iterations/neb0_image04_iter33_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 2024.09.20 01:37:29
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 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 14 2.77 4 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80
25 2.81
8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 22 2.80
24 2.80
9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80
28 2.80
11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.160 0.662 0.001- 14 2.77 4 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.80
13 0.660 0.162 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80
30 2.80
14 0.410 0.413 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.80 25 2.80
31 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.80 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 20 2.77 44 2.77
24 2.77 7 2.80 5 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 27 2.77 17 2.77 22 2.77 24 2.77
18 2.77 16 2.79 5 2.79 10 2.80
21 0.494 0.996 0.080- 39 2.76 23 2.77 19 2.77 37 2.77 38 2.77 22 2.77 17 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 35 2.76 23 2.77 31 2.77 33 2.77 24 2.77 39 2.77 21 2.77 27 2.77
20 2.77 15 2.79 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.77 19 2.77 24 2.77 21 2.77 22 2.77 46 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 46 2.77 23 2.77 22 2.77 29 2.77 20 2.77 44 2.77 18 2.77
32 2.78 6 2.80 5 2.80 8 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.76 26 2.77 27 2.77 42 2.77 18 2.77 19 2.77 31 2.77
29 2.78 14 2.80 3 2.80 7 2.81
26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 28 2.77 26 2.77 33 2.77 25 2.77 43 2.77 31 2.77 20 2.77
22 2.77 14 2.80 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 9 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 48 2.77 31 2.77 25 2.78
32 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 33 2.76 37 2.77 22 2.77 27 2.77 42 2.77 21 2.77 25 2.77 30 2.77
29 2.77 14 2.80 15 2.80 13 2.80
32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 29 2.78 24 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 43 2.77 27 2.77 22 2.77 42 2.77 39 2.77
34 2.78 35 2.79 49 2.79 50 2.81
34 0.077 0.578 0.157- 27 2.76 20 2.76 28 2.76 47 2.76 36 2.77 35 2.77 33 2.78 40 2.78
43 2.78 51 2.79 55 2.79 53 2.80
35 0.077 0.328 0.158- 51 2.74 24 2.75 22 2.76 46 2.77 44 2.77 20 2.77 36 2.77 39 2.77
34 2.77 33 2.79 58 2.81 57 2.82
36 0.827 0.578 0.158- 18 2.75 20 2.77 55 2.77 41 2.77 44 2.77 17 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 39 2.77 41 2.78
37 2.78 61 2.80 56 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 38 2.77 33 2.77 46 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.80 54 2.80
41 0.577 0.578 0.158- 42 2.76 25 2.76 44 2.77 43 2.77 36 2.77 18 2.77 45 2.77 38 2.78
19 2.78 62 2.79 64 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 37 2.77 31 2.77 25 2.77 33 2.77
43 2.77 49 2.78 52 2.81 60 2.82
43 0.328 0.578 0.158- 47 2.76 25 2.76 41 2.77 33 2.77 27 2.77 26 2.77 45 2.77 42 2.77
34 2.78 53 2.79 62 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.76 41 2.77 48 2.77 36 2.77 35 2.77 29 2.77 46 2.77 24 2.77
18 2.77 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 46 2.77 43 2.77 41 2.77
23 2.78 61 2.79 63 2.80 62 2.81
46 0.077 0.078 0.158- 32 2.75 48 2.77 35 2.77 24 2.77 23 2.77 45 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.77 63 2.78 26 2.78 46 2.78
28 2.78 48 2.79 54 2.79 32 2.79
48 0.827 0.078 0.158- 32 2.76 46 2.77 42 2.77 40 2.77 30 2.77 44 2.77 37 2.77 29 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.79 43 2.81
51 2.82
50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80
33 2.81
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81
49 2.82
52 0.661 0.161 0.238- 49 2.74 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.81
53 0.162 0.659 0.237- 68 2.68 47 2.77 62 2.79 43 2.79 49 2.79 55 2.80 34 2.80 54 2.80
51 2.80 63 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.80 40 2.80
48 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 34 2.79 53 2.80
51 2.81
56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 52 2.77 54 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 58 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.77 64 2.77 56 2.77 57 2.77 50 2.77 45 2.79 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.30 64 2.76 61 2.77 60 2.77 63 2.78 53 2.79 41 2.79 49 2.79
43 2.79 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.80 53 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.604 0.338 0.326- 71 1.02 66 2.24
66 0.452 0.560 0.309- 69 1.00 65 2.24 62 2.30
67 0.244 0.504 0.328- 70 1.00 68 1.58
68 0.115 0.657 0.327- 70 0.98 67 1.58 53 2.68
69 0.426 0.599 0.340- 66 1.00
70 0.156 0.567 0.311- 68 0.98 67 1.00
71 0.593 0.343 0.360- 65 1.02
72 0.348 0.446 0.381-
73 0.459 0.482 0.382-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660174700 0.662528610 0.001120840
0.410322690 0.912621080 0.000983110
0.410396120 0.662577860 0.001278500
0.160251030 0.912560850 0.001307050
0.910251610 0.412436140 0.001201880
0.910442160 0.162443160 0.001189400
0.660333430 0.412583350 0.001156870
0.160172520 0.162582670 0.000930810
0.910355410 0.912569970 0.001435760
0.910111430 0.662620240 0.001165000
0.660124960 0.912595240 0.001185880
0.160395000 0.662481700 0.001216850
0.660303740 0.162492660 0.001159710
0.410418550 0.412509380 0.001367130
0.410336490 0.162428810 0.001217120
0.160359080 0.412408050 0.001204480
0.743673600 0.745565690 0.080123900
0.743577910 0.495489730 0.080254860
0.493482400 0.745822210 0.080207670
0.993779000 0.495585980 0.079996530
0.493720580 0.995531160 0.080233140
0.243834990 0.245493790 0.080099290
0.243862690 0.995638870 0.079989640
0.994017240 0.245345340 0.080228500
0.493450370 0.495819180 0.080406330
0.243622770 0.745371570 0.080472220
0.243769240 0.495576210 0.080289370
0.994175050 0.745276670 0.080383310
0.743984410 0.245428130 0.080162200
0.743725150 0.995514360 0.080272220
0.493609030 0.245637550 0.080313520
0.994408910 0.994425330 0.080682760
0.328089710 0.328098850 0.157880020
0.077040000 0.577949080 0.157490660
0.076744260 0.327843990 0.157541700
0.826941860 0.577830440 0.157612090
0.577572220 0.078675320 0.157975550
0.577381530 0.828098520 0.157888140
0.327289930 0.078269640 0.157823700
0.826992180 0.828948090 0.157819290
0.577345390 0.577811550 0.158156340
0.578232160 0.328192290 0.158057100
0.327603870 0.578077160 0.158195370
0.826899960 0.328218800 0.158138360
0.327406550 0.828351100 0.157935130
0.077059480 0.078080900 0.157855870
0.078417370 0.826419660 0.159109800
0.827499580 0.078289530 0.158016080
0.413758230 0.408222090 0.236898140
0.411717110 0.159932470 0.236986150
0.160655640 0.406640750 0.235023080
0.661182340 0.160670240 0.237514740
0.161617720 0.658666400 0.236848110
0.909752720 0.911801570 0.237204200
0.908043420 0.661637070 0.235697280
0.660217190 0.911453120 0.236933250
0.161026780 0.159667430 0.236914350
0.909953020 0.410561860 0.237021010
0.910657660 0.160830820 0.237059400
0.661371570 0.410212020 0.238155630
0.411134660 0.910364630 0.236905540
0.411880780 0.660556450 0.236970940
0.161444120 0.911346010 0.237102590
0.660567030 0.660553670 0.237011520
0.604166020 0.337745080 0.325662130
0.452486040 0.560404340 0.308758980
0.243835460 0.503853250 0.328046300
0.115440500 0.656859270 0.327435290
0.425736220 0.598909950 0.340466760
0.155982300 0.567337710 0.310983510
0.593046250 0.343367420 0.360467340
0.347767810 0.445640840 0.380868420
0.458765280 0.481968490 0.382115680
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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 = 0.985183 1.861727 13.205631 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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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 0.01735833 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)
0.66017470 0.66252861 0.00112084
0.41032269 0.91262108 0.00098311
0.41039612 0.66257786 0.00127850
0.16025103 0.91256085 0.00130705
0.91025161 0.41243614 0.00120188
0.91044216 0.16244316 0.00118940
0.66033343 0.41258335 0.00115687
0.16017252 0.16258267 0.00093081
0.91035541 0.91256997 0.00143576
0.91011143 0.66262024 0.00116500
0.66012496 0.91259524 0.00118588
0.16039500 0.66248170 0.00121685
0.66030374 0.16249266 0.00115971
0.41041855 0.41250938 0.00136713
0.41033649 0.16242881 0.00121712
0.16035908 0.41240805 0.00120448
0.74367360 0.74556569 0.08012390
0.74357791 0.49548973 0.08025486
0.49348240 0.74582221 0.08020767
0.99377900 0.49558598 0.07999653
0.49372058 0.99553116 0.08023314
0.24383499 0.24549379 0.08009929
0.24386269 0.99563887 0.07998964
0.99401724 0.24534534 0.08022850
0.49345037 0.49581918 0.08040633
0.24362277 0.74537157 0.08047222
0.24376924 0.49557621 0.08028937
0.99417505 0.74527667 0.08038331
0.74398441 0.24542813 0.08016220
0.74372515 0.99551436 0.08027222
0.49360903 0.24563755 0.08031352
0.99440891 0.99442533 0.08068276
0.32808971 0.32809885 0.15788002
0.07704000 0.57794908 0.15749066
0.07674426 0.32784399 0.15754170
0.82694186 0.57783044 0.15761209
0.57757222 0.07867532 0.15797555
0.57738153 0.82809852 0.15788814
0.32728993 0.07826964 0.15782370
0.82699218 0.82894809 0.15781929
0.57734539 0.57781155 0.15815634
0.57823216 0.32819229 0.15805710
0.32760387 0.57807716 0.15819537
0.82689996 0.32821880 0.15813836
0.32740655 0.82835110 0.15793513
0.07705948 0.07808090 0.15785587
0.07841737 0.82641966 0.15910980
0.82749958 0.07828953 0.15801608
0.41375823 0.40822209 0.23689814
0.41171711 0.15993247 0.23698615
0.16065564 0.40664075 0.23502308
0.66118234 0.16067024 0.23751474
0.16161772 0.65866640 0.23684811
0.90975272 0.91180157 0.23720420
0.90804342 0.66163707 0.23569728
0.66021719 0.91145312 0.23693325
0.16102678 0.15966743 0.23691435
0.90995302 0.41056186 0.23702101
0.91065766 0.16083082 0.23705940
0.66137157 0.41021202 0.23815563
0.41113466 0.91036463 0.23690554
0.41188078 0.66055645 0.23697094
0.16144412 0.91134601 0.23710259
0.66056703 0.66055367 0.23701152
0.60416602 0.33774508 0.32566213
0.45248604 0.56040434 0.30875898
0.24383546 0.50385325 0.32804630
0.11544050 0.65685927 0.32743529
0.42573622 0.59890995 0.34046676
0.15598230 0.56733771 0.31098351
0.59304625 0.34336742 0.36046734
0.34776781 0.44564084 0.38086842
0.45876528 0.48196849 0.38211568
position of ions in cartesian coordinates (Angst):
10.99198356 6.36129243 0.03256311
9.60827447 8.76256433 0.02856172
8.22298676 6.36176530 0.03714351
6.83542142 8.76198603 0.03797296
12.37818610 3.96002052 0.03491751
10.99447539 1.55970388 0.03455494
9.60818460 3.96143397 0.03360986
2.67708524 1.56104339 0.02704228
15.15180327 8.76207359 0.04171229
13.76351472 6.36217221 0.03384606
12.37766370 8.76231622 0.03445267
5.45071660 6.36084202 0.03535243
8.22149046 1.56017916 0.03369237
6.83699359 3.96072374 0.03971842
5.44977492 1.55956610 0.03536027
4.06404785 3.95975082 0.03499305
12.37803923 7.15857595 2.32779260
10.99069500 4.75746257 2.33159730
9.60561673 7.16103894 2.33022632
13.76518271 4.75838672 2.32409219
10.99250623 9.55862846 2.33096628
4.06425613 2.35711751 2.32707762
8.22295419 9.55966264 2.32389202
12.38062784 2.35569216 2.33083148
8.21938259 4.76062580 2.33599787
6.83295022 7.15671210 2.33791213
5.44984629 4.75829292 2.33259990
15.15372127 7.15580092 2.33532908
9.60899812 2.35648707 2.32890531
13.76418844 9.55846716 2.33210165
6.83427254 2.35849783 2.33330152
16.53745692 9.54801079 2.34402883
5.45629661 3.15025298 4.58679547
4.05796589 5.54919901 4.57548363
2.66824226 3.14780593 4.57696646
12.37139420 5.54805988 4.57901146
6.83961733 0.75540393 4.58957085
10.99189241 7.95101791 4.58703138
4.06251406 0.75150878 4.58515924
13.76400996 7.95917509 4.58503112
9.60403870 5.54787851 4.59482324
8.23011860 3.15115015 4.59194008
6.83665215 5.55042877 4.59595715
10.98722028 3.15140469 4.59430087
8.22184529 7.95344306 4.58839655
1.28718813 0.74969659 4.58609386
5.45062063 7.93489827 4.62252355
9.60839805 0.75169976 4.59074835
6.85025391 3.91955917 6.88246250
5.45124339 1.53559740 6.88501940
4.03536505 3.90437588 6.82798748
8.22112892 1.54268112 6.90037621
5.44312285 6.32420928 6.88100900
15.14086172 8.75469577 6.89135428
13.73513675 6.35273227 6.84757462
12.37235496 8.75135012 6.88348253
2.67039585 1.53305261 6.88293344
12.36448569 3.94202456 6.88603217
10.98792669 1.54422294 6.88714749
9.60654901 3.93866556 6.91899561
9.60476818 8.74089894 6.88267748
8.22824145 6.34235666 6.88457751
6.84191468 8.75032170 6.88840226
10.98538531 6.34232997 6.88575646
8.57060009 3.24287161 9.46127055
8.12323975 5.38074255 8.97019327
5.49646382 4.83776521 9.53053644
4.92114296 6.30685805 9.51278513
8.04012108 5.75045556 9.89138077
4.87436759 5.44731355 9.03482123
8.47848348 3.29685471 10.47244587
6.32605373 4.27883665 11.06514647
7.75805192 4.62763790 11.10138238
--------------------------------------------------------------------------------------------------------
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 4606 (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) : 0.4226002E+04 (-0.2539131E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.327980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011994 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433166
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405532.37986127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00509059
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00195161
eigenvalues EBANDS = 2473.65013553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.00209420 eV
energy without entropy = 4226.00014258 energy(sigma->0) = 4226.00144366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4331755E+04 (-0.3930477E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.327980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011994 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433166
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405532.37986127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00509059
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00183937
eigenvalues EBANDS = -1858.10461168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.75276526 eV
energy without entropy = -105.75460464 energy(sigma->0) = -105.75337839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3208708E+03 (-0.3004969E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.327980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011994 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433166
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405532.37986127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00509059
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00567398
eigenvalues EBANDS = -2178.97927553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.62359450 eV
energy without entropy = -426.62926848 energy(sigma->0) = -426.62548583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.8469317E+01 (-0.8366186E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.327980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011994 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433166
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405532.37986127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00509059
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01055982
eigenvalues EBANDS = -2187.45347884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09291197 eV
energy without entropy = -435.10347179 energy(sigma->0) = -435.09643191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2831852E+00 (-0.2823035E+00)
number of electron 674.0000010 magnetization 69.7867369
augmentation part 188.7164773 magnetization 54.6229447
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.327980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99090E+01 rms(broyden)= 0.99086E+01
rms(prec ) = 0.99765E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433166
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405532.37986127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00509059
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01065420
eigenvalues EBANDS = -2187.73675844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.37609719 eV
energy without entropy = -435.38675139 energy(sigma->0) = -435.37964859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) : 0.5742463E+02 (-0.1149189E+02)
number of electron 674.0000010 magnetization 66.4577428
augmentation part 198.5227480 magnetization 48.0286091
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.094051 electrons x Angstroem
Tr[quadrupol] -14304.156591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction -0.062138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67356E+01 rms(broyden)= 0.67354E+01
rms(prec ) = 0.69254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0650
1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58994078
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404802.85315816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.28334569
PAW double counting = 52043.03382503 -50334.19912467
entropy T*S EENTRO = 0.00024469
eigenvalues EBANDS = -2778.01505866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.95146293 eV
energy without entropy = -377.95170762 energy(sigma->0) = -377.95154450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9945
total energy-change (2. order) :-0.1208228E+03 (-0.1607179E+02)
number of electron 674.0000010 magnetization 63.3986491
augmentation part 194.4825455 magnetization 52.5418164
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.034412 electrons x Angstroem
Tr[quadrupol] -14327.112869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031304 eV
added-field ion interaction -20.920737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90014E+01 rms(broyden)= 0.90012E+01
rms(prec ) = 0.10094E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
1.4052 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.70029708
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405610.49115411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.20125151
PAW double counting = 57139.00756145 -55476.29542189
entropy T*S EENTRO = -0.00508932
eigenvalues EBANDS = -2010.10026678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.77429970 eV
energy without entropy = -498.76921038 energy(sigma->0) = -498.77260326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9929
total energy-change (2. order) : 0.9961848E+02 (-0.6178609E+01)
number of electron 674.0000011 magnetization 61.9451642
augmentation part 201.0062038 magnetization 46.8371696
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.884540 electrons x Angstroem
Tr[quadrupol] -14316.627327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022890 eV
added-field ion interaction 17.889620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46132E+01 rms(broyden)= 0.46130E+01
rms(prec ) = 0.57542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8772
1.7740 0.5625 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.51906787
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405038.65291974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99034927
PAW double counting = 60253.84765947 -58625.48663414
entropy T*S EENTRO = 0.00211575
eigenvalues EBANDS = -2491.58397619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.15581535 eV
energy without entropy = -399.15793110 energy(sigma->0) = -399.15652060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.1119332E+03 (-0.4682378E+01)
number of electron 674.0000010 magnetization 59.5501214
augmentation part 197.3903045 magnetization 46.4275021
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.162643 electrons x Angstroem
Tr[quadrupol] -14308.656306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.292623 eV
added-field ion interaction -45.091381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87861E+01 rms(broyden)= 0.87858E+01
rms(prec ) = 0.12291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
2.1917 0.7491 0.3040 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.26833337
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404912.05328788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.06884060
PAW double counting = 61011.04244181 -59387.93883309
entropy T*S EENTRO = 0.00314155
eigenvalues EBANDS = -2660.68813195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -511.08897323 eV
energy without entropy = -511.09211478 energy(sigma->0) = -511.09002041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10561
total energy-change (2. order) : 0.1196977E+03 (-0.4409354E+01)
number of electron 674.0000011 magnetization 57.9523239
augmentation part 201.4911257 magnetization 40.4678687
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 1.009699 electrons x Angstroem
Tr[quadrupol] -14316.605223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029826 eV
added-field ion interaction 20.420936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40548E+01 rms(broyden)= 0.40545E+01
rms(prec ) = 0.44738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7585
2.2964 0.7547 0.3808 0.2561 0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.04344809
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405045.28218169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.84657481
PAW double counting = 62170.60253580 -60558.33016784
entropy T*S EENTRO = -0.00062157
eigenvalues EBANDS = -2466.47940898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.39129902 eV
energy without entropy = -391.39067746 energy(sigma->0) = -391.39109183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9781
total energy-change (2. order) : 0.1763630E+02 (-0.7975598E+00)
number of electron 674.0000010 magnetization 57.0196409
augmentation part 201.5379637 magnetization 40.0696298
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.333628 electrons x Angstroem
Tr[quadrupol] -14315.599854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003256 eV
added-field ion interaction 4.756705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18601E+01 rms(broyden)= 0.18601E+01
rms(prec ) = 0.19798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
1.9750 0.8174 0.8174 0.3383 0.3103 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40578599
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405054.05768879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.17067637
PAW double counting = 62536.15179463 -60925.67447684
entropy T*S EENTRO = -0.00681995
eigenvalues EBANDS = -2421.95278932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.75499555 eV
energy without entropy = -373.74817560 energy(sigma->0) = -373.75272223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.4181679E+01 (-0.5400642E+00)
number of electron 674.0000010 magnetization 56.0974148
augmentation part 200.9926127 magnetization 39.5345960
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.008647 electrons x Angstroem
Tr[quadrupol] -14314.803549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.005713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12490E+01 rms(broyden)= 0.12489E+01
rms(prec ) = 0.13211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6993
1.9287 0.8623 0.8623 0.5257 0.3051 0.3051 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65804875
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405054.82092488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04905688
PAW double counting = 61804.39821507 -60184.25074633
entropy T*S EENTRO = -0.00311250
eigenvalues EBANDS = -2427.17573379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.93667443 eV
energy without entropy = -377.93356193 energy(sigma->0) = -377.93563693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) :-0.2738501E+01 (-0.1442178E+00)
number of electron 674.0000010 magnetization 54.1267762
augmentation part 200.8478688 magnetization 37.8671826
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.043566 electrons x Angstroem
Tr[quadrupol] -14315.108303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -0.361168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11630E+01 rms(broyden)= 0.11630E+01
rms(prec ) = 0.12336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
1.9647 0.9361 0.9361 0.7173 0.1059 0.3266 0.3266 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29111413
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405073.16823564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.82964633
PAW double counting = 61776.66497479 -60155.51526266
entropy T*S EENTRO = -0.00330067
eigenvalues EBANDS = -2409.98263382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67517516 eV
energy without entropy = -380.67187449 energy(sigma->0) = -380.67407494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10135
total energy-change (2. order) :-0.2520311E+01 (-0.7604742E-01)
number of electron 674.0000010 magnetization 51.4525434
augmentation part 200.6367678 magnetization 35.3781352
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.055567 electrons x Angstroem
Tr[quadrupol] -14316.258420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -0.626453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98784E+00 rms(broyden)= 0.98782E+00
rms(prec ) = 0.10224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7442
2.0940 1.1007 1.1007 0.8920 0.5515 0.1059 0.3134 0.3134 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02579401
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405116.12819416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.92186677
PAW double counting = 61845.82830431 -60224.38250738
entropy T*S EENTRO = -0.00581957
eigenvalues EBANDS = -2367.66345248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19548614 eV
energy without entropy = -383.18966657 energy(sigma->0) = -383.19354629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.3600248E+01 (-0.7232367E-01)
number of electron 674.0000010 magnetization 49.0318697
augmentation part 200.4504546 magnetization 33.2471779
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.008087 electrons x Angstroem
Tr[quadrupol] -14317.711840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.042914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90269E+00 rms(broyden)= 0.90267E+00
rms(prec ) = 0.96199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.1438 1.1544 1.1544 0.9599 0.5907 0.1059 0.3545 0.3023 0.3023 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60942216
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405164.66337369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.48063062
PAW double counting = 61897.25802821 -60275.72977512
entropy T*S EENTRO = -0.00617514
eigenvalues EBANDS = -2320.95301378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.79573437 eV
energy without entropy = -386.78955922 energy(sigma->0) = -386.79367599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10654
total energy-change (2. order) :-0.3109516E+01 (-0.6446650E-01)
number of electron 674.0000010 magnetization 45.1537526
augmentation part 200.3207838 magnetization 29.7590686
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.010168 electrons x Angstroem
Tr[quadrupol] -14318.623517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.023619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70556E+00 rms(broyden)= 0.70554E+00
rms(prec ) = 0.76268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
1.8039 1.8039 1.0860 0.8664 0.8664 0.6926 0.1059 0.3160 0.3160 0.2808
0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67595415
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405195.74500736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.48167488
PAW double counting = 61874.84305095 -60253.12811157
entropy T*S EENTRO = -0.00777200
eigenvalues EBANDS = -2291.23356146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.90525003 eV
energy without entropy = -389.89747803 energy(sigma->0) = -389.90265936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11912
total energy-change (2. order) :-0.5314021E+01 (-0.1748574E+00)
number of electron 674.0000010 magnetization 40.8074336
augmentation part 200.1737120 magnetization 26.5634107
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.079307 electrons x Angstroem
Tr[quadrupol] -14319.498333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 0.289020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72234E+00 rms(broyden)= 0.72231E+00
rms(prec ) = 0.76705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8220
2.3977 2.3977 0.9141 0.9141 0.9692 0.7027 0.1059 0.3673 0.3133 0.3133
0.2554 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94117395
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405221.66539276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.39108292
PAW double counting = 61717.57365754 -60094.78555596
entropy T*S EENTRO = -0.00985725
eigenvalues EBANDS = -2268.87290201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.21927120 eV
energy without entropy = -395.20941394 energy(sigma->0) = -395.21598544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12049
total energy-change (2. order) :-0.4647322E+01 (-0.1894385E+00)
number of electron 674.0000010 magnetization 38.2527468
augmentation part 200.1145294 magnetization 25.5220300
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.183516 electrons x Angstroem
Tr[quadrupol] -14319.755817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000985 eV
added-field ion interaction -5.354193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72768E+00 rms(broyden)= 0.72767E+00
rms(prec ) = 0.83420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8113
2.5490 2.5490 0.9313 0.9313 0.8254 0.8254 0.1059 0.3795 0.3795 0.3023
0.3023 0.2534 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.29715921
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405235.84731321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.74624008
PAW double counting = 61533.47615956 -59909.22595115
entropy T*S EENTRO = -0.01355551
eigenvalues EBANDS = -2252.50785418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.86659283 eV
energy without entropy = -399.85303732 energy(sigma->0) = -399.86207433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11242
total energy-change (2. order) :-0.2511896E+01 (-0.7396194E-01)
number of electron 674.0000010 magnetization 35.3884591
augmentation part 200.1107862 magnetization 23.7818829
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.196811 electrons x Angstroem
Tr[quadrupol] -14319.789582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001133 eV
added-field ion interaction -8.678136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67357E+00 rms(broyden)= 0.67356E+00
rms(prec ) = 0.75139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
2.6425 2.6425 0.9817 0.9817 0.7943 0.7943 0.4591 0.4591 0.1059 0.3066
0.3066 0.2775 0.2212 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.97306842
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405234.97994220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.07355154
PAW double counting = 61464.68348123 -59839.83551676
entropy T*S EENTRO = -0.02102803
eigenvalues EBANDS = -2251.48062520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.37848863 eV
energy without entropy = -402.35746061 energy(sigma->0) = -402.37147929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11602
total energy-change (2. order) :-0.2501802E+01 (-0.7602253E-01)
number of electron 674.0000010 magnetization 30.6393806
augmentation part 200.0817894 magnetization 20.2577433
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.178096 electrons x Angstroem
Tr[quadrupol] -14319.936289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000928 eV
added-field ion interaction -7.852936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58250E+00 rms(broyden)= 0.58249E+00
rms(prec ) = 0.62396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8466
3.3729 2.4159 1.1804 1.1804 0.7124 0.7124 0.6922 0.6922 0.1059 0.3393
0.3137 0.3137 0.2572 0.2125 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.79847390
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405230.59825480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.22692740
PAW double counting = 61431.03487100 -59806.03320351
entropy T*S EENTRO = -0.01542845
eigenvalues EBANDS = -2257.50219870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.88029079 eV
energy without entropy = -404.86486234 energy(sigma->0) = -404.87514798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12431
total energy-change (2. order) :-0.3374128E+01 (-0.1350671E+00)
number of electron 674.0000010 magnetization 23.7727811
augmentation part 200.0547539 magnetization 14.8714395
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.175276 electrons x Angstroem
Tr[quadrupol] -14320.015118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000899 eV
added-field ion interaction -8.251567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48913E+00 rms(broyden)= 0.48912E+00
rms(prec ) = 0.54133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
6.5958 2.1170 1.4329 1.4329 0.8503 0.8503 0.8306 0.5544 0.5544 0.1059
0.3203 0.3203 0.3088 0.2581 0.2116 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39987231
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405219.94885895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.43842962
PAW double counting = 61435.31026238 -59811.03253938
entropy T*S EENTRO = -0.01130016
eigenvalues EBANDS = -2267.61880656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.25441836 eV
energy without entropy = -408.24311821 energy(sigma->0) = -408.25065164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13292
total energy-change (2. order) :-0.3498405E+01 (-0.2093014E+00)
number of electron 674.0000010 magnetization 21.0663960
augmentation part 200.0522433 magnetization 15.3301561
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.148405 electrons x Angstroem
Tr[quadrupol] -14320.094183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000644 eV
added-field ion interaction -6.100952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58257E+00 rms(broyden)= 0.58255E+00
rms(prec ) = 0.62804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
7.5084 2.1231 1.5149 1.5149 0.8815 0.8815 0.7958 0.5783 0.5783 0.1059
0.3274 0.3274 0.2975 0.2625 0.2098 0.2098 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.55074182
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405197.25698340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.45006999
PAW double counting = 61445.18316273 -59822.02536221
entropy T*S EENTRO = -0.02859676
eigenvalues EBANDS = -2291.83437785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75282331 eV
energy without entropy = -411.72422655 energy(sigma->0) = -411.74329106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10954
total energy-change (2. order) :-0.1514404E+01 (-0.2591265E-01)
number of electron 674.0000010 magnetization 21.4513796
augmentation part 200.0506567 magnetization 17.0654167
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.127746 electrons x Angstroem
Tr[quadrupol] -14319.871508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000477 eV
added-field ion interaction -4.870516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57560E+00 rms(broyden)= 0.57559E+00
rms(prec ) = 0.61418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
7.3759 2.1022 1.4936 1.4936 0.8708 0.8708 0.8077 0.5809 0.5809 0.1059
0.3287 0.3287 0.2946 0.2716 0.2428 0.2120 0.1927 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.78134413
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405180.25167999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93452548
PAW double counting = 61427.34731000 -59804.43979749
entropy T*S EENTRO = -0.02279929
eigenvalues EBANDS = -2309.82465239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26722717 eV
energy without entropy = -413.24442788 energy(sigma->0) = -413.25962741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.1822543E+00 (-0.2228588E-02)
number of electron 674.0000010 magnetization 22.4992671
augmentation part 200.0533315 magnetization 17.9078767
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.129789 electrons x Angstroem
Tr[quadrupol] -14319.913906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction -4.948410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57437E+00 rms(broyden)= 0.57437E+00
rms(prec ) = 0.61258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
7.2716 2.0987 1.4845 1.4845 0.8680 0.8680 0.5834 0.8088 0.5822 0.5822
0.1059 0.3316 0.3316 0.2833 0.2833 0.2430 0.2121 0.1913 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.70343448
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405183.11843665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76263421
PAW double counting = 61431.45733256 -59808.53373329
entropy T*S EENTRO = -0.02459726
eigenvalues EBANDS = -2306.90463788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44948148 eV
energy without entropy = -413.42488421 energy(sigma->0) = -413.44128239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) : 0.2232344E+00 (-0.2386176E-02)
number of electron 674.0000010 magnetization 23.0437854
augmentation part 200.0518351 magnetization 17.8655385
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.131045 electrons x Angstroem
Tr[quadrupol] -14320.037164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000502 eV
added-field ion interaction -4.996295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54694E+00 rms(broyden)= 0.54694E+00
rms(prec ) = 0.57870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
7.1779 2.1042 1.4856 1.4856 0.9409 0.8700 0.8700 0.8010 0.5798 0.5798
0.3310 0.3310 0.1059 0.2910 0.2663 0.2230 0.2230 0.2113 0.2113 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.65553984
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405189.60578867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00337913
PAW double counting = 61438.63389193 -59815.62964416
entropy T*S EENTRO = -0.02865556
eigenvalues EBANDS = -2300.46349200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22624712 eV
energy without entropy = -413.19759156 energy(sigma->0) = -413.21669527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.1518149E-01 (-0.6503922E-03)
number of electron 674.0000010 magnetization 26.3583805
augmentation part 200.0476448 magnetization 20.8771325
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.131437 electrons x Angstroem
Tr[quadrupol] -14320.071740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000505 eV
added-field ion interaction -5.011228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53546E+00 rms(broyden)= 0.53546E+00
rms(prec ) = 0.56689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
6.9794 2.8627 2.0899 1.5236 1.5236 0.8855 0.8855 0.7397 0.5620 0.5620
0.5356 0.5356 0.1059 0.3243 0.3243 0.3027 0.2819 0.2533 0.2119 0.1932
0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.64060388
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405191.61342751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03173849
PAW double counting = 61440.92664611 -59817.89451079
entropy T*S EENTRO = -0.02959368
eigenvalues EBANDS = -2298.48104450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21106563 eV
energy without entropy = -413.18147195 energy(sigma->0) = -413.20120107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13643
total energy-change (2. order) : 0.2307274E+00 (-0.7729246E-02)
number of electron 674.0000010 magnetization 30.7669827
augmentation part 200.0696482 magnetization 23.3306477
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.136011 electrons x Angstroem
Tr[quadrupol] -14320.115430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000541 eV
added-field ion interaction -5.185626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47959E+00
rms(prec ) = 0.51123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
7.3907 5.2121 1.8696 1.6553 1.6553 0.9198 0.9198 0.7264 0.7264 0.7426
0.6156 0.6156 0.1059 0.3391 0.3391 0.3073 0.3073 0.2581 0.2550 0.2118
0.1934 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.46617086
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405196.54807460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41710749
PAW double counting = 61464.75744619 -59841.84808997
entropy T*S EENTRO = -0.02101209
eigenvalues EBANDS = -2293.41240845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98033821 eV
energy without entropy = -412.95932612 energy(sigma->0) = -412.97333418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15575
total energy-change (2. order) : 0.4484785E-01 (-0.2409753E-01)
number of electron 674.0000010 magnetization 34.0737905
augmentation part 200.1405166 magnetization 24.7355417
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.139697 electrons x Angstroem
Tr[quadrupol] -14319.735145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000571 eV
added-field ion interaction -5.326169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55968E+00 rms(broyden)= 0.55967E+00
rms(prec ) = 0.58288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
7.0459 6.9100 1.8511 1.8511 1.5616 0.9612 0.9612 0.7595 0.7595 0.7520
0.6189 0.6189 0.1059 0.3471 0.3471 0.3045 0.3045 0.2608 0.2608 0.2118
0.2314 0.1932 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.32559790
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405181.62230056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.87563390
PAW double counting = 61531.42691201 -59909.31982493
entropy T*S EENTRO = -0.00878021
eigenvalues EBANDS = -2307.82125083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93549036 eV
energy without entropy = -412.92671015 energy(sigma->0) = -412.93256363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13520
total energy-change (2. order) : 0.3600242E+00 (-0.5207255E-02)
number of electron 674.0000010 magnetization 29.3761885
augmentation part 200.1554322 magnetization 19.3622538
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.141197 electrons x Angstroem
Tr[quadrupol] -14319.553830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000583 eV
added-field ion interaction -5.383362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70078E+00 rms(broyden)= 0.70078E+00
rms(prec ) = 0.72001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
7.6470 5.2910 1.7602 1.7204 1.7204 0.9313 0.9313 0.7601 0.7601 0.7393
0.6205 0.6205 0.3397 0.1059 0.3515 0.3515 0.3079 0.3079 0.2760 0.2572
0.2450 0.2118 0.1933 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.26839287
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405176.23312640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47529251
PAW double counting = 61571.89195269 -59950.15814013
entropy T*S EENTRO = -0.00166756
eigenvalues EBANDS = -2313.02669254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57546620 eV
energy without entropy = -412.57379864 energy(sigma->0) = -412.57491034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13419
total energy-change (2. order) :-0.1027773E+01 (-0.7253427E-02)
number of electron 674.0000010 magnetization 21.4978506
augmentation part 200.1450351 magnetization 12.5020527
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.131061 electrons x Angstroem
Tr[quadrupol] -14319.606979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction -4.996890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51715E+00 rms(broyden)= 0.51715E+00
rms(prec ) = 0.53438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
9.9608 2.3155 2.3155 1.9075 1.6966 1.6966 0.8854 0.8854 0.8950 0.8950
0.6387 0.6036 0.6036 0.5133 0.1059 0.3558 0.3146 0.3146 0.3031 0.2606
0.2543 0.1933 0.2118 0.2107 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.65494515
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405174.08160255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13732541
PAW double counting = 61522.82281909 -59900.72042838
entropy T*S EENTRO = -0.00859849
eigenvalues EBANDS = -2315.61622167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60323906 eV
energy without entropy = -413.59464058 energy(sigma->0) = -413.60037290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15985
total energy-change (2. order) :-0.4897744E+00 (-0.2848180E-01)
number of electron 674.0000010 magnetization 14.1830813
augmentation part 200.1078654 magnetization 8.4398697
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.087787 electrons x Angstroem
Tr[quadrupol] -14319.214523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction -3.085102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48845E+00 rms(broyden)= 0.48842E+00
rms(prec ) = 0.49274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
12.9561 2.6588 2.6588 1.9331 1.7743 1.7743 0.9926 0.9926 0.8582 0.8582
0.5811 0.5811 0.5800 0.5800 0.1059 0.3914 0.3269 0.3269 0.3032 0.3032
0.2563 0.2540 0.2118 0.1730 0.1933 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56701069
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405150.69331975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18725427
PAW double counting = 61454.32291419 -59831.91383639
entropy T*S EENTRO = -0.03118234
eigenvalues EBANDS = -2340.74037652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09301348 eV
energy without entropy = -414.06183114 energy(sigma->0) = -414.08261937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15517
total energy-change (2. order) :-0.5674399E+00 (-0.2206342E-01)
number of electron 674.0000010 magnetization 6.4142182
augmentation part 200.0758396 magnetization 4.0615009
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.034092 electrons x Angstroem
Tr[quadrupol] -14318.377808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -0.994655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52974E+00 rms(broyden)= 0.52971E+00
rms(prec ) = 0.53253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
15.6250 2.7452 2.7452 1.9695 1.7625 1.7625 1.0348 1.0348 0.8409 0.8409
0.6230 0.6230 0.5019 0.5019 0.4690 0.1059 0.3420 0.3420 0.3009 0.3009
0.2738 0.2609 0.2482 0.2118 0.1730 0.1933 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65764859
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405115.00202001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24074287
PAW double counting = 61417.62273911 -59795.46066744
entropy T*S EENTRO = 0.00024449
eigenvalues EBANDS = -2377.92766333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66045335 eV
energy without entropy = -414.66069784 energy(sigma->0) = -414.66053484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15034
total energy-change (2. order) :-0.8560035E+00 (-0.1867482E-01)
number of electron 674.0000010 magnetization 5.1764409
augmentation part 200.1145426 magnetization 4.1120508
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.002776 electrons x Angstroem
Tr[quadrupol] -14317.670728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.072701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25112E+00 rms(broyden)= 0.25110E+00
rms(prec ) = 0.26417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
15.8141 2.7527 2.7527 1.9739 1.7519 1.7519 1.0339 1.0339 0.8395 0.8395
0.6198 0.6198 0.5140 0.5140 0.4355 0.1059 0.3355 0.3355 0.2962 0.2962
0.2562 0.2562 0.2117 0.1999 0.1999 0.1735 0.1876 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72503805
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405084.31409264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14920818
PAW double counting = 61382.09285857 -59760.23340167
entropy T*S EENTRO = 0.01181915
eigenvalues EBANDS = -2409.15640881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51645682 eV
energy without entropy = -415.52827597 energy(sigma->0) = -415.52039653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10646
total energy-change (2. order) :-0.2630536E+00 (-0.8342079E-03)
number of electron 674.0000010 magnetization 5.2777206
augmentation part 200.1235561 magnetization 4.4356011
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.005896 electrons x Angstroem
Tr[quadrupol] -14317.514387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.154441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21353E+00 rms(broyden)= 0.21353E+00
rms(prec ) = 0.22677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
15.8733 2.8203 2.8203 1.9389 1.7634 1.7634 1.0173 1.0173 0.8364 0.8364
0.4971 0.4971 0.6115 0.6115 0.5528 0.5528 0.4278 0.1059 0.3362 0.3362
0.3042 0.3042 0.2745 0.2584 0.2503 0.2118 0.1730 0.1932 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80677777
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405077.75467198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85253904
PAW double counting = 61379.79598193 -59757.96731590
entropy T*S EENTRO = 0.00678537
eigenvalues EBANDS = -2415.72812901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77951041 eV
energy without entropy = -415.78629578 energy(sigma->0) = -415.78177220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.3331033E-01 (-0.4353768E-03)
number of electron 674.0000010 magnetization 4.6600273
augmentation part 200.1285970 magnetization 3.8299297
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.006425 electrons x Angstroem
Tr[quadrupol] -14317.380786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.168280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20766E+00 rms(broyden)= 0.20766E+00
rms(prec ) = 0.22202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
17.3468 2.9143 2.9143 1.9075 1.9075 1.7217 1.0606 1.0606 0.9244 0.9244
0.7836 0.7836 0.6071 0.6071 0.5474 0.5474 0.5059 0.1059 0.3420 0.3420
0.3092 0.3092 0.2915 0.2574 0.2518 0.2118 0.1730 0.1943 0.1929 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82061627
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405073.36463672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80858704
PAW double counting = 61391.23292384 -59769.45614516
entropy T*S EENTRO = 0.00695749
eigenvalues EBANDS = -2420.06964587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81282074 eV
energy without entropy = -415.81977824 energy(sigma->0) = -415.81513991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12672
total energy-change (2. order) :-0.1819030E+00 (-0.1888946E-02)
number of electron 674.0000010 magnetization 1.7120811
augmentation part 200.1509844 magnetization 1.0644110
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.023205 electrons x Angstroem
Tr[quadrupol] -14316.712353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.469317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16723E+00 rms(broyden)= 0.16723E+00
rms(prec ) = 0.18212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
20.8492 2.6667 2.6667 2.2442 2.2442 1.4147 1.4147 1.4424 0.8972 0.8972
0.7366 0.7366 0.6220 0.5887 0.5887 0.5523 0.5523 0.1059 0.3848 0.3530
0.3128 0.3128 0.3132 0.2797 0.2559 0.2526 0.2118 0.1932 0.1941 0.1730
0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12163893
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405050.63448809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50766726
PAW double counting = 61431.08683924 -59809.65181381
entropy T*S EENTRO = 0.00448043
eigenvalues EBANDS = -2442.63757006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99472374 eV
energy without entropy = -415.99920416 energy(sigma->0) = -415.99621721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13861
total energy-change (2. order) :-0.2144144E+00 (-0.3923687E-02)
number of electron 674.0000010 magnetization -0.0617593
augmentation part 200.2143014 magnetization -0.0378948
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.058373 electrons x Angstroem
Tr[quadrupol] -14315.657531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction 0.658094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13796E+00 rms(broyden)= 0.13796E+00
rms(prec ) = 0.15187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
22.7073 2.5461 2.5461 2.4424 2.4424 1.4661 1.3860 1.3860 0.9613 0.9613
0.7858 0.7858 0.6471 0.6471 0.6387 0.5699 0.5028 0.5028 0.1059 0.3565
0.3328 0.3123 0.3123 0.3093 0.2650 0.2562 0.2510 0.2118 0.1932 0.1940
0.1731 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31033187
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -405011.79000583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02361698
PAW double counting = 61464.88408959 -59844.01869470
entropy T*S EENTRO = 0.00036938
eigenvalues EBANDS = -2480.82736778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20913812 eV
energy without entropy = -416.20950750 energy(sigma->0) = -416.20926125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12432
total energy-change (2. order) :-0.1353712E+00 (-0.1584789E-02)
number of electron 674.0000010 magnetization 0.5059152
augmentation part 200.2310443 magnetization 0.8856814
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.098216 electrons x Angstroem
Tr[quadrupol] -14315.266624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction 4.330736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13975E+00 rms(broyden)= 0.13975E+00
rms(prec ) = 0.14222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
22.5543 2.5928 2.5928 2.5413 2.5413 1.5421 1.2822 1.2822 1.0474 1.0474
0.8254 0.8254 0.6501 0.6501 0.6787 0.6516 0.4961 0.4961 0.1059 0.3739
0.3368 0.3368 0.3088 0.3088 0.2926 0.2744 0.2553 0.2523 0.2118 0.1932
0.1941 0.1730 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.98279198
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404992.47881864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77823968
PAW double counting = 61462.66774039 -59841.83178875
entropy T*S EENTRO = 0.00323744
eigenvalues EBANDS = -2503.67443383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34450937 eV
energy without entropy = -416.34774681 energy(sigma->0) = -416.34558852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11622
total energy-change (2. order) :-0.2302174E+00 (-0.1294327E-02)
number of electron 674.0000010 magnetization 1.0429847
augmentation part 200.2181452 magnetization 1.2869219
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.108834 electrons x Angstroem
Tr[quadrupol] -14314.987038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction 6.422514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83535E-01 rms(broyden)= 0.83534E-01
rms(prec ) = 0.85436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
22.5913 2.6272 2.6272 2.6180 2.6180 1.5277 1.2930 1.2930 1.1606 0.9410
0.9410 0.8649 0.8649 0.6496 0.6496 0.6235 0.5155 0.5155 0.5542 0.1059
0.3627 0.3627 0.3135 0.3135 0.3055 0.2960 0.2620 0.2561 0.2512 0.2118
0.1932 0.1941 0.1730 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.07450474
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404982.14399953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53245332
PAW double counting = 61470.29214540 -59849.28537907
entropy T*S EENTRO = 0.00121299
eigenvalues EBANDS = -2516.25418695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57472674 eV
energy without entropy = -416.57593972 energy(sigma->0) = -416.57513107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12318
total energy-change (2. order) :-0.9071989E-01 (-0.2019750E-02)
number of electron 674.0000010 magnetization 0.7443015
augmentation part 200.2170067 magnetization 0.8605813
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.104676 electrons x Angstroem
Tr[quadrupol] -14314.594787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000321 eV
added-field ion interaction 6.801757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84214E-01 rms(broyden)= 0.84213E-01
rms(prec ) = 0.88863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
22.9200 2.6144 2.6144 2.6219 2.6219 1.5433 1.5433 1.1796 1.1796 0.9782
0.9782 0.8564 0.8564 0.6643 0.6643 0.6011 0.6011 0.5102 0.5102 0.1059
0.3652 0.3652 0.3160 0.3160 0.3045 0.3045 0.2697 0.2562 0.2531 0.2118
0.2313 0.1932 0.1941 0.1730 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45377390
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404970.76987844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44209559
PAW double counting = 61470.67713490 -59849.45110396
entropy T*S EENTRO = -0.00046515
eigenvalues EBANDS = -2528.22552583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66544662 eV
energy without entropy = -416.66498147 energy(sigma->0) = -416.66529157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) :-0.9381606E-01 (-0.7339883E-03)
number of electron 674.0000010 magnetization 0.1414957
augmentation part 200.2186190 magnetization 0.2981478
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.101738 electrons x Angstroem
Tr[quadrupol] -14314.351360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction 6.610853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64175E-01 rms(broyden)= 0.64174E-01
rms(prec ) = 0.67015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
23.3426 2.5994 2.5994 2.6092 2.6092 2.1527 1.5097 1.1025 1.1025 1.0529
1.0529 0.8298 0.8298 0.6945 0.6945 0.5985 0.5985 0.5802 0.5132 0.5132
0.1059 0.3723 0.3562 0.3122 0.3122 0.3178 0.2971 0.2637 0.2557 0.2511
0.2118 0.1932 0.1941 0.1730 0.1720 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.26288764
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404963.52720126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34433613
PAW double counting = 61461.07329920 -59839.68231974
entropy T*S EENTRO = -0.00032970
eigenvalues EBANDS = -2535.43845733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75926268 eV
energy without entropy = -416.75893298 energy(sigma->0) = -416.75915278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.1180274E+00 (-0.6910366E-03)
number of electron 674.0000010 magnetization -0.1974633
augmentation part 200.2176280 magnetization 0.0519188
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.100599 electrons x Angstroem
Tr[quadrupol] -14314.142627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 6.536851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63186E-01 rms(broyden)= 0.63185E-01
rms(prec ) = 0.68534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
23.5280 2.6049 2.6049 3.0937 2.6220 2.6220 1.4559 1.2162 1.2162 1.0363
1.0363 0.8350 0.8350 0.7558 0.7558 0.6394 0.6394 0.5865 0.5134 0.5134
0.1059 0.3810 0.3603 0.3172 0.3172 0.3115 0.3115 0.2867 0.2610 0.2555
0.2509 0.2118 0.1932 0.1941 0.1730 0.1721 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.18889286
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404957.23710860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23270035
PAW double counting = 61446.76386185 -59825.19052239
entropy T*S EENTRO = 0.00074761
eigenvalues EBANDS = -2541.84438413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87729008 eV
energy without entropy = -416.87803770 energy(sigma->0) = -416.87753929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12349
total energy-change (2. order) :-0.7322826E-01 (-0.1581606E-02)
number of electron 674.0000010 magnetization -0.0075334
augmentation part 200.2095693 magnetization 0.2492119
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.088559 electrons x Angstroem
Tr[quadrupol] -14313.742390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction 5.490280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69887E-01 rms(broyden)= 0.69886E-01
rms(prec ) = 0.76275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
23.4527 3.8803 2.6092 2.6092 2.5339 2.5339 1.4686 1.2565 1.2565 1.0710
1.0710 0.8508 0.8508 0.7699 0.7699 0.6608 0.6608 0.5133 0.5133 0.5531
0.5531 0.1059 0.3707 0.3480 0.3271 0.3110 0.3110 0.2984 0.2746 0.2573
0.2562 0.2503 0.2118 0.1932 0.1941 0.1730 0.1721 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.14238831
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404946.98197287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17252022
PAW double counting = 61435.21710681 -59813.40860460
entropy T*S EENTRO = 0.00109230
eigenvalues EBANDS = -2551.30157090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95051835 eV
energy without entropy = -416.95161065 energy(sigma->0) = -416.95088245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11818
total energy-change (2. order) :-0.3526314E-01 (-0.9113281E-03)
number of electron 674.0000010 magnetization 0.1657702
augmentation part 200.2068440 magnetization 0.3339743
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.076013 electrons x Angstroem
Tr[quadrupol] -14313.428921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 4.485657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53074E-01 rms(broyden)= 0.53074E-01
rms(prec ) = 0.57137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
23.4580 4.6827 2.6075 2.6075 2.4890 2.4890 1.7381 1.2173 1.2173 1.0823
1.0823 0.8474 0.8474 0.8749 0.8749 0.7138 0.7138 0.5989 0.5989 0.5110
0.5110 0.1059 0.3836 0.3551 0.3551 0.3130 0.3130 0.3100 0.3002 0.2118
0.2666 0.2566 0.2518 0.2487 0.1932 0.1941 0.1730 0.1721 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.13782530
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404938.96612645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12608725
PAW double counting = 61438.58997042 -59816.76213288
entropy T*S EENTRO = 0.00056559
eigenvalues EBANDS = -2558.32049309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98578149 eV
energy without entropy = -416.98634708 energy(sigma->0) = -416.98597002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12084
total energy-change (2. order) :-0.8090198E-01 (-0.9776220E-03)
number of electron 674.0000010 magnetization 0.0810650
augmentation part 200.2145443 magnetization 0.1473444
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.060651 electrons x Angstroem
Tr[quadrupol] -14313.057155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 3.217235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30710E-01 rms(broyden)= 0.30709E-01
rms(prec ) = 0.32627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
23.5458 5.5862 2.6066 2.6066 2.5798 2.5798 2.0162 1.1042 1.1042 1.1271
1.1271 0.9905 0.9020 0.9020 0.8373 0.8373 0.6129 0.6129 0.6264 0.5112
0.5112 0.5176 0.1059 0.4010 0.3623 0.3273 0.3273 0.3114 0.3114 0.2922
0.2118 0.2670 0.2557 0.2524 0.2469 0.1932 0.1941 0.1730 0.1721 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86946514
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404928.56961187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00687305
PAW double counting = 61446.42167717 -59824.72417541
entropy T*S EENTRO = 0.00021527
eigenvalues EBANDS = -2567.27964918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06668347 eV
energy without entropy = -417.06689874 energy(sigma->0) = -417.06675523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.6286941E-01 (-0.3707964E-03)
number of electron 674.0000010 magnetization 0.0195809
augmentation part 200.2192467 magnetization 0.0672048
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.052162 electrons x Angstroem
Tr[quadrupol] -14312.866864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 2.611297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21869E-01 rms(broyden)= 0.21868E-01
rms(prec ) = 0.23074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
23.5655 7.4001 2.6062 2.6062 2.6197 2.6197 2.1626 1.1052 1.1052 1.1373
1.1373 1.0573 1.0078 1.0078 0.8408 0.8408 0.6683 0.6683 0.5913 0.5913
0.5116 0.5116 0.4497 0.1059 0.3637 0.3534 0.3118 0.3118 0.3237 0.3031
0.2947 0.2118 0.2643 0.2556 0.2521 0.2451 0.1932 0.1941 0.1730 0.1721
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26355528
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404923.01222145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92296352
PAW double counting = 61450.42818001 -59828.82404446
entropy T*S EENTRO = 0.00023493
eigenvalues EBANDS = -2572.11674308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12955288 eV
energy without entropy = -417.12978782 energy(sigma->0) = -417.12963119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11251
total energy-change (2. order) :-0.7668351E-01 (-0.2415448E-03)
number of electron 674.0000010 magnetization -0.0132240
augmentation part 200.2199745 magnetization 0.0181864
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.041058 electrons x Angstroem
Tr[quadrupol] -14312.705883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 1.932888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14739E-01 rms(broyden)= 0.14738E-01
rms(prec ) = 0.15465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
23.5440 8.9590 2.6071 2.6071 2.5768 2.5768 2.1275 1.2853 1.0949 1.0949
1.1368 1.1368 1.0659 1.0659 0.8401 0.8401 0.7228 0.7228 0.6163 0.6163
0.5115 0.5115 0.5422 0.1059 0.3851 0.3502 0.3502 0.3120 0.3120 0.3174
0.2985 0.2118 0.2763 0.2648 0.2556 0.2517 0.2445 0.1932 0.1941 0.1730
0.1721 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58517673
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404918.85612071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83585659
PAW double counting = 61455.25580770 -59833.72427588
entropy T*S EENTRO = -0.00010970
eigenvalues EBANDS = -2575.51109350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20623640 eV
energy without entropy = -417.20612670 energy(sigma->0) = -417.20619983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.6526967E-01 (-0.6166314E-04)
number of electron 674.0000010 magnetization -0.0797779
augmentation part 200.2178172 magnetization -0.0527085
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.032500 electrons x Angstroem
Tr[quadrupol] -14312.646475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.433045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10374E-01 rms(broyden)= 0.10373E-01
rms(prec ) = 0.11274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
23.5986 10.0556 2.6078 2.6078 2.5321 2.5321 2.0167 2.0167 1.1018 1.1018
1.1377 1.1377 1.0257 1.0257 0.8404 0.8404 0.7398 0.7398 0.6483 0.6483
0.5113 0.5113 0.5587 0.1059 0.4388 0.3624 0.3624 0.3118 0.3118 0.3250
0.3250 0.2949 0.2118 0.2711 0.2607 0.2560 0.2512 0.2434 0.1932 0.1941
0.1730 0.1721 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08535191
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404917.73866606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77390439
PAW double counting = 61456.59389239 -59835.07323114
entropy T*S EENTRO = -0.00012554
eigenvalues EBANDS = -2576.12115438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27150606 eV
energy without entropy = -417.27138052 energy(sigma->0) = -417.27146422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.4208309E-01 (-0.2895010E-04)
number of electron 674.0000010 magnetization -0.1103952
augmentation part 200.2167256 magnetization -0.0775331
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.025066 electrons x Angstroem
Tr[quadrupol] -14312.631384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.030476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84400E-02 rms(broyden)= 0.84397E-02
rms(prec ) = 0.88513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
23.5621 11.0034 2.6073 2.6073 2.5156 2.5156 2.1723 2.1723 1.1007 1.1007
1.1211 1.1211 1.0967 1.0967 0.8404 0.8404 0.8458 0.6948 0.6948 0.5115
0.5115 0.6028 0.6028 0.5966 0.1059 0.3906 0.3564 0.3564 0.3120 0.3120
0.3224 0.3024 0.2972 0.2118 0.2652 0.2578 0.2553 0.2511 0.2432 0.1932
0.1941 0.1730 0.1721 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68279526
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404917.83529379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73959868
PAW double counting = 61455.64793102 -59834.12547033
entropy T*S EENTRO = -0.00021436
eigenvalues EBANDS = -2575.63145801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31358916 eV
energy without entropy = -417.31337480 energy(sigma->0) = -417.31351770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9635
total energy-change (2. order) :-0.1360489E-01 (-0.1250720E-04)
number of electron 674.0000010 magnetization -0.0954582
augmentation part 200.2166915 magnetization -0.0595251
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.019552 electrons x Angstroem
Tr[quadrupol] -14312.632714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.745442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78260E-02 rms(broyden)= 0.78258E-02
rms(prec ) = 0.81014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
23.1028 11.4574 2.6156 2.6156 2.4687 2.4687 1.7918 1.7918 1.2207 1.2207
0.8722 0.8722 0.7825 0.7825 0.6809 0.6809 0.4822 0.4822 0.5471 0.5471
0.4040 0.3901 0.3551 0.3551 0.3481 0.1671 0.1714 0.1727 0.1905 0.1948
0.1984 0.2124 0.3076 0.2975 0.2863 0.2660 0.2411 0.2544 0.2544 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39776839
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404918.18602965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72984932
PAW double counting = 61455.34148636 -59833.82299704
entropy T*S EENTRO = -0.00015168
eigenvalues EBANDS = -2574.99564212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32719405 eV
energy without entropy = -417.32704237 energy(sigma->0) = -417.32714349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8714
total energy-change (2. order) :-0.4556254E-02 (-0.5688899E-05)
number of electron 674.0000010 magnetization -0.0787061
augmentation part 200.2166647 magnetization -0.0470630
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.014308 electrons x Angstroem
Tr[quadrupol] -14312.643916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.502827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57104E-02 rms(broyden)= 0.57102E-02
rms(prec ) = 0.60319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
23.2030 11.7350 2.6099 2.6099 2.5125 2.5125 1.9765 1.5494 1.3522 1.3522
0.8827 0.8827 0.8174 0.8174 0.7172 0.7172 0.4843 0.4843 0.5691 0.5691
0.5342 0.3840 0.3840 0.3622 0.3622 0.3239 0.1672 0.1713 0.1730 0.1914
0.1943 0.2080 0.2144 0.3075 0.2971 0.2775 0.2630 0.2417 0.2526 0.2526
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15515907
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404918.86638130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73037183
PAW double counting = 61455.28320640 -59833.76325940
entropy T*S EENTRO = -0.00016270
eigenvalues EBANDS = -2574.07920658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33175030 eV
energy without entropy = -417.33158760 energy(sigma->0) = -417.33169607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7751
total energy-change (2. order) :-0.2359290E-02 (-0.3009683E-05)
number of electron 674.0000010 magnetization -0.0631488
augmentation part 200.2165083 magnetization -0.0383003
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.010413 electrons x Angstroem
Tr[quadrupol] -14312.658139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.334879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48416E-02 rms(broyden)= 0.48415E-02
rms(prec ) = 0.52950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
23.2223 11.8450 2.5991 2.5991 2.5605 2.5605 2.1145 1.5255 1.5255 0.8971
0.8971 1.0541 0.8672 0.8672 0.7662 0.7662 0.4864 0.4864 0.6320 0.5609
0.5609 0.4101 0.3748 0.3748 0.3660 0.3660 0.3230 0.1672 0.1713 0.1730
0.1913 0.1943 0.2034 0.2132 0.3065 0.2972 0.2744 0.2638 0.2389 0.2527
0.2527 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98721382
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404919.54924026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73117709
PAW double counting = 61455.21198304 -59833.69592384
entropy T*S EENTRO = -0.00017918
eigenvalues EBANDS = -2573.22766262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33410959 eV
energy without entropy = -417.33393042 energy(sigma->0) = -417.33404987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7075
total energy-change (2. order) :-0.1402727E-02 (-0.1889682E-05)
number of electron 674.0000010 magnetization -0.0254045
augmentation part 200.2164396 magnetization -0.0068252
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.007260 electrons x Angstroem
Tr[quadrupol] -14312.674415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.211826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38381E-02 rms(broyden)= 0.38379E-02
rms(prec ) = 0.41079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
23.1912 11.9766 2.5841 2.5841 2.6371 2.4629 2.4629 1.5568 1.5568 1.1631
1.1631 0.8881 0.8881 0.8112 0.8112 0.7044 0.7044 0.4833 0.4833 0.5873
0.5438 0.5438 0.3941 0.3941 0.3616 0.3616 0.3384 0.1664 0.1699 0.1724
0.1798 0.1937 0.1937 0.2123 0.3112 0.3005 0.2947 0.2706 0.2630 0.2534
0.2534 0.2395 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86416215
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404920.26753782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73276100
PAW double counting = 61454.98457874 -59833.47238071
entropy T*S EENTRO = -0.00018317
eigenvalues EBANDS = -2572.38543487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33551232 eV
energy without entropy = -417.33532915 energy(sigma->0) = -417.33545126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6678
total energy-change (2. order) :-0.8413312E-03 (-0.1392885E-05)
number of electron 674.0000010 magnetization -0.0022463
augmentation part 200.2161698 magnetization 0.0066445
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.004390 electrons x Angstroem
Tr[quadrupol] -14312.691380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.114984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23535E-02 rms(broyden)= 0.23532E-02
rms(prec ) = 0.26499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
23.1909 12.0361 3.0191 2.5828 2.5828 2.4172 2.4172 1.5675 1.5675 1.2847
1.2847 0.8896 0.8896 0.8305 0.8305 0.7042 0.7042 0.4816 0.4816 0.5801
0.5801 0.5210 0.4183 0.3893 0.3893 0.3658 0.3658 0.3232 0.1664 0.1700
0.1723 0.1800 0.1935 0.1935 0.2123 0.3056 0.3004 0.2906 0.2673 0.2629
0.2534 0.2534 0.2388 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76732105
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404921.03127971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73532679
PAW double counting = 61454.75354327 -59833.24216481
entropy T*S EENTRO = -0.00019155
eigenvalues EBANDS = -2571.52743106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33635365 eV
energy without entropy = -417.33616210 energy(sigma->0) = -417.33628980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6674
total energy-change (2. order) :-0.7316467E-03 (-0.9295900E-06)
number of electron 674.0000010 magnetization -0.0162845
augmentation part 200.2159380 magnetization -0.0132558
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.002247 electrons x Angstroem
Tr[quadrupol] -14312.704891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.052155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15825E-02 rms(broyden)= 0.15822E-02
rms(prec ) = 0.18806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
20.4107 12.0118 3.2805 2.4127 2.4127 2.5215 1.8535 1.4430 1.4430 1.0001
1.0001 0.8016 0.8016 0.8754 0.6932 0.6517 0.5889 0.4822 0.4822 0.5339
0.4023 0.4023 0.3705 0.3467 0.1671 0.1716 0.1728 0.2069 0.1910 0.1944
0.3142 0.3142 0.2963 0.2754 0.2351 0.2634 0.2442 0.2558 0.2527 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70449307
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404921.65588214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73730157
PAW double counting = 61454.52397661 -59833.01288779
entropy T*S EENTRO = -0.00020105
eigenvalues EBANDS = -2570.84240793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33708530 eV
energy without entropy = -417.33688425 energy(sigma->0) = -417.33701828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7003
total energy-change (2. order) :-0.9550439E-03 (-0.1299198E-05)
number of electron 674.0000010 magnetization -0.0216035
augmentation part 200.2156737 magnetization -0.0157723
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.000593 electrons x Angstroem
Tr[quadrupol] -14312.716181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15067E-02 rms(broyden)= 0.15064E-02
rms(prec ) = 0.16870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
20.5246 12.0072 3.9105 2.3998 2.3998 2.5209 1.9516 1.5062 1.5062 1.0272
1.0272 0.7953 0.7953 0.7836 0.7836 0.6650 0.4945 0.4945 0.5872 0.5628
0.4076 0.4076 0.3802 0.3733 0.1671 0.1716 0.1728 0.1894 0.2002 0.1945
0.3347 0.3165 0.3081 0.2971 0.2738 0.2360 0.2633 0.2440 0.2502 0.2517
0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66079764
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404922.21491241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73863235
PAW double counting = 61453.97573610 -59832.46160644
entropy T*S EENTRO = -0.00019797
eigenvalues EBANDS = -2570.24501198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33804034 eV
energy without entropy = -417.33784237 energy(sigma->0) = -417.33797435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6362
total energy-change (2. order) :-0.4863040E-03 (-0.6245654E-06)
number of electron 674.0000010 magnetization -0.0194058
augmentation part 200.2156159 magnetization -0.0128871
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.002341 electrons x Angstroem
Tr[quadrupol] -14312.714922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.117206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25033E-02 rms(broyden)= 0.25031E-02
rms(prec ) = 0.33299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
20.7603 11.9963 4.1885 2.4243 2.4243 2.5522 2.1427 1.5821 1.5821 1.0133
1.0133 0.7922 0.7922 0.7621 0.7621 0.6637 0.4992 0.4992 0.5850 0.5850
0.0906 0.4396 0.4396 0.3998 0.3817 0.1674 0.1733 0.1719 0.1930 0.1942
0.3547 0.3271 0.3271 0.3091 0.2961 0.2718 0.2649 0.2370 0.2424 0.2486
0.2530 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53513115
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404922.50457096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73923834
PAW double counting = 61453.78009499 -59832.26654003
entropy T*S EENTRO = -0.00020508
eigenvalues EBANDS = -2569.83019743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33852665 eV
energy without entropy = -417.33832157 energy(sigma->0) = -417.33845829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4594
total energy-change (2. order) :-0.1651094E-03 (-0.1882473E-06)
number of electron 674.0000010 magnetization -0.0195456
augmentation part 200.2155853 magnetization -0.0138108
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.004490 electrons x Angstroem
Tr[quadrupol] -14312.712030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.305122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28914E-02 rms(broyden)= 0.28912E-02
rms(prec ) = 0.40405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
20.7299 11.9965 4.1961 2.4601 2.4601 2.5388 2.1546 1.5971 1.5971 1.0162
1.0162 0.7967 0.7967 0.7854 0.7854 0.7022 0.0181 0.5948 0.5948 0.4788
0.4788 0.4283 0.4283 0.4258 0.3858 0.1719 0.1733 0.1674 0.1930 0.1940
0.3504 0.3376 0.3336 0.3163 0.2967 0.2339 0.2791 0.2676 0.2676 0.2532
0.2429 0.2488 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34721464
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404922.61699484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73947202
PAW double counting = 61453.73888365 -59832.22541449
entropy T*S EENTRO = -0.00020598
eigenvalues EBANDS = -2569.53016911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33869175 eV
energy without entropy = -417.33848577 energy(sigma->0) = -417.33862309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.1397428E-05 (-0.8743972E-07)
number of electron 674.0000010 magnetization -0.0195456
augmentation part 200.2155853 magnetization -0.0138108
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.005532 electrons x Angstroem
Tr[quadrupol] -14312.709220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.425497 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22683938
Ewald energy TEWEN = 355043.25788905
-Hartree energ DENC = -404922.61256689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73946061
PAW double counting = 61453.73997051 -59832.22650026
entropy T*S EENTRO = -0.00021041
eigenvalues EBANDS = -2569.41420846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33869315 eV
energy without entropy = -417.33848274 energy(sigma->0) = -417.33862302
--------------------------------------------------------------------------------------------------------
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 -73.9102 2 -73.9011 3 -73.9073 4 -73.9110 5 -73.9051
6 -73.8963 7 -73.9010 8 -73.8988 9 -73.9170 10 -73.9014
11 -73.9121 12 -73.8962 13 -73.9107 14 -73.9165 15 -73.9130
16 -73.9071 17 -74.4310 18 -74.4350 19 -74.4157 20 -74.4226
21 -74.4258 22 -74.4254 23 -74.4119 24 -74.4353 25 -74.4172
26 -74.4203 27 -74.4268 28 -74.4242 29 -74.4324 30 -74.4361
31 -74.4329 32 -74.4209 33 -74.4333 34 -74.4213 35 -74.4502
36 -74.4333 37 -74.4316 38 -74.4240 39 -74.4253 40 -74.4366
41 -74.4166 42 -74.4154 43 -74.4214 44 -74.4130 45 -74.4108
46 -74.4266 47 -74.4777 48 -74.4191 49 -73.8941 50 -73.9217
51 -73.9495 52 -73.9384 53 -74.1037 54 -73.8842 55 -73.9179
56 -73.9324 57 -73.9319 58 -73.9109 59 -73.9296 60 -73.9129
61 -73.9284 62 -73.9240 63 -73.8960 64 -73.9331 65 -39.9836
66 -40.0661 67 -39.6838 68 -40.3847 69 -76.6318 70 -76.8844
71 -76.6627 72 -75.7955 73 -95.0008
E-fermi : -0.2599 XC(G=0): -5.1126 alpha+bet : -5.3844
Fermi energy: -0.2599381775
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1165 1.00000
2 -21.2427 1.00000
3 -20.6255 1.00000
4 -20.4321 1.00000
5 -12.5021 1.00000
6 -9.8611 1.00000
7 -9.7198 1.00000
8 -9.0790 1.00000
9 -8.5067 1.00000
10 -8.0299 1.00000
11 -8.0218 1.00000
12 -8.0191 1.00000
13 -8.0164 1.00000
14 -8.0122 1.00000
15 -8.0093 1.00000
16 -7.4489 1.00000
17 -7.3378 1.00000
18 -7.1974 1.00000
19 -7.0956 1.00000
20 -7.0887 1.00000
21 -7.0845 1.00000
22 -6.9953 1.00000
23 -6.9465 1.00000
24 -6.9438 1.00000
25 -6.9425 1.00000
26 -6.9340 1.00000
27 -6.9283 1.00000
28 -6.9280 1.00000
29 -6.9244 1.00000
30 -6.9142 1.00000
31 -6.7610 1.00000
32 -6.4993 1.00000
33 -6.4849 1.00000
34 -6.4815 1.00000
35 -6.3968 1.00000
36 -6.1890 1.00000
37 -6.1877 1.00000
38 -6.1844 1.00000
39 -6.1829 1.00000
40 -6.1781 1.00000
41 -6.1770 1.00000
42 -6.1735 1.00000
43 -6.1725 1.00000
44 -6.1717 1.00000
45 -6.1690 1.00000
46 -6.1679 1.00000
47 -6.1644 1.00000
48 -6.1624 1.00000
49 -6.1584 1.00000
50 -6.1059 1.00000
51 -6.0808 1.00000
52 -6.0789 1.00000
53 -6.0405 1.00000
54 -6.0207 1.00000
55 -6.0179 1.00000
56 -6.0109 1.00000
57 -6.0080 1.00000
58 -6.0071 1.00000
59 -5.9858 1.00000
60 -5.8429 1.00000
61 -5.8247 1.00000
62 -5.8228 1.00000
63 -5.8183 1.00000
64 -5.8086 1.00000
65 -5.7389 1.00000
66 -5.6973 1.00000
67 -5.6942 1.00000
68 -5.6934 1.00000
69 -5.6876 1.00000
70 -5.6866 1.00000
71 -5.6820 1.00000
72 -5.6532 1.00000
73 -5.3564 1.00000
74 -5.3474 1.00000
75 -5.3453 1.00000
76 -5.3414 1.00000
77 -5.3411 1.00000
78 -5.3305 1.00000
79 -5.2647 1.00000
80 -5.2490 1.00000
81 -5.2349 1.00000
82 -5.2052 1.00000
83 -5.1876 1.00000
84 -5.1828 1.00000
85 -5.1811 1.00000
86 -5.1766 1.00000
87 -5.1745 1.00000
88 -5.1478 1.00000
89 -5.1449 1.00000
90 -5.1424 1.00000
91 -5.1396 1.00000
92 -5.1359 1.00000
93 -5.1308 1.00000
94 -4.7884 1.00000
95 -4.7505 1.00000
96 -4.7418 1.00000
97 -4.7327 1.00000
98 -4.7278 1.00000
99 -4.7245 1.00000
100 -4.7070 1.00000
101 -4.6843 1.00000
102 -4.6817 1.00000
103 -4.6770 1.00000
104 -4.6751 1.00000
105 -4.6723 1.00000
106 -4.6710 1.00000
107 -4.6687 1.00000
108 -4.6657 1.00000
109 -4.6638 1.00000
110 -4.6604 1.00000
111 -4.6547 1.00000
112 -4.6124 1.00000
113 -4.5452 1.00000
114 -4.5424 1.00000
115 -4.5381 1.00000
116 -4.5358 1.00000
117 -4.5351 1.00000
118 -4.5280 1.00000
119 -4.3145 1.00000
120 -4.2587 1.00000
121 -4.2579 1.00000
122 -4.2498 1.00000
123 -4.2428 1.00000
124 -4.2393 1.00000
125 -4.2356 1.00000
126 -4.2336 1.00000
127 -4.2235 1.00000
128 -4.1697 1.00000
129 -4.1666 1.00000
130 -4.1526 1.00000
131 -4.1316 1.00000
132 -4.1182 1.00000
133 -4.0988 1.00000
134 -4.0885 1.00000
135 -4.0875 1.00000
136 -4.0822 1.00000
137 -4.0812 1.00000
138 -4.0033 1.00000
139 -3.9532 1.00000
140 -3.9493 1.00000
141 -3.9455 1.00000
142 -3.9429 1.00000
143 -3.9386 1.00000
144 -3.9273 1.00000
145 -3.9225 1.00000
146 -3.9176 1.00000
147 -3.8889 1.00000
148 -3.8104 1.00000
149 -3.8087 1.00000
150 -3.7195 1.00000
151 -3.7155 1.00000
152 -3.7134 1.00000
153 -3.7096 1.00000
154 -3.7018 1.00000
155 -3.6857 1.00000
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157 -3.6101 1.00000
158 -3.6073 1.00000
159 -3.6048 1.00000
160 -3.4688 1.00000
161 -3.4645 1.00000
162 -3.4578 1.00000
163 -3.4531 1.00000
164 -3.4513 1.00000
165 -3.4498 1.00000
166 -3.3862 1.00000
167 -3.3640 1.00000
168 -3.3588 1.00000
169 -3.3565 1.00000
170 -3.3476 1.00000
171 -3.3386 1.00000
172 -3.3337 1.00000
173 -3.3292 1.00000
174 -3.2985 1.00000
175 -3.2860 1.00000
176 -3.2803 1.00000
177 -3.2718 1.00000
178 -3.2660 1.00000
179 -3.2635 1.00000
180 -3.2620 1.00000
181 -3.2591 1.00000
182 -3.2555 1.00000
183 -3.2531 1.00000
184 -3.2504 1.00000
185 -3.2479 1.00000
186 -3.2453 1.00000
187 -3.2438 1.00000
188 -3.2402 1.00000
189 -3.2398 1.00000
190 -3.2324 1.00000
191 -3.2282 1.00000
192 -3.2273 1.00000
193 -3.2215 1.00000
194 -3.1659 1.00000
195 -3.1324 1.00000
196 -3.1247 1.00000
197 -3.1189 1.00000
198 -3.1124 1.00000
199 -3.1083 1.00000
200 -3.0968 1.00000
201 -3.0744 1.00000
202 -3.0639 1.00000
203 -3.0581 1.00000
204 -3.0504 1.00000
205 -3.0320 1.00000
206 -3.0211 1.00000
207 -2.9919 1.00000
208 -2.9697 1.00000
209 -2.9587 1.00000
210 -2.9519 1.00000
211 -2.9419 1.00000
212 -2.9399 1.00000
213 -2.9300 1.00000
214 -2.9246 1.00000
215 -2.9016 1.00000
216 -2.7817 1.00000
217 -2.5612 1.00000
218 -2.5522 1.00000
219 -2.5507 1.00000
220 -2.5481 1.00000
221 -2.5398 1.00000
222 -2.5381 1.00000
223 -2.5169 1.00000
224 -2.4931 1.00000
225 -2.4917 1.00000
226 -2.4869 1.00000
227 -2.4821 1.00000
228 -2.4798 1.00000
229 -2.4702 1.00000
230 -2.4341 1.00000
231 -2.4293 1.00000
232 -2.4222 1.00000
233 -2.3762 1.00000
234 -2.3616 1.00000
235 -2.3567 1.00000
236 -2.2936 1.00000
237 -2.2883 1.00000
238 -2.2854 1.00000
239 -2.2753 1.00000
240 -2.2744 1.00000
241 -2.2702 1.00000
242 -2.2632 1.00000
243 -2.1957 1.00000
244 -2.1903 1.00000
245 -2.1896 1.00000
246 -2.1832 1.00000
247 -2.1535 1.00000
248 -2.0851 1.00000
249 -1.9215 1.00000
250 -1.9053 1.00000
251 -1.9013 1.00000
252 -1.8850 1.00000
253 -1.8837 1.00000
254 -1.8817 1.00000
255 -1.8492 1.00000
256 -1.8299 1.00000
257 -1.8253 1.00000
258 -1.8156 1.00000
259 -1.8087 1.00000
260 -1.8020 1.00000
261 -1.8008 1.00000
262 -1.7994 1.00000
263 -1.7771 1.00000
264 -1.7726 1.00000
265 -1.7714 1.00000
266 -1.7681 1.00000
267 -1.7665 1.00000
268 -1.7557 1.00000
269 -1.6131 1.00000
270 -1.6044 1.00000
271 -1.5999 1.00000
272 -1.5930 1.00000
273 -1.5838 1.00000
274 -1.5787 1.00000
275 -1.5484 1.00000
276 -1.5336 1.00000
277 -1.5319 1.00000
278 -1.5271 1.00000
279 -1.5124 1.00000
280 -1.4973 1.00000
281 -1.4859 1.00000
282 -1.4820 1.00000
283 -1.4738 1.00000
284 -1.4668 1.00000
285 -1.4601 1.00000
286 -1.4498 1.00000
287 -1.4386 1.00000
288 -1.3329 1.00000
289 -1.3271 1.00000
290 -1.3206 1.00000
291 -1.3173 1.00000
292 -1.3105 1.00000
293 -1.3069 1.00000
294 -1.2907 1.00000
295 -1.2099 1.00000
296 -1.2036 1.00000
297 -1.1975 1.00000
298 -1.0358 1.00000
299 -1.0105 1.00000
300 -0.9962 1.00000
301 -0.8095 1.00000
302 -0.8008 1.00000
303 -0.7946 1.00000
304 -0.7914 1.00000
305 -0.7899 1.00000
306 -0.7852 1.00000
307 -0.7325 1.00000
308 -0.7277 1.00000
309 -0.6607 1.00000
310 -0.6135 1.00000
311 -0.6019 1.00000
312 -0.5951 1.00000
313 -0.5926 1.00000
314 -0.5759 1.00000
315 -0.5359 1.00000
316 -0.4820 1.00000
317 -0.4725 1.00000
318 -0.4289 1.00001
319 -0.3947 1.00047
320 -0.3909 1.00067
321 -0.3884 1.00085
322 -0.2918 0.93634
323 -0.2718 0.69527
324 -0.2335 0.11480
325 -0.2295 0.07588
326 -0.2268 0.05395
327 -0.2236 0.03089
328 -0.2216 0.01902
329 -0.2193 0.00684
330 -0.2168 -0.00452
331 -0.2124 -0.01935
332 -0.2091 -0.02678
333 -0.2037 -0.03369
334 -0.2024 -0.03452
335 -0.1887 -0.03087
336 -0.1587 -0.00739
337 -0.1577 -0.00692
338 -0.1527 -0.00487
339 -0.0276 -0.00000
340 -0.0087 -0.00000
341 0.0088 -0.00000
342 0.0109 -0.00000
343 0.0201 -0.00000
344 0.0212 -0.00000
345 0.0236 -0.00000
346 0.0303 -0.00000
347 0.0356 -0.00000
348 0.0385 -0.00000
349 0.0431 -0.00000
350 0.0450 -0.00000
351 0.0500 -0.00000
352 0.0535 -0.00000
353 0.1566 -0.00000
354 0.3151 -0.00000
355 0.3193 -0.00000
356 0.3266 -0.00000
357 0.3538 -0.00000
358 0.3545 -0.00000
359 0.3557 -0.00000
360 0.4250 -0.00000
361 0.6791 -0.00000
362 0.6981 -0.00000
363 0.7447 -0.00000
364 1.8045 0.00000
365 1.8068 0.00000
366 1.8095 0.00000
367 1.8098 0.00000
368 1.8118 0.00000
369 1.8130 0.00000
370 2.0288 0.00000
371 2.0501 0.00000
372 2.1129 0.00000
373 2.1245 0.00000
374 2.1301 0.00000
375 2.1326 0.00000
376 2.1500 0.00000
377 2.1729 0.00000
378 2.2408 0.00000
379 2.3252 0.00000
380 2.3356 0.00000
381 2.3387 0.00000
382 2.3464 0.00000
383 2.3516 0.00000
384 2.4218 0.00000
385 2.4732 0.00000
386 2.4775 0.00000
387 2.4973 0.00000
388 2.8132 0.00000
389 2.8172 0.00000
390 2.8326 0.00000
391 3.2217 0.00000
392 3.4252 0.00000
393 3.4432 0.00000
394 3.4535 0.00000
395 3.4892 0.00000
396 3.5316 0.00000
397 3.6332 0.00000
398 4.2614 0.00000
399 4.3633 0.00000
400 4.3970 0.00000
401 4.4488 0.00000
402 4.4545 0.00000
403 4.5286 0.00000
404 4.6541 0.00000
405 4.8227 0.00000
406 5.1854 0.00000
407 5.2551 0.00000
408 5.2797 0.00000
409 5.3226 0.00000
410 5.3285 0.00000
411 5.3532 0.00000
412 5.3885 0.00000
413 5.5221 0.00000
414 5.7162 0.00000
415 5.7325 0.00000
416 5.7895 0.00000
417 5.8293 0.00000
418 5.8426 0.00000
419 5.8666 0.00000
420 5.9069 0.00000
421 5.9830 0.00000
422 6.1508 0.00000
423 6.2468 0.00000
424 6.3318 0.00000
425 6.3633 0.00000
426 6.3675 0.00000
427 6.3861 0.00000
428 6.4087 0.00000
429 6.4704 0.00000
430 6.5793 0.00000
431 6.7029 0.00000
432 6.7369 0.00000
433 6.7886 0.00000
434 6.8009 0.00000
435 6.8302 0.00000
436 6.9728 0.00000
437 6.9942 0.00000
438 7.0820 0.00000
439 7.1223 0.00000
440 7.1611 0.00000
441 7.1882 0.00000
442 7.2616 0.00000
443 7.3051 0.00000
444 7.3385 0.00000
445 7.3625 0.00000
446 7.3869 0.00000
447 7.4250 0.00000
448 7.4548 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1165 1.00000
2 -21.2427 1.00000
3 -20.6254 1.00000
4 -20.4320 1.00000
5 -12.5020 1.00000
6 -9.7248 1.00000
7 -9.6125 1.00000
8 -9.0795 1.00000
9 -8.9347 1.00000
10 -8.3259 1.00000
11 -8.3224 1.00000
12 -8.2669 1.00000
13 -7.6372 1.00000
14 -7.4363 1.00000
15 -7.4321 1.00000
16 -7.3170 1.00000
17 -7.2948 1.00000
18 -7.1261 1.00000
19 -7.1045 1.00000
20 -7.0978 1.00000
21 -7.0922 1.00000
22 -7.0546 1.00000
23 -6.9199 1.00000
24 -6.9162 1.00000
25 -6.8639 1.00000
26 -6.8008 1.00000
27 -6.7584 1.00000
28 -6.7541 1.00000
29 -6.7230 1.00000
30 -6.6936 1.00000
31 -6.6914 1.00000
32 -6.6069 1.00000
33 -6.5922 1.00000
34 -6.5723 1.00000
35 -6.4934 1.00000
36 -6.4785 1.00000
37 -6.4706 1.00000
38 -6.3867 1.00000
39 -6.3629 1.00000
40 -6.3595 1.00000
41 -6.3423 1.00000
42 -6.3298 1.00000
43 -6.2995 1.00000
44 -6.2258 1.00000
45 -6.2167 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76408
E6 (eV) : -19.9719
E8 (eV) : -17.7922
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390455.27653390176.42603************ -200.36123 -195.23442 -2.62750
Hartree400749.79393400485.50602************ -155.09731 -174.68157 28.09828
E(xc) -2991.30079 -2991.12831 -3009.30399 -0.18010 -0.10579 -0.18184
Local ************************809749.33416 344.96215 375.34101 -32.02567
n-local 306.97029 301.82205 241.96051 1.29877 2.55705 2.05454
augment 3337.58133 3338.25053 3448.91026 0.11637 -1.38175 -0.44488
Kinetic 9882.11235 9860.85299 10137.91812 8.54671 -5.01663 5.66667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74098 -39.67433 -26.83305 0.02169 0.01836 -0.01507
-------------------------------------------------------------------------------------
Total -66.49615 -68.65999 -3.60440 -0.69295 1.49625 0.52452
in kB -34.44880 -35.56979 -1.86729 -0.35899 0.77514 0.27173
external pressure = -23.96 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.376E+00 -.197E+01 0.107E+04 -.387E+00 0.199E+01 -.107E+04 0.576E-02 -.127E-01 -.372E+00 0.296E-02 -.234E-02 -.258E+00
-.135E+01 0.510E+00 0.107E+04 0.133E+01 -.491E+00 -.107E+04 0.221E-02 -.225E-01 -.417E+00 0.625E-02 0.136E-02 -.258E+00
-.270E+01 -.222E+01 0.107E+04 0.267E+01 0.227E+01 -.107E+04 0.375E-01 -.469E-01 -.374E+00 0.408E-02 0.977E-03 -.260E+00
0.404E+01 0.404E+00 0.108E+04 -.402E+01 -.369E+00 -.108E+04 -.280E-01 -.314E-01 -.356E+00 0.331E-02 0.664E-03 -.257E+00
-.430E+00 0.156E+01 0.107E+04 0.405E+00 -.156E+01 -.106E+04 0.217E-01 -.747E-02 -.370E+00 0.172E-02 0.187E-02 -.257E+00
0.235E+01 0.392E+01 0.107E+04 -.234E+01 -.394E+01 -.107E+04 -.999E-02 0.980E-02 -.361E+00 0.212E-02 0.562E-02 -.256E+00
0.979E+00 -.973E+00 0.107E+04 -.972E+00 0.982E+00 -.107E+04 -.439E-02 -.253E-01 -.324E+00 0.333E-02 0.266E-02 -.260E+00
0.261E+01 0.288E+01 0.107E+04 -.254E+01 -.290E+01 -.107E+04 -.904E-01 -.126E-01 -.446E+00 0.433E-02 0.538E-02 -.258E+00
-.402E+01 0.100E+01 0.107E+04 0.399E+01 -.931E+00 -.107E+04 0.475E-01 -.732E-01 -.442E+00 -.360E-02 -.148E-02 -.257E+00
-.423E+00 -.621E+01 0.107E+04 0.442E+00 0.625E+01 -.107E+04 -.123E-01 -.301E-01 -.345E+00 -.309E-02 -.322E-02 -.260E+00
0.133E+01 0.782E+00 0.108E+04 -.131E+01 -.779E+00 -.108E+04 -.787E-02 -.160E-02 -.378E+00 -.601E-02 -.303E-02 -.255E+00
0.254E+01 -.590E+01 0.107E+04 -.251E+01 0.591E+01 -.107E+04 -.260E-01 0.151E-02 -.355E+00 -.397E-02 -.649E-02 -.259E+00
-.274E+01 0.393E+01 0.107E+04 0.276E+01 -.393E+01 -.107E+04 -.168E-01 -.212E-01 -.369E+00 -.635E-03 0.400E-03 -.257E+00
-.763E+00 0.427E+00 0.107E+04 0.762E+00 -.439E+00 -.107E+04 0.302E-02 0.131E-01 -.414E+00 -.353E-02 -.236E-02 -.257E+00
-.193E+01 0.533E+01 0.107E+04 0.187E+01 -.532E+01 -.107E+04 0.809E-01 -.253E-01 -.424E+00 -.582E-02 0.690E-03 -.254E+00
0.316E+00 -.265E+01 0.106E+04 -.293E+00 0.251E+01 -.106E+04 -.199E-01 0.134E+00 -.510E+00 -.156E-02 -.872E-03 -.262E+00
0.987E+01 0.187E+02 -.741E+03 -.978E+01 -.187E+02 0.741E+03 -.990E-01 -.584E-01 0.264E+00 -.191E-02 0.129E-02 -.262E+00
0.168E+02 -.484E+01 -.735E+03 -.168E+02 0.485E+01 0.735E+03 -.467E-02 -.175E-01 0.291E+00 -.188E-02 -.641E-02 -.265E+00
0.109E+02 0.108E+02 -.756E+03 -.110E+02 -.108E+02 0.756E+03 0.329E-01 -.375E-01 0.384E+00 0.532E-02 0.578E-02 -.264E+00
0.197E+01 -.318E+01 -.759E+03 -.202E+01 0.313E+01 0.759E+03 0.332E-01 0.408E-01 0.418E+00 0.552E-02 -.112E-02 -.264E+00
0.298E+01 0.148E+02 -.767E+03 -.293E+01 -.148E+02 0.767E+03 -.418E-01 -.332E-01 0.386E+00 -.279E-02 0.251E-02 -.261E+00
-.505E+01 -.677E+01 -.771E+03 0.503E+01 0.675E+01 0.771E+03 0.235E-01 0.162E-01 0.405E+00 0.496E-02 0.155E-02 -.263E+00
0.316E+01 0.564E+01 -.771E+03 -.318E+01 -.567E+01 0.771E+03 0.130E-02 0.242E-01 0.422E+00 0.609E-02 0.641E-02 -.263E+00
0.694E+01 -.664E+01 -.765E+03 -.691E+01 0.670E+01 0.765E+03 -.254E-01 -.623E-01 0.378E+00 -.302E-02 -.297E-02 -.263E+00
-.177E+02 -.692E+01 -.752E+03 0.177E+02 0.686E+01 0.752E+03 0.278E-01 0.574E-01 0.367E+00 0.236E-02 -.160E-02 -.261E+00
-.938E+01 0.159E+02 -.743E+03 0.948E+01 -.159E+02 0.743E+03 -.784E-01 -.386E-01 0.488E+00 -.625E-02 -.152E-02 -.259E+00
-.197E+01 -.700E+01 -.732E+03 0.193E+01 0.702E+01 0.732E+03 0.282E-01 -.388E-01 0.162E+00 -.594E-02 -.768E-02 -.262E+00
-.109E+02 0.724E+01 -.768E+03 0.108E+02 -.724E+01 0.768E+03 0.652E-01 -.231E-01 0.357E+00 0.280E-02 0.326E-02 -.261E+00
-.662E+01 -.191E+02 -.757E+03 0.663E+01 0.191E+02 0.757E+03 -.177E-01 0.156E-01 0.369E+00 0.333E-02 -.103E-02 -.264E+00
-.176E+01 -.156E+01 -.772E+03 0.171E+01 0.157E+01 0.772E+03 0.401E-01 -.432E-01 0.453E+00 0.232E-02 0.556E-02 -.264E+00
0.519E+01 -.238E+02 -.778E+03 -.517E+01 0.235E+02 0.778E+03 -.208E-01 0.286E+00 -.548E-01 -.531E-02 -.524E-02 -.262E+00
-.433E+01 0.693E+01 -.769E+03 0.436E+01 -.689E+01 0.769E+03 -.163E-01 -.567E-01 0.438E+00 -.568E-02 0.982E-03 -.261E+00
0.141E+02 0.620E+02 -.245E+04 -.137E+02 -.624E+02 0.245E+04 -.447E+00 0.401E+00 0.712E+00 -.448E-02 -.389E-02 -.824E-01
0.304E+02 0.615E+02 -.260E+04 -.303E+02 -.616E+02 0.260E+04 -.101E+00 0.522E-01 0.101E+01 0.188E-02 0.399E-02 -.808E-01
0.733E+02 0.554E+02 -.250E+04 -.739E+02 -.565E+02 0.250E+04 0.543E+00 0.112E+01 0.205E+01 0.124E-02 -.209E-03 -.873E-01
-.109E+02 0.736E+02 -.258E+04 0.109E+02 -.735E+02 0.258E+04 -.474E-02 -.725E-01 0.707E+00 -.490E-02 0.439E-03 -.775E-01
0.274E+02 -.892E+02 -.243E+04 -.268E+02 0.902E+02 0.243E+04 -.591E+00 -.100E+01 0.265E+01 -.454E-02 -.668E-02 -.786E-01
0.143E+02 -.251E+02 -.261E+04 -.144E+02 0.253E+02 0.261E+04 0.987E-01 -.211E+00 0.944E+00 -.599E-02 -.135E-02 -.756E-01
0.538E+02 -.243E+02 -.257E+04 -.543E+02 0.245E+02 0.257E+04 0.524E+00 -.250E+00 0.131E+01 0.156E-03 -.254E-02 -.827E-01
0.736E+01 0.838E+01 -.263E+04 -.741E+01 -.830E+01 0.263E+04 0.375E-01 -.994E-01 0.101E+01 0.924E-03 0.121E-02 -.785E-01
0.122E+02 0.142E+02 -.263E+04 -.122E+02 -.143E+02 0.263E+04 0.166E-02 0.892E-01 0.995E+00 0.481E-02 0.671E-02 -.773E-01
-.847E+01 0.136E+02 -.262E+04 0.830E+01 -.136E+02 0.262E+04 0.155E+00 -.116E-01 0.982E+00 0.409E-02 0.202E-02 -.790E-01
-.317E+02 0.203E+02 -.262E+04 0.317E+02 -.203E+02 0.262E+04 0.421E-01 -.256E-01 0.961E+00 -.178E-02 0.397E-02 -.757E-01
-.839E+02 0.262E+02 -.253E+04 0.838E+02 -.263E+02 0.253E+04 0.436E-01 0.953E-01 0.290E+00 -.638E-03 -.155E-02 -.761E-01
-.188E+02 -.334E+02 -.262E+04 0.188E+02 0.334E+02 0.262E+04 0.207E-01 0.510E-01 0.107E+01 0.558E-02 0.248E-02 -.769E-01
-.465E+02 -.810E+02 -.247E+04 0.468E+02 0.808E+02 0.247E+04 -.249E+00 0.217E+00 0.568E+00 -.178E-03 -.408E-02 -.781E-01
-.255E+01 -.621E+02 -.261E+04 0.274E+01 0.623E+02 0.260E+04 -.199E+00 -.231E+00 0.107E+01 -.450E-03 -.450E-04 -.743E-01
-.472E+02 -.305E+02 -.260E+04 0.472E+02 0.305E+02 0.260E+04 0.390E-01 0.311E-01 0.103E+01 0.470E-02 -.154E-03 -.776E-01
-.255E+02 0.328E+02 -.223E+03 0.260E+02 -.333E+02 0.217E+03 -.786E+00 0.683E+00 0.686E+01 0.151E-03 -.472E-03 0.677E-02
-.210E+02 0.103E+02 -.230E+03 0.216E+02 -.130E+02 0.223E+03 -.687E+00 0.248E+01 0.679E+01 0.141E-03 -.233E-03 0.639E-02
-.129E+02 0.454E+02 -.322E+03 0.173E+02 -.498E+02 0.326E+03 -.450E+01 0.472E+01 -.365E+01 0.922E-04 -.732E-03 0.717E-02
0.172E+02 -.875E+02 -.345E+03 -.171E+02 0.942E+02 0.349E+03 -.245E+00 -.708E+01 -.378E+01 -.519E-03 0.119E-02 0.782E-02
-.109E+03 -.248E+03 -.171E+04 0.112E+03 0.285E+03 0.173E+04 -.335E+01 -.372E+02 -.928E+01 0.170E-02 0.230E-02 0.443E-01
0.159E+03 -.205E+02 -.183E+04 -.185E+03 0.682E+01 0.181E+04 0.264E+02 0.142E+02 0.280E+02 -.447E-02 -.179E-02 0.397E-01
-.169E+03 0.246E+03 -.170E+04 0.182E+03 -.274E+03 0.172E+04 -.118E+02 0.288E+02 -.240E+02 0.220E-02 -.340E-02 0.446E-01
0.271E+03 0.933E+02 -.170E+04 -.316E+03 -.106E+03 0.171E+04 0.452E+02 0.132E+02 -.351E+01 -.223E-02 -.122E-02 0.460E-01
-.143E+03 -.785E+02 -.181E+04 0.143E+03 0.824E+02 0.183E+04 -.694E+00 -.438E+01 -.181E+02 0.165E-02 0.596E-03 0.463E-01
-----------------------------------------------------------------------------------------------
-.494E+02 -.153E+02 0.311E+02 -.227E-12 0.156E-12 0.123E-10 0.494E+02 0.153E+02 -.206E+02 -.112E-02 -.386E-02 -.105E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99198 6.36129 0.03256 0.000451 0.001981 -0.001464
9.60827 8.76256 0.02856 0.000506 0.005747 -0.007309
8.22299 6.36177 0.03714 0.001161 0.006208 0.000966
6.83542 8.76199 0.03797 0.001142 0.002737 0.015257
12.37819 3.96002 0.03492 -0.006851 0.003803 -0.007386
10.99448 1.55970 0.03455 0.002082 -0.001986 0.013301
9.60818 3.96143 0.03361 0.001960 0.003532 0.009310
2.67709 1.56104 0.02704 0.002790 -0.004265 -0.009245
15.15180 8.76207 0.04171 0.002445 0.004343 0.016474
13.76351 6.36217 0.03385 -0.000609 0.008111 -0.008848
12.37766 8.76232 0.03445 0.001343 0.003584 -0.002533
5.45072 6.36084 0.03535 0.003075 0.007454 0.004455
8.22149 1.56018 0.03369 0.001802 0.002452 0.008045
6.83699 3.96072 0.03972 0.006637 0.000562 -0.002221
5.44977 1.55957 0.03536 0.002183 0.000068 -0.006591
4.06405 3.95975 0.03499 0.001554 0.003112 -0.017412
12.37804 7.15858 2.32779 -0.002560 0.003410 -0.009085
10.99070 4.75746 2.33160 -0.010263 -0.001906 0.003810
9.60562 7.16104 2.33023 0.005233 0.003995 -0.010408
13.76518 4.75839 2.32409 -0.007196 0.003957 -0.031182
10.99251 9.55863 2.33097 -0.001515 -0.006452 -0.003496
4.06426 2.35712 2.32708 -0.001970 -0.010311 -0.027322
8.22295 9.55966 2.32389 0.005944 -0.014372 0.014858
12.38063 2.35569 2.33083 -0.018504 -0.022973 -0.025636
8.21938 4.76063 2.33600 0.011315 -0.004243 -0.008069
6.83295 7.15671 2.33791 0.003201 -0.001767 0.005056
5.44985 4.75829 2.33260 0.003681 -0.001553 -0.025717
15.15372 7.15580 2.33533 -0.001278 0.000895 -0.000729
9.60900 2.35649 2.32891 0.002195 -0.013544 0.005825
13.76419 9.55847 2.33210 -0.001689 -0.001147 0.003685
6.83427 2.35850 2.33330 0.015898 -0.011643 -0.011298
16.53746 9.54801 2.34403 0.002486 -0.006013 0.013359
5.45630 3.15025 4.58680 -0.011018 -0.023285 -0.064530
4.05797 5.54920 4.57548 -0.005567 -0.020880 -0.060702
2.66824 3.14781 4.57697 -0.029722 -0.017868 -0.070087
12.37139 5.54806 4.57901 -0.007024 -0.008595 -0.032681
6.83962 0.75540 4.58957 -0.000158 -0.010882 -0.023054
10.99189 7.95102 4.58703 0.002364 -0.000793 -0.021973
4.06251 0.75151 4.58516 -0.006058 -0.000737 -0.018697
13.76401 7.95918 4.58503 -0.003014 -0.004164 -0.019644
9.60404 5.54788 4.59482 0.015414 -0.005770 -0.039522
8.23012 3.15115 4.59194 0.015226 -0.012744 -0.033367
6.83665 5.55043 4.59596 -0.018901 -0.026938 -0.060256
10.98722 3.15140 4.59430 -0.007566 -0.023335 -0.021755
8.22185 7.95344 4.58840 -0.004705 0.015165 -0.034117
1.28719 0.74970 4.58609 -0.002775 -0.027811 -0.001541
5.45062 7.93490 4.62252 -0.005065 -0.006855 -0.016173
9.60840 0.75170 4.59075 0.007484 -0.016601 -0.004980
6.85025 3.91956 6.88246 -0.005136 -0.030412 -0.020718
5.45124 1.53560 6.88502 -0.018142 -0.026227 0.015453
4.03537 3.90438 6.82799 -0.016575 -0.011773 -0.024142
8.22113 1.54268 6.90038 0.008483 -0.014488 0.022970
5.44312 6.32421 6.88101 0.004663 -0.019019 0.040613
15.14086 8.75470 6.89135 -0.007871 -0.021554 0.040753
13.73514 6.35273 6.84757 -0.005844 -0.017587 -0.007898
12.37235 8.75135 6.88348 -0.007168 -0.016050 0.027650
2.67040 1.53305 6.88293 -0.022052 -0.021503 0.009192
12.36449 3.94202 6.88603 -0.007344 -0.009898 0.004981
10.98793 1.54422 6.88715 0.001236 -0.016565 0.043934
9.60655 3.93867 6.91900 -0.012627 -0.010033 0.044244
9.60477 8.74090 6.88268 0.004001 0.002767 0.027302
8.22824 6.34236 6.88458 0.012462 0.033828 -0.102475
6.84191 8.75032 6.88840 -0.014620 -0.001984 0.048939
10.98539 6.34233 6.88576 -0.003583 0.007982 0.026239
8.57060 3.24287 9.46127 -0.247666 0.233091 0.875507
8.12324 5.38074 8.97019 -0.051967 -0.237252 -0.278917
5.49646 4.83777 9.53054 -0.126871 0.256841 0.111780
4.92114 6.30686 9.51279 -0.095634 -0.358973 0.057047
8.04012 5.75046 9.89138 -0.009565 -0.131191 1.275787
4.87437 5.44731 9.03482 0.214305 0.536061 0.482061
8.47848 3.29685 10.47245 0.633165 0.066931 -0.619745
6.32605 4.27884 11.06515 0.025304 0.526728 0.001589
7.75805 4.62764 11.10138 -0.216516 -0.491401 -1.477518
-----------------------------------------------------------------------------------
total drift: -0.000392 0.000366 -0.011869
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1027691847 eV
energy without entropy= -455.1025587736 energy(sigma->0) = -455.10269905
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.201 7.790
2 0.375 0.214 7.202 7.790
3 0.375 0.214 7.201 7.790
4 0.375 0.214 7.201 7.790
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.791
7 0.375 0.213 7.202 7.791
8 0.374 0.213 7.202 7.790
9 0.375 0.214 7.201 7.790
10 0.374 0.213 7.202 7.790
11 0.375 0.214 7.201 7.790
12 0.375 0.213 7.202 7.790
13 0.375 0.213 7.202 7.790
14 0.375 0.214 7.201 7.790
15 0.375 0.214 7.201 7.790
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.196 7.835
18 0.365 0.273 7.195 7.834
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.195 7.834
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.197 7.835
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.197 7.836
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.196 7.835
32 0.365 0.272 7.197 7.834
33 0.366 0.274 7.198 7.839
34 0.366 0.275 7.201 7.842
35 0.367 0.276 7.196 7.839
36 0.366 0.274 7.198 7.839
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.199 7.836
39 0.365 0.272 7.199 7.835
40 0.366 0.274 7.198 7.837
41 0.365 0.273 7.200 7.838
42 0.366 0.273 7.200 7.838
43 0.366 0.274 7.199 7.839
44 0.365 0.273 7.200 7.838
45 0.365 0.272 7.201 7.839
46 0.365 0.273 7.198 7.837
47 0.366 0.275 7.189 7.831
48 0.366 0.273 7.199 7.838
49 0.376 0.216 7.220 7.812
50 0.376 0.215 7.204 7.795
51 0.371 0.214 7.218 7.803
52 0.377 0.218 7.201 7.796
53 0.357 0.226 7.193 7.776
54 0.374 0.213 7.209 7.796
55 0.375 0.213 7.213 7.801
56 0.376 0.216 7.202 7.794
57 0.376 0.216 7.202 7.794
58 0.375 0.214 7.205 7.795
59 0.376 0.216 7.202 7.794
60 0.377 0.219 7.206 7.802
61 0.376 0.215 7.203 7.794
62 0.378 0.220 7.216 7.815
63 0.374 0.213 7.208 7.794
64 0.376 0.216 7.202 7.794
65 1.099 0.581 0.312 1.992
66 1.144 0.665 0.337 2.146
67 1.124 0.646 0.333 2.103
68 1.160 0.610 0.343 2.114
69 0.151 0.632 0.000 0.783
70 0.148 0.638 0.000 0.786
71 0.150 0.633 0.000 0.783
72 0.153 0.627 0.000 0.780
73 0.524 0.664 0.095 1.282
--------------------------------------------------
tot 29.34 21.32 462.27 512.93
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 -0.01 -0.01
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): 5203.887
User time (sec): 4170.084
System time (sec): 1033.803
Elapsed time (sec): 5207.747
Maximum memory used (kb): 215224.
Average memory used (kb): N/A
Minor page faults: 308816
Major page faults: 0
Voluntary context switches: 2850