1696 0.1692 0.3217 0.3135 0.2206 0.3007 0.2853 0.2736 0.2709 0.2367
0.2493 0.2418 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08366850
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408348.33195410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73624089
PAW double counting = 65561.74045105 -63942.18002316
entropy T*S EENTRO = 0.00041348
eigenvalues EBANDS = -2617.49034414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57851852 eV
energy without entropy = -411.57893200 energy(sigma->0) = -411.57865634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6089
total energy-change (2. order) :-0.4134677E-03 (-0.6211727E-06)
number of electron 674.0000008 magnetization -0.0019763
augmentation part 200.3900932 magnetization 0.0003047
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.042163 electrons x Angstroem
Tr[quadrupol] -14288.736867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 4.102196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72317E-03 rms(broyden)= 0.72255E-03
rms(prec ) = 0.81147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
20.0154 11.0788 3.1086 2.2143 2.2143 2.3414 2.1447 2.1447 1.5336 1.2418
1.2418 0.8345 0.8345 0.8802 0.8802 0.7800 0.7800 0.6855 0.5432 0.5432
0.0935 0.4818 0.4599 0.4088 0.3893 0.3773 0.3549 0.1956 0.1670 0.1678
0.1696 0.1692 0.3368 0.2199 0.3158 0.3071 0.2948 0.2807 0.2732 0.2700
0.2367 0.2492 0.2418 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.75452759
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408348.88324228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73657005
PAW double counting = 65561.75200185 -63942.19257101
entropy T*S EENTRO = 0.00040911
eigenvalues EBANDS = -2616.60965627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57893199 eV
energy without entropy = -411.57934110 energy(sigma->0) = -411.57906836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4439
total energy-change (2. order) :-0.2115629E-03 (-0.2609976E-06)
number of electron 674.0000008 magnetization 0.0036183
augmentation part 200.3900688 magnetization 0.0055763
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.041455 electrons x Angstroem
Tr[quadrupol] -14288.737314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.909613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59883E-03 rms(broyden)= 0.59810E-03
rms(prec ) = 0.70343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
12.7379 9.0351 2.8436 2.0174 2.0174 2.3210 2.3210 1.9103 1.3490 1.3490
1.0962 1.0962 0.7623 0.7623 0.7544 0.6055 0.6055 0.5310 0.1059 0.4377
0.4377 0.4101 0.3743 0.1699 0.1690 0.1670 0.1675 0.2059 0.3541 0.3367
0.3367 0.3136 0.3010 0.2819 0.2739 0.2710 0.2508 0.2349 0.2439 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.56194603
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408349.09369391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73657501
PAW double counting = 65561.64753034 -63942.08801735
entropy T*S EENTRO = 0.00040855
eigenvalues EBANDS = -2616.20692118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57914355 eV
energy without entropy = -411.57955209 energy(sigma->0) = -411.57927973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4566
total energy-change (2. order) :-0.1517925E-03 (-0.1575049E-06)
number of electron 674.0000008 magnetization 0.0000016
augmentation part 200.3899376 magnetization 0.0004096
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.041191 electrons x Angstroem
Tr[quadrupol] -14288.734081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.761758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49238E-03 rms(broyden)= 0.49150E-03
rms(prec ) = 0.59465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
12.8577 8.9076 3.2795 1.9815 1.9815 2.3776 2.3776 1.9618 1.5634 1.3550
1.1545 1.1545 0.7618 0.7618 0.7531 0.6105 0.6105 0.5304 0.1104 0.4476
0.4357 0.4357 0.4130 0.1704 0.1688 0.1676 0.1669 0.2036 0.3658 0.3555
0.3406 0.3162 0.3013 0.3013 0.2353 0.2506 0.2438 0.2405 0.2775 0.2711
0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.41409149
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408349.23074018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73674718
PAW double counting = 65561.57026641 -63942.01028415
entropy T*S EENTRO = 0.00040803
eigenvalues EBANDS = -2615.92281308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57929534 eV
energy without entropy = -411.57970337 energy(sigma->0) = -411.57943135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4313
total energy-change (2. order) :-0.1553086E-03 (-0.1637853E-06)
number of electron 674.0000008 magnetization -0.0014418
augmentation part 200.3900002 magnetization -0.0004750
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.040306 electrons x Angstroem
Tr[quadrupol] -14288.736200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 3.560729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54811E-03 rms(broyden)= 0.54731E-03
rms(prec ) = 0.69595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
12.8930 9.0591 3.9154 2.0624 2.0624 2.4694 2.0014 2.0014 1.9739 1.2894
1.2397 1.2397 0.7463 0.7463 0.7840 0.7552 0.6156 0.6156 0.5296 0.1082
0.4376 0.4376 0.4324 0.3837 0.1705 0.1688 0.1675 0.1669 0.1944 0.2060
0.3564 0.3492 0.3358 0.3149 0.3017 0.2793 0.2735 0.2709 0.2359 0.2507
0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.21306457
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408349.45974082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73671064
PAW double counting = 65561.38024150 -63941.82015621
entropy T*S EENTRO = 0.00041418
eigenvalues EBANDS = -2615.49301346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57945065 eV
energy without entropy = -411.57986483 energy(sigma->0) = -411.57958871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3883
total energy-change (2. order) :-0.1214956E-03 (-0.1139057E-06)
number of electron 674.0000008 magnetization -0.0016322
augmentation part 200.3900155 magnetization -0.0004699
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.039502 electrons x Angstroem
Tr[quadrupol] -14288.738879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 3.371815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41914E-03 rms(broyden)= 0.41811E-03
rms(prec ) = 0.53515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
12.9488 9.2542 5.1107 2.4734 2.0244 2.0244 2.1134 1.9994 1.9470 1.2617
1.2617 1.2471 0.9231 0.7671 0.7671 0.7513 0.6532 0.6532 0.5254 0.4998
0.1171 0.4463 0.3916 0.3916 0.3959 0.3607 0.3504 0.3376 0.1850 0.1669
0.1673 0.1703 0.1691 0.2052 0.3149 0.3017 0.2792 0.2734 0.2701 0.2358
0.2508 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.02415282
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408349.69759795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73687768
PAW double counting = 65561.26796754 -63941.70816189
entropy T*S EENTRO = 0.00041362
eigenvalues EBANDS = -2615.06625293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57957214 eV
energy without entropy = -411.57998577 energy(sigma->0) = -411.57971002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) :-0.7891024E-04 (-0.8741478E-07)
number of electron 674.0000008 magnetization 0.0004335
augmentation part 200.3900348 magnetization 0.0014135
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.038958 electrons x Angstroem
Tr[quadrupol] -14288.739419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 3.209147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34077E-03 rms(broyden)= 0.33950E-03
rms(prec ) = 0.43030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
12.9562 9.5781 5.3610 2.5931 1.9809 1.9809 2.2790 1.9535 1.9417 1.6154
1.3416 1.1060 1.1060 0.7730 0.7730 0.7720 0.7461 0.5970 0.5970 0.5261
0.1228 0.4448 0.4243 0.4243 0.4021 0.1800 0.1705 0.1691 0.1673 0.1669
0.2050 0.3740 0.3427 0.3427 0.3497 0.3015 0.3149 0.2356 0.2505 0.2439
0.2439 0.2705 0.2736 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86148542
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408349.87801948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73693696
PAW double counting = 65561.21031881 -63941.65081383
entropy T*S EENTRO = 0.00041365
eigenvalues EBANDS = -2614.72300155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57965105 eV
energy without entropy = -411.58006471 energy(sigma->0) = -411.57978894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3148
total energy-change (2. order) :-0.6029975E-04 (-0.3789232E-07)
number of electron 674.0000008 magnetization 0.0007281
augmentation part 200.3900048 magnetization 0.0010607
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.038578 electrons x Angstroem
Tr[quadrupol] -14288.744052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 3.177873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18647E-03 rms(broyden)= 0.18413E-03
rms(prec ) = 0.23602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
11.6065 5.6277 2.9287 2.2051 2.2051 2.5467 1.9513 1.8140 1.8140 1.2682
1.1193 1.1193 0.8041 0.7541 0.7541 0.7514 0.5393 0.5393 0.5606 0.5406
0.1079 0.4527 0.3999 0.1687 0.1687 0.1669 0.1880 0.2025 0.3635 0.3422
0.3422 0.3274 0.3187 0.2334 0.2435 0.2458 0.2903 0.2674 0.2748 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83021238
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408350.01447874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73708392
PAW double counting = 65561.22338071 -63941.66403078
entropy T*S EENTRO = 0.00041166
eigenvalues EBANDS = -2614.55531947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57971135 eV
energy without entropy = -411.58012302 energy(sigma->0) = -411.57984858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2983
total energy-change (2. order) :-0.5703904E-04 (-0.2924150E-07)
number of electron 674.0000008 magnetization -0.0003086
augmentation part 200.3899918 magnetization -0.0001483
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.038317 electrons x Angstroem
Tr[quadrupol] -14288.747056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 3.156346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11729E-03 rms(broyden)= 0.11354E-03
rms(prec ) = 0.13042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
11.6193 5.6754 3.0937 2.2478 2.2478 2.5574 1.9772 1.8201 1.8201 1.3002
1.3002 1.1798 0.8214 0.7717 0.7717 0.7719 0.6040 0.5475 0.5475 0.5414
0.4868 0.1110 0.4442 0.3950 0.1687 0.1687 0.1669 0.1865 0.2044 0.3625
0.3458 0.3458 0.3186 0.3129 0.2335 0.2435 0.2456 0.2896 0.2674 0.2796
0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80868664
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408350.10358366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73719679
PAW double counting = 65561.24633064 -63941.68704170
entropy T*S EENTRO = 0.00041173
eigenvalues EBANDS = -2614.44479779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57976839 eV
energy without entropy = -411.58018013 energy(sigma->0) = -411.57990564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3041
total energy-change (2. order) :-0.5086530E-04 (-0.3388990E-07)
number of electron 674.0000008 magnetization -0.0004917
augmentation part 200.3899996 magnetization -0.0001410
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.038211 electrons x Angstroem
Tr[quadrupol] -14288.748085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 3.147582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10693E-03 rms(broyden)= 0.10281E-03
rms(prec ) = 0.11120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
11.6194 5.7672 3.2934 2.3254 2.3254 2.5943 1.9952 1.9473 1.8119 1.2965
1.2965 1.1607 0.9341 0.8299 0.7805 0.7805 0.6400 0.5397 0.5397 0.5515
0.5413 0.1063 0.4482 0.3959 0.1687 0.1687 0.1669 0.1870 0.2043 0.3673
0.3455 0.3455 0.3425 0.3168 0.2334 0.2945 0.2854 0.2672 0.2796 0.2745
0.2435 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.79992288
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408350.13268775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73712938
PAW double counting = 65561.22494299 -63941.66556149
entropy T*S EENTRO = 0.00041172
eigenvalues EBANDS = -2614.40700595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57981926 eV
energy without entropy = -411.58023097 energy(sigma->0) = -411.57995650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3145
total energy-change (2. order) :-0.3739711E-04 (-0.4006132E-07)
number of electron 674.0000008 magnetization -0.0000780
augmentation part 200.3899963 magnetization 0.0002560
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.038098 electrons x Angstroem
Tr[quadrupol] -14288.749408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 3.138279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92915E-04 rms(broyden)= 0.88143E-04
rms(prec ) = 0.97363E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
11.6167 5.9804 3.5565 2.6178 2.2077 2.2077 2.0590 1.9854 1.7980 1.4316
1.2098 1.2098 1.0928 0.8180 0.7753 0.7753 0.6597 0.5880 0.5417 0.5417
0.5611 0.1127 0.4465 0.4465 0.3957 0.1687 0.1687 0.1669 0.1860 0.2011
0.3618 0.3459 0.3459 0.3208 0.3208 0.2329 0.2918 0.2456 0.2430 0.2670
0.2789 0.2745 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.79061934
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408350.16946033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73710036
PAW double counting = 65561.20210936 -63941.64256694
entropy T*S EENTRO = 0.00041199
eigenvalues EBANDS = -2614.36109940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57985666 eV
energy without entropy = -411.58026865 energy(sigma->0) = -411.57999399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1490301E-04 (-0.1485668E-07)
number of electron 674.0000008 magnetization 0.0000223
augmentation part 200.3899882 magnetization 0.0002174
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.038041 electrons x Angstroem
Tr[quadrupol] -14288.750152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 3.133610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83048E-04 rms(broyden)= 0.77675E-04
rms(prec ) = 0.95299E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
11.6169 6.3484 3.9769 2.6219 2.2255 2.2255 2.1300 1.9869 1.7833 1.5795
1.3541 1.3541 1.0055 0.9323 0.7742 0.7742 0.7489 0.6655 0.5670 0.5394
0.5394 0.4716 0.4716 0.1354 0.1668 0.1687 0.1687 0.1860 0.2013 0.3962
0.3817 0.3492 0.3448 0.3448 0.3172 0.3299 0.2294 0.2432 0.2456 0.2895
0.2596 0.2672 0.2803 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.78595064
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408350.19019235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73710507
PAW double counting = 65561.19225074 -63941.63261548
entropy T*S EENTRO = 0.00041171
eigenvalues EBANDS = -2614.33581085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57987156 eV
energy without entropy = -411.58028327 energy(sigma->0) = -411.58000880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2911
total energy-change (2. order) :-0.2392542E-04 (-0.2915758E-07)
number of electron 674.0000008 magnetization 0.0002726
augmentation part 200.3899987 magnetization 0.0004006
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.038368 electrons x Angstroem
Tr[quadrupol] -14288.686297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 1.901312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28227E-03 rms(broyden)= 0.28072E-03
rms(prec ) = 0.40309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
10.5888 5.6358 3.8797 3.0147 2.1372 2.0060 2.0060 1.6841 1.6841 1.3012
1.1647 1.0162 0.8970 0.0391 0.7164 0.7164 0.6789 0.5983 0.5754 0.5346
0.5346 0.4574 0.4136 0.1669 0.1683 0.1867 0.2115 0.3677 0.3554 0.3525
0.3282 0.3169 0.2311 0.2976 0.2441 0.2488 0.2583 0.2813 0.2763 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.55365219
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408350.17804865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73702543
PAW double counting = 65561.18013802 -63941.62040548
entropy T*S EENTRO = 0.00041226
eigenvalues EBANDS = -2613.11569822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57989548 eV
energy without entropy = -411.58030774 energy(sigma->0) = -411.58003290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2318
total energy-change (2. order) :-0.4771588E-05 (-0.5548802E-08)
number of electron 674.0000008 magnetization 0.0002726
augmentation part 200.3899987 magnetization 0.0004006
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.038362 electrons x Angstroem
Tr[quadrupol] -14288.657010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 1.328743 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98108315
Ewald energy TEWEN = 358514.91239565
-Hartree energ DENC = -408350.16730119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73699386
PAW double counting = 65561.17536827 -63941.61560771
entropy T*S EENTRO = 0.00041193
eigenvalues EBANDS = -2612.55387752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57990026 eV
energy without entropy = -411.58031218 energy(sigma->0) = -411.58003757
--------------------------------------------------------------------------------------------------------
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 -73.9709 2 -73.9652 3 -73.9688 4 -73.9645 5 -73.9552
6 -73.9477 7 -73.9553 8 -73.9645 9 -73.9695 10 -73.9661
11 -73.9700 12 -73.9540 13 -73.9701 14 -73.9690 15 -73.9684
16 -73.9664 17 -74.4736 18 -74.4788 19 -74.4620 20 -74.4440
21 -74.4670 22 -74.4628 23 -74.4617 24 -74.4789 25 -74.4452
26 -74.4549 27 -74.4436 28 -74.4572 29 -74.4813 30 -74.4713
31 -74.4611 32 -74.4541 33 -74.4325 34 -74.4143 35 -74.4348
36 -74.4421 37 -74.4424 38 -74.4375 39 -74.4402 40 -74.4429
41 -74.4227 42 -74.4256 43 -74.4134 44 -74.4285 45 -74.4201
46 -74.4392 47 -74.4722 48 -74.4353 49 -73.8757 50 -73.9272
51 -73.8781 52 -73.9483 53 -74.2089 54 -73.9139 55 -73.9129
56 -73.9393 57 -73.9421 58 -73.9285 59 -73.9241 60 -73.9709
61 -73.9441 62 -73.9054 63 -73.9107 64 -73.9471 65 -38.3392
66 -40.5210 67 -40.8176 68 -42.0296 69 -76.6812 70 -77.0373
71 -76.4759 72 -76.5574 73 -94.7773
E-fermi : -0.2732 XC(G=0): -5.0881 alpha+bet : -5.3818
Fermi energy: -0.2732302968
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7290 1.00000
2 -22.4169 1.00000
3 -21.9333 1.00000
4 -20.9121 1.00000
5 -12.7272 1.00000
6 -10.5492 1.00000
7 -9.8957 1.00000
8 -9.5151 1.00000
9 -8.5538 1.00000
10 -8.3877 1.00000
11 -8.0631 1.00000
12 -8.0618 1.00000
13 -8.0595 1.00000
14 -8.0537 1.00000
15 -8.0470 1.00000
16 -8.0426 1.00000
17 -7.6370 1.00000
18 -7.4180 1.00000
19 -7.3609 1.00000
20 -7.1292 1.00000
21 -7.1242 1.00000
22 -7.1212 1.00000
23 -7.0150 1.00000
24 -6.9849 1.00000
25 -6.9830 1.00000
26 -6.9808 1.00000
27 -6.9769 1.00000
28 -6.9761 1.00000
29 -6.9752 1.00000
30 -6.9727 1.00000
31 -6.9678 1.00000
32 -6.6661 1.00000
33 -6.5258 1.00000
34 -6.5168 1.00000
35 -6.5144 1.00000
36 -6.2805 1.00000
37 -6.2343 1.00000
38 -6.2326 1.00000
39 -6.2296 1.00000
40 -6.2152 1.00000
41 -6.2118 1.00000
42 -6.2110 1.00000
43 -6.2104 1.00000
44 -6.2082 1.00000
45 -6.2067 1.00000
46 -6.2036 1.00000
47 -6.2034 1.00000
48 -6.2025 1.00000
49 -6.1982 1.00000
50 -6.1961 1.00000
51 -6.1361 1.00000
52 -6.1233 1.00000
53 -6.1183 1.00000
54 -6.0917 1.00000
55 -6.0679 1.00000
56 -6.0616 1.00000
57 -6.0577 1.00000
58 -6.0527 1.00000
59 -6.0510 1.00000
60 -5.9940 1.00000
61 -5.8631 1.00000
62 -5.8584 1.00000
63 -5.8501 1.00000
64 -5.8489 1.00000
65 -5.8462 1.00000
66 -5.7658 1.00000
67 -5.7348 1.00000
68 -5.7309 1.00000
69 -5.7283 1.00000
70 -5.7251 1.00000
71 -5.7223 1.00000
72 -5.6804 1.00000
73 -5.4002 1.00000
74 -5.3855 1.00000
75 -5.3844 1.00000
76 -5.3817 1.00000
77 -5.3803 1.00000
78 -5.3732 1.00000
79 -5.3171 1.00000
80 -5.3068 1.00000
81 -5.2979 1.00000
82 -5.2369 1.00000
83 -5.2353 1.00000
84 -5.2330 1.00000
85 -5.2310 1.00000
86 -5.2295 1.00000
87 -5.2267 1.00000
88 -5.1956 1.00000
89 -5.1926 1.00000
90 -5.1860 1.00000
91 -5.1818 1.00000
92 -5.1814 1.00000
93 -5.1760 1.00000
94 -5.1437 1.00000
95 -4.8556 1.00000
96 -4.7953 1.00000
97 -4.7927 1.00000
98 -4.7887 1.00000
99 -4.7856 1.00000
100 -4.7801 1.00000
101 -4.7392 1.00000
102 -4.7299 1.00000
103 -4.7205 1.00000
104 -4.7196 1.00000
105 -4.7177 1.00000
106 -4.7165 1.00000
107 -4.7146 1.00000
108 -4.7138 1.00000
109 -4.7114 1.00000
110 -4.7099 1.00000
111 -4.7083 1.00000
112 -4.7025 1.00000
113 -4.6426 1.00000
114 -4.5698 1.00000
115 -4.5684 1.00000
116 -4.5666 1.00000
117 -4.5639 1.00000
118 -4.5622 1.00000
119 -4.4941 1.00000
120 -4.4442 1.00000
121 -4.2960 1.00000
122 -4.2900 1.00000
123 -4.2796 1.00000
124 -4.2778 1.00000
125 -4.2776 1.00000
126 -4.2738 1.00000
127 -4.2673 1.00000
128 -4.2636 1.00000
129 -4.2259 1.00000
130 -4.1853 1.00000
131 -4.1762 1.00000
132 -4.1719 1.00000
133 -4.1395 1.00000
134 -4.1278 1.00000
135 -4.1182 1.00000
136 -4.1176 1.00000
137 -4.1121 1.00000
138 -4.1070 1.00000
139 -4.0877 1.00000
140 -3.9726 1.00000
141 -3.9696 1.00000
142 -3.9673 1.00000
143 -3.9637 1.00000
144 -3.9588 1.00000
145 -3.9560 1.00000
146 -3.9537 1.00000
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148 -3.9249 1.00000
149 -3.8388 1.00000
150 -3.8368 1.00000
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157 -3.6562 1.00000
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160 -3.4996 1.00000
161 -3.4946 1.00000
162 -3.4917 1.00000
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165 -3.4777 1.00000
166 -3.4145 1.00000
167 -3.4050 1.00000
168 -3.4036 1.00000
169 -3.3945 1.00000
170 -3.3878 1.00000
171 -3.3855 1.00000
172 -3.3805 1.00000
173 -3.3725 1.00000
174 -3.3266 1.00000
175 -3.3152 1.00000
176 -3.3147 1.00000
177 -3.3091 1.00000
178 -3.3045 1.00000
179 -3.3003 1.00000
180 -3.2976 1.00000
181 -3.2968 1.00000
182 -3.2943 1.00000
183 -3.2925 1.00000
184 -3.2909 1.00000
185 -3.2850 1.00000
186 -3.2838 1.00000
187 -3.2823 1.00000
188 -3.2796 1.00000
189 -3.2748 1.00000
190 -3.2724 1.00000
191 -3.2712 1.00000
192 -3.2652 1.00000
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194 -3.1858 1.00000
195 -3.1652 1.00000
196 -3.1529 1.00000
197 -3.1485 1.00000
198 -3.1421 1.00000
199 -3.1332 1.00000
200 -3.1261 1.00000
201 -3.0993 1.00000
202 -3.0898 1.00000
203 -3.0846 1.00000
204 -3.0810 1.00000
205 -3.0605 1.00000
206 -3.0496 1.00000
207 -3.0034 1.00000
208 -3.0008 1.00000
209 -2.9935 1.00000
210 -2.9900 1.00000
211 -2.9735 1.00000
212 -2.9635 1.00000
213 -2.9565 1.00000
214 -2.9409 1.00000
215 -2.8909 1.00000
216 -2.8526 1.00000
217 -2.5938 1.00000
218 -2.5924 1.00000
219 -2.5888 1.00000
220 -2.5859 1.00000
221 -2.5833 1.00000
222 -2.5811 1.00000
223 -2.5208 1.00000
224 -2.5192 1.00000
225 -2.5146 1.00000
226 -2.5108 1.00000
227 -2.5069 1.00000
228 -2.5051 1.00000
229 -2.4901 1.00000
230 -2.4880 1.00000
231 -2.4833 1.00000
232 -2.4167 1.00000
233 -2.3975 1.00000
234 -2.3936 1.00000
235 -2.3301 1.00000
236 -2.3256 1.00000
237 -2.3212 1.00000
238 -2.3173 1.00000
239 -2.3163 1.00000
240 -2.3129 1.00000
241 -2.3082 1.00000
242 -2.2229 1.00000
243 -2.2109 1.00000
244 -2.2082 1.00000
245 -2.2068 1.00000
246 -2.1093 1.00000
247 -1.9535 1.00000
248 -1.9466 1.00000
249 -1.9423 1.00000
250 -1.9385 1.00000
251 -1.9258 1.00000
252 -1.9247 1.00000
253 -1.9228 1.00000
254 -1.8703 1.00000
255 -1.8502 1.00000
256 -1.8443 1.00000
257 -1.8408 1.00000
258 -1.8338 1.00000
259 -1.8266 1.00000
260 -1.8253 1.00000
261 -1.8213 1.00000
262 -1.7930 1.00000
263 -1.7898 1.00000
264 -1.7877 1.00000
265 -1.7844 1.00000
266 -1.7797 1.00000
267 -1.7787 1.00000
268 -1.6506 1.00000
269 -1.6360 1.00000
270 -1.6339 1.00000
271 -1.6169 1.00000
272 -1.6093 1.00000
273 -1.6059 1.00000
274 -1.6052 1.00000
275 -1.5627 1.00000
276 -1.5427 1.00000
277 -1.5399 1.00000
278 -1.5250 1.00000
279 -1.5048 1.00000
280 -1.4986 1.00000
281 -1.4927 1.00000
282 -1.4895 1.00000
283 -1.4886 1.00000
284 -1.4825 1.00000
285 -1.4800 1.00000
286 -1.4728 1.00000
287 -1.3592 1.00000
288 -1.3537 1.00000
289 -1.3469 1.00000
290 -1.3424 1.00000
291 -1.3377 1.00000
292 -1.3366 1.00000
293 -1.3342 1.00000
294 -1.2913 1.00000
295 -1.2311 1.00000
296 -1.2273 1.00000
297 -1.2165 1.00000
298 -1.0624 1.00000
299 -1.0351 1.00000
300 -1.0103 1.00000
301 -0.8324 1.00000
302 -0.8286 1.00000
303 -0.8106 1.00000
304 -0.8069 1.00000
305 -0.8051 1.00000
306 -0.7980 1.00000
307 -0.7580 1.00000
308 -0.7555 1.00000
309 -0.6642 1.00000
310 -0.6269 1.00000
311 -0.6177 1.00000
312 -0.6109 1.00000
313 -0.5979 1.00000
314 -0.5960 1.00000
315 -0.5363 1.00000
316 -0.5049 1.00000
317 -0.5024 1.00000
318 -0.4440 1.00001
319 -0.4095 1.00040
320 -0.4070 1.00051
321 -0.4031 1.00074
322 -0.3050 0.93550
323 -0.2912 0.78369
324 -0.2491 0.13945
325 -0.2458 0.10417
326 -0.2399 0.05264
327 -0.2342 0.01504
328 -0.2304 -0.00301
329 -0.2293 -0.00759
330 -0.2278 -0.01287
331 -0.2258 -0.01883
332 -0.2216 -0.02820
333 -0.2212 -0.02886
334 -0.2184 -0.03250
335 -0.2028 -0.03146
336 -0.1820 -0.01354
337 -0.1803 -0.01226
338 -0.1762 -0.00964
339 -0.0409 -0.00000
340 -0.0140 -0.00000
341 -0.0038 -0.00000
342 -0.0030 -0.00000
343 -0.0019 -0.00000
344 -0.0004 -0.00000
345 0.0010 -0.00000
346 0.0135 -0.00000
347 0.0193 -0.00000
348 0.0218 -0.00000
349 0.0273 -0.00000
350 0.0303 -0.00000
351 0.0339 -0.00000
352 0.0345 -0.00000
353 0.1633 -0.00000
354 0.2885 -0.00000
355 0.2893 -0.00000
356 0.2922 -0.00000
357 0.3188 -0.00000
358 0.3205 -0.00000
359 0.3336 -0.00000
360 0.4759 -0.00000
361 0.6439 -0.00000
362 0.6769 -0.00000
363 0.7188 -0.00000
364 1.7803 0.00000
365 1.7825 0.00000
366 1.7831 0.00000
367 1.7842 0.00000
368 1.7859 0.00000
369 1.7865 0.00000
370 1.9819 0.00000
371 2.0359 0.00000
372 2.1116 0.00000
373 2.1168 0.00000
374 2.1223 0.00000
375 2.1275 0.00000
376 2.1334 0.00000
377 2.1403 0.00000
378 2.2444 0.00000
379 2.3010 0.00000
380 2.3036 0.00000
381 2.3118 0.00000
382 2.3161 0.00000
383 2.3220 0.00000
384 2.3813 0.00000
385 2.4488 0.00000
386 2.4557 0.00000
387 2.4843 0.00000
388 2.7956 0.00000
389 2.8045 0.00000
390 2.8075 0.00000
391 3.2996 0.00000
392 3.4029 0.00000
393 3.4333 0.00000
394 3.4426 0.00000
395 3.4567 0.00000
396 3.5273 0.00000
397 4.0605 0.00000
398 4.2586 0.00000
399 4.3974 0.00000
400 4.4500 0.00000
401 4.4655 0.00000
402 4.5646 0.00000
403 4.7363 0.00000
404 5.0062 0.00000
405 5.0865 0.00000
406 5.2034 0.00000
407 5.2712 0.00000
408 5.2955 0.00000
409 5.3191 0.00000
410 5.3262 0.00000
411 5.4100 0.00000
412 5.5352 0.00000
413 5.6655 0.00000
414 5.6936 0.00000
415 5.7807 0.00000
416 5.7924 0.00000
417 5.8255 0.00000
418 5.9143 0.00000
419 5.9366 0.00000
420 5.9956 0.00000
421 6.1525 0.00000
422 6.2872 0.00000
423 6.3177 0.00000
424 6.3667 0.00000
425 6.4063 0.00000
426 6.4344 0.00000
427 6.4430 0.00000
428 6.5070 0.00000
429 6.6795 0.00000
430 6.7421 0.00000
431 6.7854 0.00000
432 6.8415 0.00000
433 6.8477 0.00000
434 6.8732 0.00000
435 6.9034 0.00000
436 7.0795 0.00000
437 7.0966 0.00000
438 7.1034 0.00000
439 7.1223 0.00000
440 7.1644 0.00000
441 7.2687 0.00000
442 7.3095 0.00000
443 7.3469 0.00000
444 7.3823 0.00000
445 7.4437 0.00000
446 7.4564 0.00000
447 7.4966 0.00000
448 7.5411 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -26.7290 1.00000
2 -22.4168 1.00000
3 -21.9331 1.00000
4 -20.9121 1.00000
5 -12.7271 1.00000
6 -10.5491 1.00000
7 -9.6525 1.00000
8 -9.5145 1.00000
9 -8.9721 1.00000
10 -8.4076 1.00000
11 -8.3620 1.00000
12 -8.3529 1.00000
13 -8.3005 1.00000
14 -7.6793 1.00000
15 -7.6252 1.00000
16 -7.4720 1.00000
17 -7.4686 1.00000
18 -7.3403 1.00000
19 -7.1793 1.00000
20 -7.1482 1.00000
21 -7.1411 1.00000
22 -7.1343 1.00000
23 -7.1311 1.00000
24 -6.9568 1.00000
25 -6.9524 1.00000
26 -6.8965 1.00000
27 -6.7966 1.00000
28 -6.7939 1.00000
29 -6.7658 1.00000
30 -6.7310 1.00000
31 -6.7280 1.00000
32 -6.6711 1.00000
33 -6.6499 1.00000
34 -6.6310 1.00000
35 -6.5965 1.00000
36 -6.5190 1.00000
37 -6.5118 1.00000
38 -6.5057 1.00000
39 -6.4085 1.00000
40 -6.3970 1.00000
41 -6.3917 1.00000
42 -6.3710 1.00000
43 -6.3679 1.00000
44 -6.2856 1.00000
45 -6.2651 1.00000
46 -6.2513 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.93757
E6 (eV) : -20.0714
E8 (eV) : -17.8662
% E8 : 47.09
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 393961.94848393506.78939************ -378.95360 -292.35265 213.48884
Hartree404115.09981403777.74288************ -295.13287 -177.31612 139.10272
E(xc) -2996.22242 -2996.31422 -3014.72162 -0.29382 -0.43725 0.05553
Local ************************816327.76911 668.72372 459.45422 -341.31797
n-local 308.82654 300.22740 252.80418 -0.30026 -1.20178 4.63328
augment 3339.30078 3340.20924 3447.95719 0.36858 -0.19257 -0.43386
Kinetic 9901.82084 9896.80025 10166.64686 10.49478 8.44494 -5.51360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.85363 -39.80452 -26.60660 0.03645 0.06590 0.00375
-------------------------------------------------------------------------------------
Total -29.72833 -39.64791 10.66115 4.94298 -3.53531 10.01869
in kB -15.40097 -20.53988 5.52309 2.56075 -1.83149 5.19025
external pressure = -10.14 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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-.772E+00 -.123E+01 0.107E+04 0.789E+00 0.125E+01 -.107E+04 -.179E-01 -.130E-01 -.169E+00 -.194E-04 0.370E-03 0.945E-02
-.308E+01 -.921E-01 0.107E+04 0.309E+01 0.111E+00 -.107E+04 -.890E-02 -.361E-01 -.190E+00 -.290E-03 0.173E-03 0.952E-02
-.206E+01 -.326E+01 0.107E+04 0.204E+01 0.328E+01 -.107E+04 0.149E-01 0.423E-02 -.189E+00 -.284E-03 0.150E-03 0.955E-02
-.915E+00 -.397E+00 0.107E+04 0.956E+00 0.419E+00 -.107E+04 0.257E-01 -.289E-02 -.143E+00 0.200E-03 0.203E-03 0.954E-02
0.306E+00 0.343E+00 0.107E+04 -.309E+00 -.328E+00 -.107E+04 -.223E-02 -.245E-01 -.136E+00 0.161E-04 -.151E-03 0.934E-02
0.569E+00 0.127E+01 0.107E+04 -.545E+00 -.125E+01 -.107E+04 0.224E-01 -.579E-02 -.147E+00 0.181E-03 -.204E-03 0.950E-02
-.741E+00 -.164E+01 0.107E+04 0.749E+00 0.166E+01 -.107E+04 0.543E-02 -.251E-01 -.178E+00 -.479E-04 -.354E-03 0.960E-02
-.186E+01 0.945E+00 0.107E+04 0.189E+01 -.943E+00 -.107E+04 -.163E-01 -.735E-02 -.187E+00 -.624E-04 -.365E-03 0.951E-02
0.934E+00 -.747E+00 0.108E+04 -.986E+00 0.790E+00 -.108E+04 -.287E-01 -.203E-01 -.126E+00 -.228E-03 0.235E-03 0.979E-02
0.149E+01 -.219E+01 0.107E+04 -.148E+01 0.218E+01 -.107E+04 -.614E-01 -.670E-01 -.529E-01 0.838E-05 -.304E-04 0.974E-02
0.322E+01 0.344E+00 0.107E+04 -.323E+01 -.345E+00 -.107E+04 0.382E-02 0.294E-01 -.943E-02 0.319E-03 0.324E-03 0.972E-02
0.156E+01 -.415E+00 0.107E+04 -.155E+01 0.401E+00 -.107E+04 0.327E-01 -.557E-01 -.573E-01 0.296E-03 0.196E-03 0.963E-02
-.130E+01 0.227E+01 0.107E+04 0.129E+01 -.226E+01 -.107E+04 -.961E-02 -.595E-02 -.184E+00 -.225E-03 -.177E-03 0.965E-02
0.910E+00 0.211E+01 0.107E+04 -.921E+00 -.212E+01 -.107E+04 -.754E-02 -.122E-01 -.189E+00 0.327E-04 -.753E-04 0.949E-02
0.258E+01 0.315E+01 0.107E+04 -.261E+01 -.313E+01 -.107E+04 -.243E-03 -.730E-02 -.133E+00 0.107E-03 -.913E-05 0.963E-02
-.402E+00 0.122E+01 0.107E+04 0.412E+00 -.130E+01 -.107E+04 -.795E-02 0.198E-02 -.199E+00 -.856E-06 -.286E-03 0.972E-02
0.156E+02 0.168E+02 -.752E+03 -.156E+02 -.168E+02 0.752E+03 -.699E-01 -.738E-01 0.324E+00 0.273E-03 0.212E-03 0.968E-02
0.189E+02 -.405E+00 -.756E+03 -.188E+02 0.435E+00 0.755E+03 -.186E+00 -.570E-01 0.115E+00 0.333E-03 0.315E-03 0.976E-02
0.457E+01 0.735E+01 -.765E+03 -.459E+01 -.733E+01 0.765E+03 0.792E-02 -.168E-01 0.512E+00 0.756E-04 -.825E-04 0.986E-02
-.406E+01 -.314E+01 -.761E+03 0.405E+01 0.308E+01 0.761E+03 0.956E-02 0.561E-01 0.507E+00 0.395E-04 0.259E-03 0.989E-02
0.571E+01 0.140E+02 -.764E+03 -.568E+01 -.140E+02 0.764E+03 -.179E-01 -.186E-01 0.427E+00 0.178E-03 -.152E-04 0.962E-02
-.610E+01 -.829E+01 -.770E+03 0.607E+01 0.827E+01 0.770E+03 0.232E-01 0.690E-02 0.465E+00 -.133E-03 0.261E-04 0.963E-02
0.220E+01 0.219E+01 -.772E+03 -.221E+01 -.218E+01 0.771E+03 0.111E-01 -.492E-02 0.462E+00 -.917E-04 -.263E-03 0.965E-02
0.702E+01 -.318E+01 -.765E+03 -.699E+01 0.318E+01 0.765E+03 -.181E-01 0.224E-02 0.433E+00 0.268E-03 0.983E-04 0.975E-02
-.170E+02 -.875E+01 -.739E+03 0.169E+02 0.867E+01 0.739E+03 0.678E-01 0.567E-01 0.435E+00 -.388E-03 0.139E-03 0.969E-02
-.531E+01 0.164E+02 -.736E+03 0.532E+01 -.163E+02 0.736E+03 0.124E-01 -.951E-01 0.432E+00 -.102E-03 0.109E-03 0.970E-02
0.249E+01 -.732E+01 -.737E+03 -.261E+01 0.739E+01 0.737E+03 0.122E+00 -.400E-01 0.109E+00 0.145E-04 0.177E-03 0.954E-02
-.146E+02 0.651E+01 -.759E+03 0.146E+02 -.650E+01 0.759E+03 0.407E-01 0.166E-01 0.435E+00 -.245E-03 -.207E-03 0.987E-02
-.661E+01 -.192E+02 -.753E+03 0.658E+01 0.191E+02 0.753E+03 0.406E-01 0.603E-01 0.477E+00 -.232E-03 -.101E-03 0.955E-02
-.508E+01 -.345E+01 -.770E+03 0.504E+01 0.345E+01 0.769E+03 0.477E-01 0.121E-01 0.493E+00 -.143E-03 -.415E-03 0.973E-02
0.544E+01 -.175E+02 -.759E+03 -.541E+01 0.172E+02 0.759E+03 -.340E-02 0.223E+00 0.185E+00 0.969E-04 -.286E-04 0.964E-02
-.290E+01 0.803E+01 -.759E+03 0.293E+01 -.799E+01 0.759E+03 -.388E-01 -.395E-01 0.510E+00 0.571E-04 -.220E-03 0.978E-02
0.362E+02 0.715E+02 -.243E+04 -.361E+02 -.719E+02 0.242E+04 -.203E+00 0.378E+00 0.138E+01 0.144E-03 0.126E-03 0.301E-02
0.365E+02 0.583E+02 -.260E+04 -.365E+02 -.584E+02 0.260E+04 0.227E-01 0.164E+00 0.103E+01 0.126E-03 0.494E-04 0.306E-02
0.784E+02 0.540E+02 -.255E+04 -.787E+02 -.546E+02 0.255E+04 0.315E+00 0.459E+00 0.130E+01 0.134E-03 0.200E-03 0.313E-02
-.209E+01 0.833E+02 -.256E+04 0.207E+01 -.835E+02 0.256E+04 0.110E-01 0.189E+00 0.834E+00 0.173E-03 0.531E-04 0.304E-02
0.467E+02 -.744E+02 -.242E+04 -.465E+02 0.749E+02 0.242E+04 -.319E+00 -.769E+00 0.226E+01 0.582E-04 0.865E-04 0.274E-02
0.204E+02 -.245E+02 -.260E+04 -.206E+02 0.248E+02 0.260E+04 0.156E+00 -.282E+00 0.988E+00 0.123E-03 0.163E-04 0.290E-02
0.507E+02 -.171E+02 -.259E+04 -.512E+02 0.171E+02 0.259E+04 0.527E+00 -.373E-01 0.130E+01 0.160E-03 0.110E-03 0.303E-02
0.793E+01 0.658E+01 -.263E+04 -.798E+01 -.658E+01 0.263E+04 0.552E-01 -.898E-02 0.968E+00 0.157E-03 -.272E-04 0.294E-02
0.428E+01 0.774E+01 -.263E+04 -.429E+01 -.779E+01 0.263E+04 0.308E-01 0.937E-01 0.976E+00 -.119E-03 -.130E-03 0.293E-02
-.265E+02 0.132E+02 -.261E+04 0.265E+02 -.132E+02 0.261E+04 0.836E-01 0.280E-01 0.100E+01 -.704E-04 0.518E-04 0.319E-02
-.388E+02 0.254E+02 -.261E+04 0.388E+02 -.254E+02 0.261E+04 -.537E-01 0.216E-01 0.959E+00 -.180E-03 -.199E-03 0.299E-02
-.914E+02 0.282E+02 -.248E+04 0.913E+02 -.284E+02 0.248E+04 -.121E+00 0.105E+00 0.392E+00 -.211E-03 -.287E-04 0.317E-02
-.210E+02 -.415E+02 -.262E+04 0.210E+02 0.415E+02 0.262E+04 0.192E-01 0.418E-01 0.957E+00 -.104E-03 -.137E-03 0.290E-02
-.449E+02 -.933E+02 -.246E+04 0.453E+02 0.932E+02 0.246E+04 -.537E+00 0.852E-01 -.147E+00 -.117E-03 -.726E-04 0.298E-02
-.813E+01 -.702E+02 -.259E+04 0.831E+01 0.704E+02 0.259E+04 -.191E+00 -.185E+00 0.884E+00 -.176E-03 -.104E-03 0.283E-02
-.585E+02 -.385E+02 -.259E+04 0.586E+02 0.385E+02 0.259E+04 0.114E-01 0.526E-02 0.943E+00 -.101E-03 -.136E-04 0.304E-02
-.173E+02 0.394E+02 -.253E+03 0.179E+02 -.396E+02 0.253E+03 0.183E+00 0.688E+00 0.272E+01 -.166E-04 0.314E-04 -.206E-03
-.340E+02 -.481E+02 -.226E+03 0.354E+02 0.500E+02 0.218E+03 -.127E+01 -.214E+01 0.736E+01 -.219E-04 -.314E-04 -.212E-03
-.387E+01 0.433E+02 -.314E+03 0.121E+02 -.539E+02 0.318E+03 -.600E+01 0.750E+01 -.249E+01 0.163E-04 0.181E-04 -.265E-03
-.236E+02 -.103E+03 -.336E+03 0.310E+02 0.117E+03 0.341E+03 -.505E+01 -.964E+01 -.281E+01 0.294E-05 -.699E-04 -.292E-03
-.199E+03 -.338E+03 -.174E+04 0.215E+03 0.378E+03 0.175E+04 -.724E+01 -.273E+02 -.928E+01 -.154E-03 -.297E-03 -.157E-02
0.213E+03 -.740E+02 -.187E+04 -.262E+03 0.632E+02 0.185E+04 0.438E+02 0.103E+02 0.951E+01 0.225E-03 -.841E-04 -.167E-02
-.268E+03 0.257E+03 -.176E+04 0.304E+03 -.279E+03 0.177E+04 -.347E+02 0.168E+02 -.141E+02 -.270E-03 0.231E-03 -.168E-02
0.342E+03 0.125E+03 -.172E+04 -.411E+03 -.124E+03 0.168E+04 0.467E+02 -.705E+01 0.270E+02 0.311E-03 0.270E-04 -.159E-02
-.557E+02 0.125E+03 -.205E+04 0.494E+02 -.121E+03 0.206E+04 0.200E+02 -.708E+01 0.231E+01 0.281E-04 0.406E-05 -.180E-02
-----------------------------------------------------------------------------------------------
-.562E+02 0.178E+02 -.216E+02 -.313E-12 0.455E-12 0.819E-11 0.562E+02 -.178E+02 0.212E+02 0.118E-03 -.186E-03 0.392E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95211 6.34202 0.08120 0.002487 0.006031 -0.261486
9.56625 8.74241 0.08120 0.005288 0.014677 -0.260879
8.18039 6.34202 0.08120 0.014016 0.003511 -0.229749
6.79452 8.74241 0.08120 0.010127 0.022422 -0.233209
12.33797 3.94164 0.08120 -0.013742 -0.006228 -0.265792
10.95211 1.54126 0.08120 0.007523 0.019410 -0.274828
9.56625 3.94164 0.08120 0.021402 -0.000680 -0.259792
2.63694 1.54126 0.08120 -0.008400 0.004428 -0.275736
15.10970 8.74241 0.08120 -0.000372 0.019108 -0.235392
13.72384 6.34202 0.08120 -0.013335 0.002195 -0.235114
12.33797 8.74241 0.08120 -0.008653 0.004268 -0.236943
5.40866 6.34202 0.08120 0.003473 0.010784 -0.260573
8.18039 1.54126 0.08120 0.010232 0.002634 -0.264308
6.79453 3.94164 0.08120 0.017232 -0.002545 -0.229159
5.40866 1.54126 0.08120 -0.006527 -0.000523 -0.234171
4.02280 3.94164 0.08120 -0.013398 -0.010346 -0.235405
12.33796 7.14214 2.34429 -0.000485 0.001476 0.236053
10.95210 4.74176 2.34429 0.001941 -0.017450 0.228086
9.56623 7.14214 2.34429 -0.003624 0.030144 0.218264
13.72382 4.74176 2.34429 0.067238 0.018487 0.253779
10.95210 9.54253 2.34429 -0.004970 -0.010090 0.249904
4.02279 2.34138 2.34429 0.046766 0.014869 0.255027
8.18037 9.54253 2.34429 0.013526 -0.008674 0.195227
12.33796 2.34138 2.34429 0.007217 -0.005800 0.201873
8.18037 4.74176 2.34429 -0.080222 0.022550 0.315860
6.79451 7.14214 2.34429 -0.056546 -0.072875 0.333402
5.40865 4.74176 2.34429 -0.010559 0.028235 0.360870
15.10968 7.14214 2.34429 0.040089 -0.068663 0.314368
9.56624 2.34138 2.34429 -0.015728 0.006410 0.242066
13.72382 9.54253 2.34429 -0.018188 -0.024633 0.233953
6.79451 2.34138 2.34429 -0.034389 0.011744 0.267499
16.49555 9.54253 2.34429 0.002200 -0.085517 0.283981
5.41371 3.13685 4.61589 -0.028696 -0.003577 -0.024739
4.02796 5.53735 4.62016 -0.061217 -0.026175 -0.142044
2.63581 3.13460 4.59835 -0.005947 0.009454 0.000456
12.33428 5.53000 4.59743 0.006927 -0.002475 0.015682
6.79498 0.73546 4.60191 0.009366 0.008436 0.007179
10.94867 7.93298 4.60185 -0.002634 -0.008690 0.013034
4.01964 0.73457 4.60010 -0.001588 0.002824 0.008969
13.72012 7.93648 4.60057 0.009496 0.006938 0.022197
9.56330 5.53177 4.60088 -0.001241 -0.024038 0.029223
8.17734 3.13997 4.60677 0.026838 -0.007193 -0.013597
6.78785 5.53568 4.62611 -0.001419 0.029985 -0.024013
10.94914 3.13113 4.60251 -0.001288 0.023475 0.041109
8.17757 7.93431 4.60065 0.010066 0.022836 0.023674
1.24568 0.73393 4.59827 0.007353 0.009085 0.017118
5.40682 7.92840 4.61513 0.019791 -0.109881 0.146433
9.56685 0.73787 4.59659 -0.010138 0.004224 0.018138
6.80756 3.90992 6.92862 -0.033516 -0.025146 -0.149733
5.40324 1.51230 6.90389 0.008221 0.080972 0.001906
4.00530 3.90902 6.90146 0.021614 -0.087713 -0.166587
8.17809 1.51768 6.90667 -0.011961 0.083518 0.104361
5.39656 6.33886 6.93812 -0.045457 -0.275265 -0.007636
15.09397 8.74468 6.89563 0.014168 -0.018436 0.018469
13.69456 6.33106 6.89231 0.002367 -0.006751 -0.053202
12.32802 8.72789 6.90656 0.006412 -0.000507 -0.026177
2.63062 1.51942 6.90352 0.023204 0.040545 -0.010775
12.32882 3.92182 6.90443 0.039767 0.001514 -0.012918
10.95064 1.52469 6.91047 0.005063 -0.002492 -0.042616
9.57532 3.92305 6.91671 -0.195683 -0.084869 0.357023
9.56340 8.72485 6.90694 -0.003246 -0.004657 -0.024804
8.20290 6.33065 6.91249 -0.084928 -0.022682 -0.024072
6.80319 8.73790 6.90262 -0.014749 -0.013342 0.020838
10.94851 6.32461 6.90998 0.003134 0.011021 -0.031141
8.81916 3.22223 9.10252 0.739102 0.474418 2.505762
8.39096 5.64390 9.10224 0.145645 -0.165967 -1.126236
5.69204 5.23372 9.42201 2.248209 -3.126030 0.951293
5.53014 6.66601 9.41655 2.289467 4.805371 1.704332
8.25277 5.41835 10.03796 8.083841 13.269935 -2.302564
5.11351 5.91047 9.18759 -5.204225 -0.486903 -2.931822
8.93001 3.42321 10.32034 0.989242 -4.973305 -3.857090
6.69138 4.36488 10.10344 -22.660597 -5.667794 -9.285469
7.77877 4.31523 10.72373 13.677622 -3.670023 14.052361
-----------------------------------------------------------------------------------
total drift: 0.000012 -0.000400 0.002823
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -449.5174658441 eV
energy without entropy= -449.5178777715 energy(sigma->0) = -449.51760315
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.218 7.204 7.798
2 0.377 0.218 7.204 7.798
3 0.376 0.218 7.204 7.798
4 0.376 0.218 7.204 7.798
5 0.376 0.218 7.205 7.799
6 0.377 0.217 7.206 7.800
7 0.377 0.217 7.205 7.800
8 0.376 0.218 7.205 7.798
9 0.377 0.218 7.203 7.798
10 0.377 0.218 7.204 7.798
11 0.377 0.218 7.203 7.798
12 0.378 0.218 7.204 7.799
13 0.377 0.218 7.204 7.798
14 0.377 0.218 7.204 7.798
15 0.377 0.218 7.204 7.798
16 0.377 0.218 7.204 7.798
17 0.367 0.277 7.198 7.843
18 0.367 0.278 7.197 7.842
19 0.367 0.277 7.200 7.843
20 0.366 0.276 7.201 7.843
21 0.367 0.277 7.199 7.843
22 0.367 0.276 7.199 7.842
23 0.367 0.277 7.199 7.843
24 0.367 0.278 7.197 7.842
25 0.366 0.276 7.201 7.842
26 0.366 0.276 7.199 7.841
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.199 7.841
29 0.367 0.277 7.197 7.842
30 0.367 0.277 7.198 7.843
31 0.367 0.276 7.199 7.842
32 0.367 0.277 7.201 7.844
33 0.364 0.271 7.196 7.832
34 0.365 0.271 7.198 7.834
35 0.365 0.272 7.198 7.835
36 0.365 0.273 7.197 7.835
37 0.365 0.272 7.197 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.197 7.834
40 0.365 0.273 7.197 7.835
41 0.365 0.272 7.200 7.837
42 0.365 0.271 7.198 7.834
43 0.364 0.271 7.197 7.832
44 0.365 0.273 7.199 7.837
45 0.365 0.271 7.201 7.837
46 0.366 0.273 7.198 7.836
47 0.366 0.274 7.190 7.830
48 0.366 0.273 7.198 7.837
49 0.367 0.209 7.220 7.797
50 0.376 0.214 7.203 7.792
51 0.372 0.208 7.216 7.796
52 0.375 0.218 7.202 7.795
53 0.356 0.235 7.175 7.766
54 0.376 0.214 7.208 7.797
55 0.374 0.211 7.210 7.795
56 0.376 0.215 7.201 7.793
57 0.376 0.215 7.200 7.792
58 0.376 0.214 7.202 7.792
59 0.375 0.214 7.203 7.792
60 0.377 0.223 7.203 7.803
61 0.377 0.216 7.200 7.793
62 0.381 0.220 7.217 7.819
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.201 7.793
65 0.874 0.338 0.156 1.368
66 1.138 0.692 0.360 2.190
67 1.264 0.932 0.446 2.642
68 1.291 0.786 0.441 2.518
69 0.144 0.682 0.000 0.827
70 0.146 0.657 0.000 0.803
71 0.153 0.630 0.000 0.783
72 0.150 0.682 0.000 0.832
73 0.492 0.774 0.223 1.488
--------------------------------------------------
tot 29.37 21.90 462.50 513.77
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): 5926.250
User time (sec): 4755.486
System time (sec): 1170.765
Elapsed time (sec): 5930.108
Maximum memory used (kb): 206388.
Average memory used (kb): N/A
Minor page faults: 584362
Major page faults: 6
Voluntary context switches: 3618