./iterations/neb0_image04_iter40_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 20:45:22
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 10 2.77 2 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 15 2.77 11 2.77 1 2.77 8 2.77 3 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 4 2.77 14 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 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 6 2.77 8 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 9 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
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 2.80
8 0.160 0.163 0.001- 6 2.77 16 2.77 5 2.77 4 2.77 2 2.77 15 2.77 22 2.80 24 2.80
23 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 28 2.80
32 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 20 2.79 17 2.79
28 2.80
11 0.660 0.913 0.001- 15 2.77 2 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 0.663 0.001- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.80
13 0.660 0.163 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- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80
31 2.80
15 0.410 0.162 0.001- 2 2.77 11 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 14 2.77 5 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 19 2.77 20 2.77 18 2.77
28 2.78 10 2.79 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.77 25 2.77 29 2.77 19 2.77 17 2.77 20 2.77 44 2.77
24 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 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 17 2.77 27 2.77 22 2.77 18 2.77
24 2.77 5 2.79 16 2.79 10 2.79
21 0.494 0.995 0.080- 39 2.76 19 2.77 23 2.77 37 2.77 38 2.77 17 2.77 22 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 33 2.77 23 2.77 21 2.77 39 2.77 31 2.77 24 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 21 2.77 24 2.77 22 2.77 46 2.77 32 2.77 45 2.77
26 2.77 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 23 2.77 29 2.77 46 2.77 22 2.77 44 2.77 20 2.77 18 2.78
32 2.78 6 2.79 5 2.80 8 2.80
25 0.494 0.496 0.080- 43 2.76 41 2.76 26 2.77 18 2.77 27 2.77 42 2.77 19 2.77 31 2.77
29 2.78 14 2.80 3 2.80 7 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 43 2.77 19 2.77 23 2.77
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 43 2.77 28 2.77 33 2.77 26 2.77 25 2.77 31 2.77 20 2.77
22 2.77 14 2.79 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 40 2.76 32 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 9 2.80 12 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 18 2.77 30 2.77 48 2.77 31 2.77 25 2.78
32 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 31 2.77 17 2.77 29 2.77 21 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 42 2.77 30 2.77 27 2.77 22 2.77 21 2.77 25 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 24 2.78 29 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 22 2.77 43 2.77 27 2.77 39 2.77 42 2.78
34 2.78 35 2.79 49 2.80 50 2.81
34 0.077 0.578 0.157- 27 2.76 28 2.76 20 2.76 47 2.76 36 2.77 35 2.78 33 2.78 43 2.78
40 2.78 51 2.79 55 2.79 53 2.80
35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 44 2.77 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.827 0.578 0.158- 18 2.75 41 2.77 20 2.77 17 2.77 44 2.77 55 2.77 35 2.77 38 2.77
34 2.77 40 2.79 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 21 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 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 33 2.77 38 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 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.79 56 2.80 54 2.80
41 0.577 0.578 0.158- 25 2.76 42 2.76 36 2.77 18 2.77 44 2.77 43 2.77 38 2.77 45 2.78
19 2.78 62 2.78 64 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.76 48 2.77 31 2.77 37 2.77 25 2.77 43 2.77
33 2.78 49 2.78 52 2.82 60 2.82
43 0.328 0.578 0.158- 47 2.76 25 2.76 27 2.77 33 2.77 41 2.77 26 2.77 42 2.77 45 2.78
34 2.78 53 2.79 62 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.76 35 2.77 29 2.77 48 2.77 41 2.77 36 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 39 2.77 46 2.77 38 2.77 47 2.77 23 2.77 41 2.78
43 2.78 61 2.80 62 2.80 63 2.80
46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 24 2.77 23 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.80 63 2.81
47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 26 2.78 46 2.78 28 2.78
48 2.79 63 2.79 32 2.79 54 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.76 44 2.77 40 2.77 42 2.77 30 2.77 37 2.77 29 2.77
47 2.79 59 2.80 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 2.80 43 2.81
51 2.82
50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 50 2.76 33 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 2.82
53 0.162 0.659 0.237- 68 2.70 47 2.78 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80
51 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.80
40 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 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 54 2.77 52 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 59 2.77 61 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 36 2.81
35 2.81
59 0.911 0.161 0.237- 58 2.76 60 2.77 52 2.77 54 2.77 57 2.77 63 2.77 48 2.80 44 2.80
46 2.80
60 0.661 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 62 2.76 63 2.76 56 2.77 64 2.77 50 2.77 57 2.77 45 2.80 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.30 64 2.76 61 2.76 60 2.77 63 2.78 41 2.78 53 2.79 43 2.79
49 2.79 45 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 53 2.80 45 2.80
46 2.81
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 0.600 0.340 0.326- 71 1.00 66 2.22
66 0.452 0.561 0.309- 69 1.01 65 2.22 62 2.30
67 0.243 0.505 0.328- 70 1.00 68 1.57
68 0.115 0.656 0.328- 70 0.97 67 1.57 53 2.70
69 0.428 0.593 0.341- 66 1.01
70 0.155 0.568 0.312- 68 0.97 67 1.00
71 0.596 0.345 0.361- 65 1.00
72 0.346 0.450 0.380-
73 0.460 0.480 0.381-
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)
0.660177230 0.662549590 0.001145010
0.410318150 0.912661990 0.000991190
0.410388230 0.662628880 0.001304740
0.160257020 0.912577810 0.001363300
0.910215010 0.412470800 0.001213990
0.910480190 0.162429910 0.001253330
0.660331390 0.412618210 0.001205720
0.160221690 0.162563700 0.000940480
0.910368750 0.912598520 0.001497580
0.910088110 0.662678350 0.001168330
0.660131670 0.912625050 0.001203360
0.160402520 0.662535710 0.001253810
0.660307920 0.162513590 0.001208060
0.410459350 0.412521090 0.001386990
0.410353360 0.162432480 0.001226700
0.160370270 0.412433620 0.001192370
0.743650800 0.745597310 0.080068030
0.743521950 0.495481510 0.080234530
0.493522610 0.745834000 0.080147460
0.993706400 0.495605840 0.079885640
0.493752540 0.995495900 0.080187390
0.243874140 0.245419660 0.080003690
0.243954080 0.995539920 0.079992710
0.993987100 0.245200280 0.080142190
0.493586430 0.495775670 0.080349840
0.243675670 0.745390020 0.080436800
0.243838360 0.495553930 0.080171520
0.994136760 0.745337590 0.080331980
0.744054300 0.245344320 0.080148970
0.743717940 0.995535630 0.080249890
0.493789000 0.245548480 0.080252490
0.994429500 0.994433370 0.080675220
0.328137510 0.327938770 0.157726790
0.077102670 0.577843240 0.157364810
0.076628350 0.327718510 0.157377940
0.826923880 0.577776820 0.157525160
0.577610670 0.078605380 0.157921030
0.577413030 0.828103510 0.157832250
0.327272360 0.078272290 0.157775420
0.826987130 0.828944900 0.157761430
0.577420240 0.577820760 0.158057620
0.578368680 0.328104280 0.157974010
0.327643110 0.577900600 0.158039430
0.826981860 0.328042970 0.158068030
0.327359220 0.828414360 0.157857650
0.077145550 0.077904650 0.157845270
0.078350930 0.826492320 0.159020340
0.827628750 0.078178490 0.157998440
0.413790530 0.408057060 0.236821280
0.411732010 0.159724050 0.237036500
0.160552790 0.406702900 0.235014620
0.661329820 0.160523370 0.237549080
0.161705260 0.658716510 0.236873350
0.909782050 0.911675360 0.237304430
0.908089360 0.661546060 0.235692800
0.660227520 0.911368450 0.237005970
0.160980510 0.159504420 0.236947190
0.909934310 0.410516850 0.237047330
0.910734710 0.160724970 0.237172360
0.661411170 0.410188100 0.238201520
0.411158290 0.910405120 0.236976840
0.411853080 0.660918430 0.236677530
0.161375230 0.911357470 0.237220280
0.660515650 0.660625970 0.237086070
0.600458800 0.340197770 0.326072630
0.452172460 0.560660270 0.308505650
0.243388550 0.504941740 0.328405320
0.115189370 0.656314280 0.327933170
0.427704770 0.592923880 0.341441340
0.155491840 0.568428490 0.311717850
0.596165710 0.344628550 0.360534620
0.345635100 0.449976510 0.380214820
0.459742930 0.479698290 0.381349910
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)
0.66017723 0.66254959 0.00114501
0.41031815 0.91266199 0.00099119
0.41038823 0.66262888 0.00130474
0.16025702 0.91257781 0.00136330
0.91021501 0.41247080 0.00121399
0.91048019 0.16242991 0.00125333
0.66033139 0.41261821 0.00120572
0.16022169 0.16256370 0.00094048
0.91036875 0.91259852 0.00149758
0.91008811 0.66267835 0.00116833
0.66013167 0.91262505 0.00120336
0.16040252 0.66253571 0.00125381
0.66030792 0.16251359 0.00120806
0.41045935 0.41252109 0.00138699
0.41035336 0.16243248 0.00122670
0.16037027 0.41243362 0.00119237
0.74365080 0.74559731 0.08006803
0.74352195 0.49548151 0.08023453
0.49352261 0.74583400 0.08014746
0.99370640 0.49560584 0.07988564
0.49375254 0.99549590 0.08018739
0.24387414 0.24541966 0.08000369
0.24395408 0.99553992 0.07999271
0.99398710 0.24520028 0.08014219
0.49358643 0.49577567 0.08034984
0.24367567 0.74539002 0.08043680
0.24383836 0.49555393 0.08017152
0.99413676 0.74533759 0.08033198
0.74405430 0.24534432 0.08014897
0.74371794 0.99553563 0.08024989
0.49378900 0.24554848 0.08025249
0.99442950 0.99443337 0.08067522
0.32813751 0.32793877 0.15772679
0.07710267 0.57784324 0.15736481
0.07662835 0.32771851 0.15737794
0.82692388 0.57777682 0.15752516
0.57761067 0.07860538 0.15792103
0.57741303 0.82810351 0.15783225
0.32727236 0.07827229 0.15777542
0.82698713 0.82894490 0.15776143
0.57742024 0.57782076 0.15805762
0.57836868 0.32810428 0.15797401
0.32764311 0.57790060 0.15803943
0.82698186 0.32804297 0.15806803
0.32735922 0.82841436 0.15785765
0.07714555 0.07790465 0.15784527
0.07835093 0.82649232 0.15902034
0.82762875 0.07817849 0.15799844
0.41379053 0.40805706 0.23682128
0.41173201 0.15972405 0.23703650
0.16055279 0.40670290 0.23501462
0.66132982 0.16052337 0.23754908
0.16170526 0.65871651 0.23687335
0.90978205 0.91167536 0.23730443
0.90808936 0.66154606 0.23569280
0.66022752 0.91136845 0.23700597
0.16098051 0.15950442 0.23694719
0.90993431 0.41051685 0.23704733
0.91073471 0.16072497 0.23717236
0.66141117 0.41018810 0.23820152
0.41115829 0.91040512 0.23697684
0.41185308 0.66091843 0.23667753
0.16137523 0.91135747 0.23722028
0.66051565 0.66062597 0.23708607
0.60045880 0.34019777 0.32607263
0.45217246 0.56066027 0.30850565
0.24338855 0.50494174 0.32840532
0.11518937 0.65631428 0.32793317
0.42770477 0.59292388 0.34144134
0.15549184 0.56842849 0.31171785
0.59616571 0.34462855 0.36053462
0.34563510 0.44997651 0.38021482
0.45974293 0.47969829 0.38134991
position of ions in cartesian coordinates (Angst):
10.99212792 6.36149387 0.03326530
9.60845092 8.76295713 0.02879646
8.22318211 6.36225517 0.03790584
6.83558185 8.76214887 0.03960715
12.37797246 3.96035331 0.03526934
10.99482357 1.55957666 0.03641226
9.60835523 3.96176868 0.03502907
2.67752522 1.56086125 0.02732321
15.15210944 8.76234772 0.04350831
13.76357831 6.36273016 0.03394281
12.37790334 8.76260245 0.03496051
5.45109937 6.36136060 0.03642621
8.22165283 1.56038012 0.03509706
6.83751085 3.96083617 0.04029541
5.44998230 1.55960134 0.03563859
4.06431366 3.95999633 0.03464123
12.37796173 7.15887956 2.32616944
10.99002901 4.75738365 2.33100667
9.60612789 7.16115214 2.32847707
13.76448789 4.75857741 2.32087057
10.99266510 9.55828991 2.32963714
4.06427925 2.35640575 2.32430021
8.22341889 9.55871257 2.32398121
12.37948955 2.35429936 2.32832397
8.22064988 4.76020804 2.33435670
6.83363899 7.15688925 2.33688310
5.45048911 4.75807899 2.32917607
15.15363446 7.15638584 2.33383782
9.60930838 2.35568237 2.32852094
13.76422642 9.55867138 2.33145291
6.83577410 2.35764262 2.33152845
16.53772977 9.54808799 2.34380977
5.45593917 3.14871597 4.58234377
4.05807399 5.54818278 4.57182738
2.66626158 3.14660113 4.57220884
12.37089762 5.54754505 4.57648594
6.83965591 0.75473240 4.58798691
10.99226931 7.95106582 4.58540764
4.06233396 0.75153423 4.58375659
13.76393629 7.95914446 4.58335015
9.60491961 5.54796694 4.59195518
8.23114431 3.15030512 4.58952611
6.83610845 5.54873353 4.59142672
10.98715359 3.14971645 4.59225762
8.22167123 7.95405046 4.58614557
1.28716535 0.74800432 4.58578590
5.45028680 7.93559592 4.61992452
9.60921460 0.75063360 4.59023586
6.84969718 3.91797463 6.88022953
5.45025321 1.53359625 6.88648219
4.03456928 3.90497261 6.82774170
8.22194985 1.54127095 6.90137387
5.44437118 6.32469041 6.88174229
15.14048726 8.75348396 6.89426620
13.73514158 6.35185844 6.84744446
12.37200012 8.75053716 6.88559522
2.66897922 1.53148746 6.88388752
12.36402874 3.94159239 6.88679683
10.98819416 1.54320662 6.89042925
9.60685545 3.93843589 6.92032883
9.60525462 8.74128771 6.88474892
8.22994096 6.34583222 6.87605324
6.84121443 8.75043173 6.89182144
10.98521645 6.34302416 6.88792232
8.54309487 3.26642120 9.47319657
8.12118185 5.38319987 8.96283342
5.49754296 4.84821639 9.54096684
4.91533758 6.30162531 9.52724974
8.02876273 5.69298009 9.91969467
4.87497659 5.45778672 9.05615558
8.52005962 3.30896349 10.47440052
6.32644316 4.32046575 11.04615781
7.75630628 4.60584049 11.07913491
--------------------------------------------------------------------------------------------------------
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) : 0.4229633E+04 (-0.2539435E+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] -14316.099179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433027
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405531.16266518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34923814
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00361539
eigenvalues EBANDS = 2471.46594461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.63296464 eV
energy without entropy = 4229.62934925 energy(sigma->0) = 4229.63175951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.4335400E+04 (-0.3932457E+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] -14316.099179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433027
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405531.16266518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34923814
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00100093
eigenvalues EBANDS = -1863.92963819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.76723448 eV
energy without entropy = -105.76623355 energy(sigma->0) = -105.76690084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3209218E+03 (-0.3006109E+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] -14316.099179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433027
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405531.16266518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34923814
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00552405
eigenvalues EBANDS = -2184.85797822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.68904953 eV
energy without entropy = -426.69457358 energy(sigma->0) = -426.69089088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8453650E+01 (-0.8355669E+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] -14316.099179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433027
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405531.16266518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34923814
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01029592
eigenvalues EBANDS = -2193.31640035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14269980 eV
energy without entropy = -435.15299571 energy(sigma->0) = -435.14613177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.2856883E+00 (-0.2846451E+00)
number of electron 674.0000010 magnetization 69.7863519
augmentation part 188.7234281 magnetization 54.6309041
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14316.099179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10004E+02 rms(broyden)= 0.10004E+02
rms(prec ) = 0.10071E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433027
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405531.16266518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34923814
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01038875
eigenvalues EBANDS = -2193.60218152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.42838814 eV
energy without entropy = -435.43877689 energy(sigma->0) = -435.43185105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9725
total energy-change (2. order) : 0.5722789E+02 (-0.1142752E+02)
number of electron 674.0000011 magnetization 66.4588337
augmentation part 198.5603101 magnetization 48.0585477
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.146246 electrons x Angstroem
Tr[quadrupol] -14306.752693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000626 eV
added-field ion interaction -0.093999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68054E+01 rms(broyden)= 0.68052E+01
rms(prec ) = 0.70072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
1.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55771332
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404798.22582296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.68899537
PAW double counting = 52129.66129490 -50420.87976739
entropy T*S EENTRO = -0.00057778
eigenvalues EBANDS = -2787.46290995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.20049679 eV
energy without entropy = -378.19991901 energy(sigma->0) = -378.20030420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10044
total energy-change (2. order) :-0.1380041E+03 (-0.1769195E+02)
number of electron 674.0000010 magnetization 63.5338738
augmentation part 194.1261825 magnetization 52.5747879
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -1.862115 electrons x Angstroem
Tr[quadrupol] -14328.568893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.101443 eV
added-field ion interaction -32.138382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93192E+01 rms(broyden)= 0.93190E+01
rms(prec ) = 0.10646E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8639
1.3867 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.41251260
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405594.40554318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.68691737
PAW double counting = 57334.51790968 -55671.80294957
entropy T*S EENTRO = 0.01298210
eigenvalues EBANDS = -2037.08702735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -516.20462066 eV
energy without entropy = -516.21760275 energy(sigma->0) = -516.20894802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10087
total energy-change (2. order) : 0.8624669E+02 (-0.7374458E+01)
number of electron 674.0000011 magnetization 62.0632567
augmentation part 199.8106935 magnetization 49.4000602
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.648911 electrons x Angstroem
Tr[quadrupol] -14319.385796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079543 eV
added-field ion interaction 8.779673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58907E+01 rms(broyden)= 0.58904E+01
rms(prec ) = 0.74164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
1.6963 0.5205 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.35246762
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405079.47417447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.92274504
PAW double counting = 60410.62521892 -58781.22827969
entropy T*S EENTRO = 0.00159049
eigenvalues EBANDS = -2477.61807371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.95792809 eV
energy without entropy = -429.95951858 energy(sigma->0) = -429.95845825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.3867475E+02 (-0.4514021E+01)
number of electron 674.0000010 magnetization 59.7274614
augmentation part 199.3852818 magnetization 47.0817921
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.408621 electrons x Angstroem
Tr[quadrupol] -14311.192646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.169725 eV
added-field ion interaction -20.011220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75057E+01 rms(broyden)= 0.75055E+01
rms(prec ) = 0.10467E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
2.1504 0.7282 0.3057 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.47139269
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404866.33538161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.66393093
PAW double counting = 61278.81206621 -59657.34427267
entropy T*S EENTRO = 0.00767208
eigenvalues EBANDS = -2692.36866247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -468.63267713 eV
energy without entropy = -468.64034921 energy(sigma->0) = -468.63523449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) : 0.7062345E+02 (-0.4696953E+01)
number of electron 674.0000011 magnetization 57.8824052
augmentation part 201.5453239 magnetization 39.0659057
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.279159 electrons x Angstroem
Tr[quadrupol] -14319.059696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047869 eV
added-field ion interaction 10.627465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45866E+01 rms(broyden)= 0.45862E+01
rms(prec ) = 0.53423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
2.3059 0.7460 0.3231 0.2696 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.23193326
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405032.33507172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.48689267
PAW double counting = 62364.44756486 -60752.63142175
entropy T*S EENTRO = 0.00188755
eigenvalues EBANDS = -2479.67159192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.00922933 eV
energy without entropy = -398.01111688 energy(sigma->0) = -398.00985851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9621
total energy-change (2. order) : 0.2220515E+02 (-0.8145145E+00)
number of electron 674.0000011 magnetization 56.9360666
augmentation part 201.5010947 magnetization 41.2815851
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.309871 electrons x Angstroem
Tr[quadrupol] -14319.335524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002809 eV
added-field ion interaction 2.574458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23847E+01 rms(broyden)= 0.23847E+01
rms(prec ) = 0.25940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
1.9971 0.7804 0.7804 0.2981 0.2981 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.22398691
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405077.32704192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.19167915
PAW double counting = 62918.03453988 -61309.72962452
entropy T*S EENTRO = 0.01282090
eigenvalues EBANDS = -2400.67101517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.80407705 eV
energy without entropy = -375.81689795 energy(sigma->0) = -375.80835068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) : 0.3003969E+00 (-0.6731555E+00)
number of electron 674.0000011 magnetization 55.8651314
augmentation part 201.1896723 magnetization 39.7686354
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.214596 electrons x Angstroem
Tr[quadrupol] -14317.428333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001347 eV
added-field ion interaction 2.423177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17513E+01 rms(broyden)= 0.17512E+01
rms(prec ) = 0.20114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
1.9609 0.8079 0.8079 0.5571 0.2793 0.2793 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.07416728
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405047.60767436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.12609017
PAW double counting = 62106.53066765 -60487.44293999
entropy T*S EENTRO = -0.00289630
eigenvalues EBANDS = -2440.64167232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.50368017 eV
energy without entropy = -375.50078387 energy(sigma->0) = -375.50271474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10049
total energy-change (2. order) :-0.1779772E+01 (-0.2196798E+00)
number of electron 674.0000011 magnetization 54.2136119
augmentation part 200.9768638 magnetization 38.3266724
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.053376 electrons x Angstroem
Tr[quadrupol] -14317.886735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 0.602714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13169E+01 rms(broyden)= 0.13168E+01
rms(prec ) = 0.13912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
2.0081 0.9004 0.9004 0.7104 0.2917 0.2917 0.1072 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25496793
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405069.47827258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.57984970
PAW double counting = 62126.41393600 -60506.70603527
entropy T*S EENTRO = -0.00607262
eigenvalues EBANDS = -2416.80240352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28345265 eV
energy without entropy = -377.27738003 energy(sigma->0) = -377.28142844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) :-0.3482196E+01 (-0.1160173E+00)
number of electron 674.0000011 magnetization 51.9567015
augmentation part 200.7930407 magnetization 35.3613251
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.132882 electrons x Angstroem
Tr[quadrupol] -14318.798956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000517 eV
added-field ion interaction -1.500474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12010E+01 rms(broyden)= 0.12009E+01
rms(prec ) = 0.13685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
2.0091 1.0133 1.0133 0.6563 0.3627 0.2850 0.2850 0.1072 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15134723
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405111.11296944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.88691370
PAW double counting = 62277.24671453 -60658.27550530
entropy T*S EENTRO = -0.00511078
eigenvalues EBANDS = -2373.11761591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.76564827 eV
energy without entropy = -380.76053749 energy(sigma->0) = -380.76394468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10845
total energy-change (2. order) :-0.5419659E+01 (-0.1679393E+00)
number of electron 674.0000011 magnetization 49.4356639
augmentation part 200.5328039 magnetization 33.2264993
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.171931 electrons x Angstroem
Tr[quadrupol] -14319.708662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000865 eV
added-field ion interaction -2.967366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11469E+01 rms(broyden)= 0.11468E+01
rms(prec ) = 0.13905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
1.9572 1.2416 1.2416 0.6526 0.5626 0.5626 0.2847 0.2847 0.1072 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68410669
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405154.35652885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32583018
PAW double counting = 62232.64828679 -60611.95324626
entropy T*S EENTRO = -0.00018686
eigenvalues EBANDS = -2332.99414670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.18530730 eV
energy without entropy = -386.18512044 energy(sigma->0) = -386.18524501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.4870241E+01 (-0.2171224E+00)
number of electron 674.0000011 magnetization 46.6963397
augmentation part 200.2033209 magnetization 31.5200456
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.066960 electrons x Angstroem
Tr[quadrupol] -14320.529944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -0.955888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85976E+00 rms(broyden)= 0.85973E+00
rms(prec ) = 0.92912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7317
1.8004 1.5057 1.5057 0.9381 0.5783 0.5783 0.1072 0.2863 0.2863 0.2589
0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69631895
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405184.82199498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.31541768
PAW double counting = 62093.77127298 -60470.69182214
entropy T*S EENTRO = 0.00634788
eigenvalues EBANDS = -2308.79166683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.05554876 eV
energy without entropy = -391.06189663 energy(sigma->0) = -391.05766472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.4309059E+01 (-0.9425320E-01)
number of electron 674.0000011 magnetization 45.3978568
augmentation part 200.0960719 magnetization 30.8160388
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.017016 electrons x Angstroem
Tr[quadrupol] -14321.282252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.141371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67128E+00 rms(broyden)= 0.67125E+00
rms(prec ) = 0.68775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
1.7191 1.7191 1.3955 0.9762 0.5394 0.5394 0.5180 0.1072 0.2850 0.2850
0.2537 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79370015
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405206.59279921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.21212450
PAW double counting = 62030.01317631 -60405.93610219
entropy T*S EENTRO = -0.00008067
eigenvalues EBANDS = -2290.31520477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.36460818 eV
energy without entropy = -395.36452751 energy(sigma->0) = -395.36458129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.1336756E+01 (-0.2468480E-01)
number of electron 674.0000011 magnetization 42.2659736
augmentation part 200.0794318 magnetization 28.0289934
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.017117 electrons x Angstroem
Tr[quadrupol] -14321.506396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.011002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62606E+00 rms(broyden)= 0.62606E+00
rms(prec ) = 0.64249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
2.0682 2.0682 0.9287 0.9287 0.7464 0.7464 0.7326 0.1072 0.2854 0.2854
0.3110 0.2439 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64132706
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405210.42030486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.29978666
PAW double counting = 62025.69660560 -60401.68149698
entropy T*S EENTRO = -0.00363988
eigenvalues EBANDS = -2286.69421972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.70136443 eV
energy without entropy = -396.69772455 energy(sigma->0) = -396.70015114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11542
total energy-change (2. order) :-0.2853617E+01 (-0.7370277E-01)
number of electron 674.0000011 magnetization 39.0832913
augmentation part 200.1190661 magnetization 25.9233082
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.008207 electrons x Angstroem
Tr[quadrupol] -14321.733632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.054250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60279E+00 rms(broyden)= 0.60278E+00
rms(prec ) = 0.62142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
2.3534 2.2450 0.9928 0.9928 0.7784 0.7784 0.7142 0.1072 0.3912 0.2855
0.2855 0.2744 0.2020 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70658560
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405210.64155062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.39953932
PAW double counting = 61999.07010229 -60375.15618531
entropy T*S EENTRO = -0.01293645
eigenvalues EBANDS = -2287.38111350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.55498096 eV
energy without entropy = -399.54204451 energy(sigma->0) = -399.55066881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11860
total energy-change (2. order) :-0.2416341E+01 (-0.7928361E-01)
number of electron 674.0000011 magnetization 36.6248577
augmentation part 200.1603272 magnetization 24.7521260
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.059332 electrons x Angstroem
Tr[quadrupol] -14321.754458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -1.555091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54756E+00 rms(broyden)= 0.54755E+00
rms(prec ) = 0.56896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7417
2.4412 2.2675 1.0478 1.0478 0.8232 0.8232 0.5484 0.4641 0.1072 0.2855
0.2855 0.3250 0.2520 0.2037 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09714383
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405207.51236356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.82488711
PAW double counting = 61960.30121633 -60336.29911430
entropy T*S EENTRO = -0.02071014
eigenvalues EBANDS = -2289.82295935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.97132238 eV
energy without entropy = -401.95061224 energy(sigma->0) = -401.96441900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.2101244E+01 (-0.4435188E-01)
number of electron 674.0000011 magnetization 31.8873339
augmentation part 200.1575537 magnetization 21.0828756
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.069570 electrons x Angstroem
Tr[quadrupol] -14321.801623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -2.446157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49817E+00 rms(broyden)= 0.49816E+00
rms(prec ) = 0.51025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8026
2.8490 2.0880 1.2977 1.2977 0.9380 0.9380 0.5770 0.5770 0.6137 0.1072
0.2854 0.2854 0.3270 0.2506 0.2022 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.20603950
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405202.75297095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.20839048
PAW double counting = 61933.38849569 -60309.28352354
entropy T*S EENTRO = -0.01963883
eigenvalues EBANDS = -2294.27993660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07256654 eV
energy without entropy = -404.05292771 energy(sigma->0) = -404.06602027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12849
total energy-change (2. order) :-0.3550174E+01 (-0.1271787E+00)
number of electron 674.0000011 magnetization 23.6042785
augmentation part 200.0895419 magnetization 14.4375536
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.044938 electrons x Angstroem
Tr[quadrupol] -14322.028946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -1.848231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44217E+00 rms(broyden)= 0.44216E+00
rms(prec ) = 0.45440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9735
5.4749 2.0232 1.6063 1.6063 0.9464 0.9464 0.7025 0.5949 0.5949 0.1072
0.4039 0.2854 0.2854 0.3141 0.2492 0.2025 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80404804
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405195.86666295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31330534
PAW double counting = 61916.88405378 -60293.08411164
entropy T*S EENTRO = -0.00842733
eigenvalues EBANDS = -2302.12552329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.62274035 eV
energy without entropy = -407.61431302 energy(sigma->0) = -407.61993124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14127
total energy-change (2. order) :-0.3691649E+01 (-0.2504135E+00)
number of electron 674.0000011 magnetization 22.4097976
augmentation part 200.0413110 magnetization 17.1905692
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.002027 electrons x Angstroem
Tr[quadrupol] -14322.256694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.077327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62056E+00 rms(broyden)= 0.62054E+00
rms(prec ) = 0.66681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9488
5.7611 2.0641 1.6398 1.6398 0.9496 0.9496 0.6978 0.5990 0.5990 0.4220
0.1072 0.2854 0.2854 0.3176 0.2492 0.2025 0.2056 0.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57501021
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405175.66951954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.25903682
PAW double counting = 61865.25174798 -60242.12114489
entropy T*S EENTRO = -0.02508467
eigenvalues EBANDS = -2324.04501337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31438976 eV
energy without entropy = -411.28930509 energy(sigma->0) = -411.30602820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) :-0.1351746E+01 (-0.8105305E-02)
number of electron 674.0000011 magnetization 22.5378463
augmentation part 200.0173672 magnetization 17.9170374
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.011359 electrons x Angstroem
Tr[quadrupol] -14322.135688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.433298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56241E+00 rms(broyden)= 0.56241E+00
rms(prec ) = 0.58794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9057
5.7213 2.0461 1.6256 1.6256 0.9472 0.9472 0.7047 0.5973 0.5973 0.4266
0.1072 0.2854 0.2854 0.3186 0.2494 0.2024 0.2059 0.1568 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21903561
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405169.61891960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88322506
PAW double counting = 61846.86955585 -60223.82490114
entropy T*S EENTRO = -0.02359464
eigenvalues EBANDS = -2329.63111412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66613528 eV
energy without entropy = -412.64254063 energy(sigma->0) = -412.65827040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10983
total energy-change (2. order) :-0.2175409E+00 (-0.1298633E-02)
number of electron 674.0000011 magnetization 22.9727627
augmentation part 200.0202025 magnetization 18.2794218
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.010468 electrons x Angstroem
Tr[quadrupol] -14322.143590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.399283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56260E+00 rms(broyden)= 0.56260E+00
rms(prec ) = 0.58960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
5.6876 2.0549 1.6174 1.6174 0.9449 0.9449 0.7098 0.5966 0.5966 0.3869
0.4315 0.2854 0.2854 0.3197 0.1072 0.2492 0.2024 0.2059 0.1472 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25305114
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405170.54037153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66483042
PAW double counting = 61849.36274683 -60226.31616840
entropy T*S EENTRO = -0.02414120
eigenvalues EBANDS = -2328.74420114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88367617 eV
energy without entropy = -412.85953497 energy(sigma->0) = -412.87562910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) : 0.1140293E+00 (-0.4766992E-03)
number of electron 674.0000011 magnetization 23.1884804
augmentation part 200.0173174 magnetization 18.2577418
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.009432 electrons x Angstroem
Tr[quadrupol] -14322.192022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.359769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55750E+00 rms(broyden)= 0.55750E+00
rms(prec ) = 0.58538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
5.6221 2.0673 1.6084 1.6084 0.9920 0.9417 0.9417 0.7083 0.5959 0.5959
0.4167 0.1072 0.2854 0.2854 0.3172 0.2839 0.2839 0.2494 0.2057 0.2024
0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29256582
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405173.20771270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78162875
PAW double counting = 61850.93445351 -60227.83669149
entropy T*S EENTRO = -0.02582172
eigenvalues EBANDS = -2326.16864670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76964685 eV
energy without entropy = -412.74382512 energy(sigma->0) = -412.76103961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) : 0.3241356E-01 (-0.1379312E-03)
number of electron 674.0000011 magnetization 26.4486884
augmentation part 200.0153262 magnetization 21.3999323
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.010077 electrons x Angstroem
Tr[quadrupol] -14322.208656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.384380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55407E+00 rms(broyden)= 0.55407E+00
rms(prec ) = 0.58162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
5.6663 2.8723 2.0506 1.5848 1.5848 0.9303 0.9303 0.6890 0.6034 0.6034
0.5411 0.5411 0.4093 0.1072 0.2854 0.2854 0.3186 0.2502 0.2395 0.2044
0.2028 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26795509
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405174.21528567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81783882
PAW double counting = 61851.62613174 -60228.51215604
entropy T*S EENTRO = -0.02656495
eigenvalues EBANDS = -2325.15572997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73723328 eV
energy without entropy = -412.71066833 energy(sigma->0) = -412.72837830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15983
total energy-change (2. order) : 0.4235719E+00 (-0.7921365E-02)
number of electron 674.0000011 magnetization 29.8036699
augmentation part 200.0442617 magnetization 22.8022868
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.028512 electrons x Angstroem
Tr[quadrupol] -14322.384190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.087569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50495E+00 rms(broyden)= 0.50494E+00
rms(prec ) = 0.53056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0419
5.9926 4.7714 1.9940 1.5736 1.5736 0.9197 0.9197 0.7312 0.7312 0.6978
0.6047 0.6047 0.4886 0.1072 0.2854 0.2854 0.3290 0.2709 0.2554 0.2422
0.2047 0.2026 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56474532
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405185.25346098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37650684
PAW double counting = 61874.52476818 -60251.47072481
entropy T*S EENTRO = -0.02381374
eigenvalues EBANDS = -2313.49225985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31366135 eV
energy without entropy = -412.28984761 energy(sigma->0) = -412.30572343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17127
total energy-change (2. order) :-0.4991415E-01 (-0.1206714E-01)
number of electron 674.0000011 magnetization 37.0576514
augmentation part 200.0900477 magnetization 28.3298100
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.045656 electrons x Angstroem
Tr[quadrupol] -14322.437428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -1.741545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53865E+00 rms(broyden)= 0.53864E+00
rms(prec ) = 0.56723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
8.2364 6.1368 1.8834 1.6090 1.6090 0.9736 0.9736 0.8621 0.8621 0.6897
0.5962 0.5962 0.5677 0.1072 0.2854 0.2854 0.3416 0.3028 0.2580 0.2474
0.2050 0.2025 0.1804 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91073214
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405189.42431675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68332906
PAW double counting = 61897.76405526 -60274.94529630
entropy T*S EENTRO = -0.00964849
eigenvalues EBANDS = -2308.80300811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36357550 eV
energy without entropy = -412.35392700 energy(sigma->0) = -412.36035933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17779
total energy-change (2. order) : 0.7467373E+00 (-0.3243115E-01)
number of electron 674.0000011 magnetization 31.0275856
augmentation part 200.1088481 magnetization 20.7239773
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.060962 electrons x Angstroem
Tr[quadrupol] -14322.360515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -2.325377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83236E+00 rms(broyden)= 0.83235E+00
rms(prec ) = 0.84619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0501
6.9274 5.2021 1.9678 1.5581 1.5581 0.8828 0.8828 0.8658 0.8658 0.7849
0.5944 0.5944 0.3876 0.5712 0.1072 0.2854 0.2854 0.3477 0.3070 0.2558
0.2471 0.2050 0.2025 0.1778 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32685167
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405189.35535237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.21734633
PAW double counting = 61939.45231888 -60317.22474325
entropy T*S EENTRO = 0.00601014
eigenvalues EBANDS = -2308.49984727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61683816 eV
energy without entropy = -411.62284831 energy(sigma->0) = -411.61884154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16400
total energy-change (2. order) :-0.1401296E+01 (-0.1145493E-01)
number of electron 674.0000011 magnetization 22.3986645
augmentation part 200.1368248 magnetization 13.0454856
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.054150 electrons x Angstroem
Tr[quadrupol] -14322.132488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -2.065523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55932E+00 rms(broyden)= 0.55932E+00
rms(prec ) = 0.57795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
8.5902 2.0510 2.0510 2.0850 1.6323 1.6323 0.9862 0.9862 0.8119 0.7390
0.7390 0.5794 0.5794 0.6037 0.4758 0.1072 0.2854 0.2854 0.3372 0.3060
0.2549 0.2476 0.2048 0.2026 0.1887 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58672932
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405176.08590785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39563987
PAW double counting = 61886.85776554 -60264.29119941
entropy T*S EENTRO = -0.01010646
eigenvalues EBANDS = -2321.93163306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01813433 eV
energy without entropy = -413.00802788 energy(sigma->0) = -413.01476552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17823
total energy-change (2. order) :-0.3300651E+00 (-0.4671140E-01)
number of electron 674.0000011 magnetization 16.5883235
augmentation part 200.1432315 magnetization 10.3293804
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.029979 electrons x Angstroem
Tr[quadrupol] -14321.214905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.143537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48929E+00 rms(broyden)= 0.48926E+00
rms(prec ) = 0.51138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
11.5163 2.2445 2.2445 2.1503 1.7556 1.7556 1.0606 1.0606 0.7354 0.7354
0.6932 0.6932 0.5929 0.5929 0.5667 0.1072 0.2854 0.2854 0.3494 0.3102
0.2682 0.2566 0.2471 0.2048 0.2026 0.1768 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50877393
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405134.23191523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63489018
PAW double counting = 61784.09435859 -60161.20726975
entropy T*S EENTRO = -0.02712768
eigenvalues EBANDS = -2364.58048717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.34819943 eV
energy without entropy = -413.32107175 energy(sigma->0) = -413.33915687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17501
total energy-change (2. order) :-0.4213658E+00 (-0.2205680E-01)
number of electron 674.0000011 magnetization 10.9124828
augmentation part 200.1311951 magnetization 7.4469644
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.015552 electrons x Angstroem
Tr[quadrupol] -14320.266553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.454025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57553E+00 rms(broyden)= 0.57551E+00
rms(prec ) = 0.60249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
14.6227 2.1998 2.1998 2.1766 1.8031 1.8031 1.1290 1.1290 0.7756 0.7756
0.6070 0.6070 0.6267 0.6267 0.5700 0.3865 0.1072 0.2854 0.2854 0.3307
0.2988 0.2579 0.2473 0.2048 0.2025 0.1767 0.1879 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10635515
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405093.96880430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86318332
PAW double counting = 61737.74549023 -60115.12990429
entropy T*S EENTRO = -0.01772673
eigenvalues EBANDS = -2405.82873637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76956528 eV
energy without entropy = -413.75183854 energy(sigma->0) = -413.76365637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17082
total energy-change (2. order) :-0.9247053E+00 (-0.1559944E-01)
number of electron 674.0000011 magnetization 6.9092111
augmentation part 200.1446917 magnetization 5.2597839
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.045768 electrons x Angstroem
Tr[quadrupol] -14319.481409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 1.199571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42674E+00 rms(broyden)= 0.42673E+00
rms(prec ) = 0.44280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
17.3176 2.0929 2.0929 2.1781 1.8038 1.8038 1.1969 1.1969 0.7706 0.7706
0.6195 0.6195 0.5916 0.5916 0.5530 0.4762 0.1072 0.2854 0.2854 0.3434
0.2953 0.2953 0.2498 0.2462 0.2048 0.2026 0.1888 0.1768 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85184716
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405060.33192540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60709442
PAW double counting = 61713.69451619 -60091.44434279
entropy T*S EENTRO = 0.01040370
eigenvalues EBANDS = -2439.54244159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69427061 eV
energy without entropy = -414.70467431 energy(sigma->0) = -414.69773851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15307
total energy-change (2. order) :-0.8897957E+00 (-0.4932356E-02)
number of electron 674.0000011 magnetization 6.2244350
augmentation part 200.1699170 magnetization 5.0855664
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.056210 electrons x Angstroem
Tr[quadrupol] -14318.997383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction 0.634717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23833E+00 rms(broyden)= 0.23833E+00
rms(prec ) = 0.25165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
17.5742 2.0899 2.0899 2.1637 1.7983 1.7983 1.2106 1.2106 0.7582 0.7582
0.6135 0.6135 0.6032 0.6032 0.5578 0.1072 0.3189 0.3189 0.3770 0.2854
0.2854 0.3254 0.2909 0.2588 0.2474 0.2049 0.2025 0.1869 0.1766 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28696252
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405039.77721559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52750165
PAW double counting = 61715.16425821 -60093.22190826
entropy T*S EENTRO = 0.01422783
eigenvalues EBANDS = -2459.03847039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58406632 eV
energy without entropy = -415.59829415 energy(sigma->0) = -415.58880893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10844
total energy-change (2. order) :-0.2864855E+00 (-0.3008781E-03)
number of electron 674.0000011 magnetization 5.6009890
augmentation part 200.1759752 magnetization 4.5634631
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.056945 electrons x Angstroem
Tr[quadrupol] -14318.853743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 0.643009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20857E+00 rms(broyden)= 0.20856E+00
rms(prec ) = 0.22135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
18.1247 2.1248 2.1248 2.0679 1.7825 1.7825 1.2505 1.2505 0.7392 0.7392
0.7202 0.7202 0.6567 0.6567 0.6205 0.6205 0.5682 0.4594 0.1072 0.2854
0.2854 0.3460 0.3080 0.2880 0.2536 0.2471 0.2048 0.2026 0.1877 0.1768
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29525201
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405034.74874282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21023812
PAW double counting = 61723.46425529 -60101.61292517
entropy T*S EENTRO = 0.01206019
eigenvalues EBANDS = -2463.95126716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87055183 eV
energy without entropy = -415.88261202 energy(sigma->0) = -415.87457189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12359
total energy-change (2. order) :-0.2599820E+00 (-0.8004256E-03)
number of electron 674.0000011 magnetization 3.5047844
augmentation part 200.1898416 magnetization 2.6070681
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.074953 electrons x Angstroem
Tr[quadrupol] -14318.663156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction 3.753587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18249E+00 rms(broyden)= 0.18249E+00
rms(prec ) = 0.19739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
20.1417 2.1245 2.1245 1.8399 1.8399 1.6718 1.6718 1.5258 1.0141 1.0141
0.6783 0.6783 0.7173 0.7173 0.5908 0.5908 0.5765 0.5765 0.1072 0.2854
0.2854 0.3575 0.3214 0.3072 0.2702 0.2532 0.2471 0.2048 0.2026 0.1876
0.1767 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40576042
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -405023.22650482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88870619
PAW double counting = 61754.24054806 -60132.66758431
entropy T*S EENTRO = 0.00977922
eigenvalues EBANDS = -2478.24181627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13053381 eV
energy without entropy = -416.14031303 energy(sigma->0) = -416.13379355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15308
total energy-change (2. order) :-0.3921275E+00 (-0.3372712E-02)
number of electron 674.0000011 magnetization 2.7407339
augmentation part 200.2251888 magnetization 2.2724296
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.109331 electrons x Angstroem
Tr[quadrupol] -14317.827741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction 7.106219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11509E+00 rms(broyden)= 0.11508E+00
rms(prec ) = 0.11948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
20.9062 2.3041 2.3041 1.8092 1.8092 1.7120 1.7120 1.4372 1.0569 1.0569
0.7367 0.7367 0.6821 0.6821 0.5749 0.5749 0.6032 0.5238 0.5238 0.1072
0.2854 0.2854 0.3487 0.3120 0.2917 0.2588 0.2474 0.2513 0.2048 0.2026
0.1877 0.1767 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.75820673
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404990.92273873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27101151
PAW double counting = 61810.48314407 -60189.55420615
entropy T*S EENTRO = 0.00196087
eigenvalues EBANDS = -2513.02061736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52266135 eV
energy without entropy = -416.52462222 energy(sigma->0) = -416.52331498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12909
total energy-change (2. order) :-0.1156733E+00 (-0.7955462E-03)
number of electron 674.0000011 magnetization 2.3784677
augmentation part 200.2337100 magnetization 2.0765548
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.123127 electrons x Angstroem
Tr[quadrupol] -14317.481622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction 8.737628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99528E-01 rms(broyden)= 0.99526E-01
rms(prec ) = 0.10341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
21.4574 2.3377 2.3377 1.7893 1.7893 1.7268 1.7268 1.4652 1.1067 1.1067
0.8271 0.8271 0.6349 0.6349 0.5872 0.5872 0.6271 0.5857 0.5857 0.1072
0.2854 0.2854 0.3506 0.3223 0.2994 0.2791 0.2528 0.2474 0.2393 0.2048
0.2026 0.1877 0.1767 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.38952189
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404978.03862173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08159463
PAW double counting = 61814.29656419 -60193.42832181
entropy T*S EENTRO = 0.00034967
eigenvalues EBANDS = -2527.39999920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63833465 eV
energy without entropy = -416.63868432 energy(sigma->0) = -416.63845121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.4919089E-01 (-0.3338643E-03)
number of electron 674.0000011 magnetization 1.9809129
augmentation part 200.2371540 magnetization 1.7452778
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.128454 electrons x Angstroem
Tr[quadrupol] -14317.239506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction 9.115682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92315E-01 rms(broyden)= 0.92314E-01
rms(prec ) = 0.96462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
21.9715 2.3226 2.3226 1.7772 1.7772 1.7026 1.7026 1.5822 1.1327 1.1327
0.8801 0.8801 0.6382 0.6382 0.5957 0.5957 0.6486 0.6141 0.6141 0.1072
0.3892 0.2854 0.2854 0.3535 0.3034 0.3034 0.2648 0.2528 0.2469 0.2048
0.2026 0.1767 0.1668 0.1875 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76753680
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404970.07864244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01238394
PAW double counting = 61807.75040345 -60186.76959792
entropy T*S EENTRO = -0.00006498
eigenvalues EBANDS = -2535.83012210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68752554 eV
energy without entropy = -416.68746056 energy(sigma->0) = -416.68750388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11204
total energy-change (2. order) :-0.6596739E-01 (-0.3079317E-03)
number of electron 674.0000011 magnetization 1.2185889
augmentation part 200.2388224 magnetization 1.0476947
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.133112 electrons x Angstroem
Tr[quadrupol] -14317.001065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000518 eV
added-field ion interaction 9.446228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70302E-01 rms(broyden)= 0.70301E-01
rms(prec ) = 0.72287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
22.7840 2.5983 2.5983 1.7917 1.7917 1.9007 1.5198 1.5198 1.1493 1.0121
1.0121 0.7912 0.7912 0.6582 0.6582 0.6841 0.6841 0.5966 0.5966 0.5284
0.1072 0.2854 0.2854 0.3590 0.3313 0.3076 0.2838 0.2548 0.2469 0.2469
0.2048 0.2026 0.1877 0.1767 0.1668 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.09804700
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404962.61147133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94020051
PAW double counting = 61798.47514767 -60177.32887892
entropy T*S EENTRO = -0.00067513
eigenvalues EBANDS = -2543.78644042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75349293 eV
energy without entropy = -416.75281780 energy(sigma->0) = -416.75326788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12346
total energy-change (2. order) :-0.1060832E+00 (-0.7211366E-03)
number of electron 674.0000011 magnetization 0.6585012
augmentation part 200.2398876 magnetization 0.6247667
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.133669 electrons x Angstroem
Tr[quadrupol] -14316.539469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction 8.688139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58534E-01 rms(broyden)= 0.58532E-01
rms(prec ) = 0.60482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
23.3862 2.8899 2.8899 1.8079 1.8079 1.9938 1.4645 1.4645 1.3951 1.0812
1.0812 0.7849 0.7849 0.6590 0.6590 0.6857 0.6857 0.5944 0.5944 0.5361
0.4370 0.1072 0.2854 0.2854 0.3500 0.3124 0.3043 0.2777 0.2544 0.2469
0.2431 0.2048 0.2026 0.1877 0.1767 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.33995390
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404949.86962459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82560108
PAW double counting = 61792.34923124 -60171.00559361
entropy T*S EENTRO = -0.00077089
eigenvalues EBANDS = -2555.95895096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85957613 eV
energy without entropy = -416.85880524 energy(sigma->0) = -416.85931917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12167
total energy-change (2. order) :-0.7797862E-01 (-0.6886918E-03)
number of electron 674.0000011 magnetization 0.3392976
augmentation part 200.2420863 magnetization 0.3952271
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.134436 electrons x Angstroem
Tr[quadrupol] -14316.113534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000529 eV
added-field ion interaction 7.935741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56351E-01 rms(broyden)= 0.56350E-01
rms(prec ) = 0.59768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
23.8860 3.6725 2.1954 2.1954 1.8167 1.8167 1.7587 1.4754 1.4754 1.1055
1.1055 0.8236 0.8236 0.7810 0.7810 0.6474 0.6474 0.5948 0.5948 0.5846
0.5846 0.1072 0.2854 0.2854 0.3634 0.3465 0.3102 0.2957 0.2718 0.2538
0.2470 0.2402 0.2048 0.2026 0.1877 0.1767 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.58755039
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404938.02768892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73693547
PAW double counting = 61792.40810539 -60170.95261822
entropy T*S EENTRO = -0.00077321
eigenvalues EBANDS = -2567.14964336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93755475 eV
energy without entropy = -416.93678154 energy(sigma->0) = -416.93729701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12040
total energy-change (2. order) :-0.5153573E-01 (-0.6829903E-03)
number of electron 674.0000011 magnetization -0.0056753
augmentation part 200.2414904 magnetization 0.0771104
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.130458 electrons x Angstroem
Tr[quadrupol] -14315.751468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000498 eV
added-field ion interaction 6.922474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47654E-01 rms(broyden)= 0.47653E-01
rms(prec ) = 0.51722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
24.1960 4.3546 1.8191 1.8191 2.1526 2.1526 2.0007 1.4845 1.4845 1.0772
1.0772 0.8465 0.8465 0.8349 0.8349 0.6484 0.6484 0.5939 0.5939 0.5887
0.5887 0.4607 0.1072 0.2854 0.2854 0.3581 0.3353 0.3070 0.2994 0.2704
0.2535 0.2470 0.2390 0.2048 0.2026 0.1877 0.1767 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57431428
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404928.04143349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67111221
PAW double counting = 61790.55819945 -60169.06077389
entropy T*S EENTRO = -0.00033087
eigenvalues EBANDS = -2576.15075587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98909048 eV
energy without entropy = -416.98875960 energy(sigma->0) = -416.98898019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12153
total energy-change (2. order) :-0.7881307E-01 (-0.7052242E-03)
number of electron 674.0000011 magnetization -0.3826118
augmentation part 200.2446361 magnetization -0.2646964
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.119670 electrons x Angstroem
Tr[quadrupol] -14315.452543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction 5.992983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32785E-01 rms(broyden)= 0.32784E-01
rms(prec ) = 0.33761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
24.5358 5.0470 2.3360 2.3360 1.8193 1.8193 2.0477 1.4913 1.4913 1.0716
1.0716 0.9858 0.9858 0.8062 0.8062 0.6515 0.6515 0.5916 0.5916 0.6626
0.5898 0.5898 0.1072 0.2854 0.2854 0.3770 0.3508 0.3128 0.3128 0.2924
0.2682 0.2533 0.2471 0.2391 0.2048 0.2026 0.1877 0.1767 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.64490186
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404919.80466142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57559731
PAW double counting = 61789.64366328 -60168.16338953
entropy T*S EENTRO = -0.00005097
eigenvalues EBANDS = -2583.42454179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06790355 eV
energy without entropy = -417.06785258 energy(sigma->0) = -417.06788656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12253
total energy-change (2. order) :-0.8722764E-01 (-0.7091229E-03)
number of electron 674.0000011 magnetization -0.4496196
augmentation part 200.2476029 magnetization -0.2899517
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.100648 electrons x Angstroem
Tr[quadrupol] -14315.184504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 4.439765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36639E-01 rms(broyden)= 0.36638E-01
rms(prec ) = 0.40666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
24.7368 6.2456 2.4304 2.4304 1.8185 1.8185 2.0819 1.4988 1.4988 1.1766
1.1766 1.0075 1.0075 0.8046 0.8046 0.6505 0.6505 0.7061 0.5925 0.5925
0.6069 0.6069 0.4886 0.1072 0.2854 0.2854 0.3616 0.3472 0.3133 0.2974
0.2894 0.2651 0.2534 0.2470 0.2387 0.2048 0.2026 0.1877 0.1767 0.1669
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09180684
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404913.27338006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48402822
PAW double counting = 61788.84119401 -60167.36936584
entropy T*S EENTRO = 0.00038919
eigenvalues EBANDS = -2588.39038124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15513119 eV
energy without entropy = -417.15552037 energy(sigma->0) = -417.15526092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11730
total energy-change (2. order) :-0.5659523E-01 (-0.3857836E-03)
number of electron 674.0000011 magnetization -0.3494435
augmentation part 200.2463877 magnetization -0.1968343
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.090640 electrons x Angstroem
Tr[quadrupol] -14315.066553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction 3.727857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31077E-01 rms(broyden)= 0.31077E-01
rms(prec ) = 0.33173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
24.8177 8.2109 2.4358 2.4358 2.2165 1.8183 1.8183 1.4965 1.4965 1.2303
1.2303 1.0361 1.0361 0.8277 0.8277 0.8072 0.6496 0.6496 0.5932 0.5932
0.6163 0.6163 0.6046 0.1072 0.3872 0.2854 0.2854 0.3508 0.3252 0.3054
0.2990 0.2707 0.2472 0.2548 0.2520 0.2387 0.2026 0.2048 0.1877 0.1767
0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37995403
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404910.71334755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43570829
PAW double counting = 61789.52259194 -60168.04786803
entropy T*S EENTRO = 0.00038195
eigenvalues EBANDS = -2590.24972476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21172642 eV
energy without entropy = -417.21210837 energy(sigma->0) = -417.21185374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11945
total energy-change (2. order) :-0.8022312E-01 (-0.4099688E-03)
number of electron 674.0000011 magnetization -0.3268987
augmentation part 200.2412444 magnetization -0.2131663
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.080628 electrons x Angstroem
Tr[quadrupol] -14314.995640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 3.075535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22324E-01 rms(broyden)= 0.22323E-01
rms(prec ) = 0.23587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
24.8040 9.0588 2.5866 2.5866 2.2516 1.8180 1.8180 1.4850 1.4850 1.2425
1.2425 1.0264 1.0264 0.8408 0.8408 0.6498 0.6498 0.7410 0.7410 0.6996
0.5927 0.5927 0.5413 0.5413 0.1072 0.2854 0.2854 0.3664 0.3556 0.3223
0.3067 0.2962 0.2698 0.2026 0.2048 0.2536 0.2465 0.2465 0.2385 0.1877
0.1767 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.72768211
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404909.54285138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36392326
PAW double counting = 61791.75800852 -60170.31028298
entropy T*S EENTRO = 0.00018291
eigenvalues EBANDS = -2590.74918968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29194954 eV
energy without entropy = -417.29213245 energy(sigma->0) = -417.29201051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) :-0.4722585E-01 (-0.1126287E-03)
number of electron 674.0000011 magnetization -0.3452330
augmentation part 200.2408103 magnetization -0.2421365
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.072012 electrons x Angstroem
Tr[quadrupol] -14314.973984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction 2.531993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16680E-01 rms(broyden)= 0.16679E-01
rms(prec ) = 0.17311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
24.8939 9.9574 2.8152 2.8152 1.8181 1.8181 2.1481 1.4758 1.4758 1.4145
1.2797 1.0159 1.0159 0.8744 0.8744 0.8218 0.8218 0.6507 0.6507 0.6898
0.5927 0.5927 0.5858 0.5858 0.1072 0.4108 0.2854 0.2854 0.3659 0.3489
0.3152 0.3074 0.2930 0.2695 0.2026 0.2048 0.2536 0.2467 0.2446 0.2382
0.1877 0.1767 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18417906
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404909.44399894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31274575
PAW double counting = 61792.10035939 -60170.69634812
entropy T*S EENTRO = -0.00005965
eigenvalues EBANDS = -2590.25663059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33917539 eV
energy without entropy = -417.33911574 energy(sigma->0) = -417.33915551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11137
total energy-change (2. order) :-0.4530401E-01 (-0.8788060E-04)
number of electron 674.0000011 magnetization -0.2681285
augmentation part 200.2423286 magnetization -0.1669809
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.063702 electrons x Angstroem
Tr[quadrupol] -14314.960629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 2.049743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18720E-01 rms(broyden)= 0.18720E-01
rms(prec ) = 0.20603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
24.7901 10.8031 2.6695 2.6695 1.8308 1.8308 1.9364 1.6604 1.6604 0.7805
0.7805 0.8416 0.8416 0.6528 0.6528 0.7497 0.7497 0.6128 0.5820 0.5820
0.1271 0.3807 0.3807 0.3759 0.3426 0.1674 0.1669 0.1771 0.1880 0.2069
0.2024 0.3266 0.3129 0.2917 0.2917 0.2678 0.2547 0.2384 0.2458 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70196226
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404909.38878950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26349178
PAW double counting = 61790.36599691 -60168.98384498
entropy T*S EENTRO = -0.00019920
eigenvalues EBANDS = -2589.80367438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38447940 eV
energy without entropy = -417.38428021 energy(sigma->0) = -417.38441300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10794
total energy-change (2. order) :-0.2742534E-01 (-0.3673870E-04)
number of electron 674.0000011 magnetization -0.1919895
augmentation part 200.2416998 magnetization -0.1113440
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.059084 electrons x Angstroem
Tr[quadrupol] -14314.959779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 1.901158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12879E-01 rms(broyden)= 0.12879E-01
rms(prec ) = 0.13883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
24.6862 11.1329 2.6501 2.6501 1.8219 1.8219 2.1797 1.6618 1.6618 0.9120
0.9120 0.7692 0.7692 0.7891 0.7891 0.6545 0.6545 0.6633 0.5842 0.5842
0.3999 0.3999 0.1270 0.3903 0.3607 0.3401 0.3210 0.3049 0.2985 0.1772
0.1674 0.1669 0.1880 0.2069 0.2024 0.2761 0.2670 0.2545 0.2381 0.2461
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.55339332
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404909.60576769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23975840
PAW double counting = 61789.32342283 -60167.92728668
entropy T*S EENTRO = -0.00024629
eigenvalues EBANDS = -2589.45575633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41190474 eV
energy without entropy = -417.41165845 energy(sigma->0) = -417.41182264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10369
total energy-change (2. order) :-0.9748949E-02 (-0.1397791E-04)
number of electron 674.0000011 magnetization -0.1407776
augmentation part 200.2413262 magnetization -0.0805443
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.055569 electrons x Angstroem
Tr[quadrupol] -14314.955227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 1.622254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80956E-02 rms(broyden)= 0.80954E-02
rms(prec ) = 0.89017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
24.6121 11.2575 2.5756 2.5756 2.5361 1.8062 1.8062 1.6652 1.6652 1.1097
0.7854 0.7854 0.7981 0.7981 0.6523 0.6523 0.7102 0.7102 0.6362 0.5157
0.5157 0.3826 0.3826 0.1355 0.3823 0.3421 0.3379 0.1674 0.1668 0.1772
0.1881 0.3219 0.3100 0.2924 0.2024 0.2056 0.2734 0.2661 0.2545 0.2381
0.2461 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27450103
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404909.91113379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23334479
PAW double counting = 61788.67377382 -60167.26009927
entropy T*S EENTRO = -0.00026496
eigenvalues EBANDS = -2588.89235301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42165369 eV
energy without entropy = -417.42138872 energy(sigma->0) = -417.42156537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8588
total energy-change (2. order) :-0.4191779E-02 (-0.5922925E-05)
number of electron 674.0000011 magnetization -0.1048877
augmentation part 200.2409221 magnetization -0.0609763
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.052857 electrons x Angstroem
Tr[quadrupol] -14314.965699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 1.543093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61566E-02 rms(broyden)= 0.61564E-02
rms(prec ) = 0.70714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
24.5598 11.4150 2.9616 2.4898 2.4898 1.8191 1.8191 1.6359 1.6359 1.2339
0.8398 0.8398 0.8340 0.8340 0.6553 0.6553 0.6280 0.6280 0.6609 0.6350
0.6350 0.5303 0.3855 0.3855 0.3777 0.1395 0.3424 0.3327 0.1674 0.1668
0.1772 0.1881 0.3136 0.3048 0.2933 0.2024 0.2055 0.2691 0.2612 0.2545
0.2381 0.2459 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.19534850
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404910.44795689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23182150
PAW double counting = 61788.11107134 -60166.69021599
entropy T*S EENTRO = -0.00027822
eigenvalues EBANDS = -2588.28621341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42584547 eV
energy without entropy = -417.42556725 energy(sigma->0) = -417.42575273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8459
total energy-change (2. order) :-0.3110547E-02 (-0.5366165E-05)
number of electron 674.0000011 magnetization -0.0525888
augmentation part 200.2409173 magnetization -0.0219245
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.049911 electrons x Angstroem
Tr[quadrupol] -14314.970911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 1.308156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52008E-02 rms(broyden)= 0.52006E-02
rms(prec ) = 0.58759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
24.4566 11.7448 3.4817 2.4666 2.4666 1.8443 1.8443 1.6782 1.6782 1.5642
0.8316 0.8316 0.9254 0.9254 0.7404 0.7404 0.6325 0.6325 0.6772 0.6772
0.5663 0.5663 0.3924 0.3924 0.3869 0.1385 0.3521 0.3390 0.1674 0.1668
0.1772 0.1881 0.2024 0.2056 0.3202 0.3096 0.2947 0.2841 0.2678 0.2546
0.2525 0.2381 0.2458 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96042082
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404911.01913354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23055394
PAW double counting = 61787.71989360 -60166.29885040
entropy T*S EENTRO = -0.00028113
eigenvalues EBANDS = -2587.48213701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42895601 eV
energy without entropy = -417.42867489 energy(sigma->0) = -417.42886230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8650
total energy-change (2. order) :-0.2299651E-02 (-0.6638756E-05)
number of electron 674.0000011 magnetization -0.0412190
augmentation part 200.2413688 magnetization -0.0255180
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.046096 electrons x Angstroem
Tr[quadrupol] -14315.059988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 2.858586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32732E-02 rms(broyden)= 0.32730E-02
rms(prec ) = 0.36503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
14.9533 11.7618 3.6520 2.1666 2.1666 1.6869 1.6869 1.4243 1.4243 1.2664
0.8386 0.8386 0.9159 0.6569 0.6569 0.6813 0.6813 0.5650 0.4650 0.4650
0.3801 0.3633 0.3275 0.3275 0.3371 0.1571 0.1676 0.1669 0.1820 0.1890
0.2049 0.3174 0.3012 0.2802 0.2680 0.2637 0.2378 0.2385 0.2480 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51086152
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404911.59391046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22991825
PAW double counting = 61787.92532260 -60166.50947295
entropy T*S EENTRO = -0.00028929
eigenvalues EBANDS = -2588.45426303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43125566 eV
energy without entropy = -417.43096637 energy(sigma->0) = -417.43115923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7001
total energy-change (2. order) :-0.3045475E-03 (-0.1702429E-05)
number of electron 674.0000011 magnetization -0.0197679
augmentation part 200.2414435 magnetization -0.0071972
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.043620 electrons x Angstroem
Tr[quadrupol] -14315.094205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 3.355788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26911E-02 rms(broyden)= 0.26909E-02
rms(prec ) = 0.32796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
15.1415 11.9210 3.9260 2.1639 2.1639 1.6086 1.6086 1.5536 1.5536 1.1145
1.1145 0.8266 0.8266 0.7472 0.7472 0.6564 0.6564 0.5638 0.5134 0.5134
0.3700 0.3700 0.3795 0.3640 0.1545 0.1673 0.1671 0.1808 0.1885 0.3355
0.3232 0.2048 0.3085 0.2987 0.2770 0.2693 0.2554 0.2356 0.2385 0.2459
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.00807001
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404911.82452732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23133047
PAW double counting = 61787.94972856 -60166.53128637
entropy T*S EENTRO = -0.00027710
eigenvalues EBANDS = -2588.72517617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43156021 eV
energy without entropy = -417.43128311 energy(sigma->0) = -417.43146785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) :-0.1697241E-03 (-0.1204612E-05)
number of electron 674.0000011 magnetization -0.0185250
augmentation part 200.2412058 magnetization -0.0111054
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.042097 electrons x Angstroem
Tr[quadrupol] -14315.118043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 3.615395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15992E-02 rms(broyden)= 0.15989E-02
rms(prec ) = 0.19098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
15.0621 12.1094 4.0417 2.2734 2.1224 1.5880 1.5880 1.5580 1.5580 1.1576
1.1576 0.8266 0.8266 0.8023 0.8023 0.6582 0.6582 0.5787 0.5787 0.5840
0.4416 0.1516 0.3793 0.3568 0.3568 0.3645 0.1673 0.1670 0.1803 0.1886
0.3348 0.2049 0.3176 0.3038 0.2892 0.2739 0.2700 0.2319 0.2533 0.2458
0.2458 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26768137
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.10732919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23202017
PAW double counting = 61788.06697070 -60166.64935505
entropy T*S EENTRO = -0.00027695
eigenvalues EBANDS = -2588.70201870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43172994 eV
energy without entropy = -417.43145299 energy(sigma->0) = -417.43163762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6080
total energy-change (2. order) :-0.1592213E-03 (-0.4333468E-06)
number of electron 674.0000011 magnetization -0.0094660
augmentation part 200.2410766 magnetization -0.0024735
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.041867 electrons x Angstroem
Tr[quadrupol] -14315.126504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 3.720562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12673E-02 rms(broyden)= 0.12669E-02
rms(prec ) = 0.13126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
15.1076 12.1734 4.1897 1.5838 1.5838 2.2987 2.1259 1.7003 1.7003 1.1641
1.1641 0.8226 0.8226 0.8784 0.8784 0.6525 0.6525 0.6265 0.6265 0.5797
0.5084 0.1189 0.3584 0.3584 0.3796 0.3652 0.3379 0.3297 0.1778 0.1669
0.1669 0.1877 0.2023 0.2120 0.3116 0.2962 0.2799 0.2676 0.2626 0.2376
0.2528 0.2485 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37284870
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.22964969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23223365
PAW double counting = 61788.10002058 -60166.68282017
entropy T*S EENTRO = -0.00028364
eigenvalues EBANDS = -2588.68481630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43188916 eV
energy without entropy = -417.43160552 energy(sigma->0) = -417.43179461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6431
total energy-change (2. order) :-0.1007503E-03 (-0.3951737E-06)
number of electron 674.0000011 magnetization -0.0078341
augmentation part 200.2409287 magnetization -0.0032386
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.041702 electrons x Angstroem
Tr[quadrupol] -14315.127614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 3.705894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10447E-02 rms(broyden)= 0.10442E-02
rms(prec ) = 0.12657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
15.8781 12.1299 4.1637 2.3249 2.1339 1.5652 1.5652 1.7024 1.7024 1.2537
1.2537 0.8249 0.8249 0.9149 0.8659 0.6714 0.6714 0.6390 0.6390 0.5706
0.5059 0.1069 0.4041 0.4041 0.3856 0.3742 0.3657 0.1669 0.1669 0.1778
0.1870 0.1928 0.2075 0.3266 0.3192 0.3100 0.2966 0.2376 0.2599 0.2422
0.2498 0.2498 0.2681 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.35818063
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.37741956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23273001
PAW double counting = 61788.09950892 -60166.68194349
entropy T*S EENTRO = -0.00028013
eigenvalues EBANDS = -2588.52334400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43198991 eV
energy without entropy = -417.43170978 energy(sigma->0) = -417.43189653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3758
total energy-change (2. order) :-0.8585761E-04 (-0.8621782E-07)
number of electron 674.0000011 magnetization -0.0123539
augmentation part 200.2408723 magnetization -0.0081034
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.041559 electrons x Angstroem
Tr[quadrupol] -14315.125882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 3.693160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70018E-03 rms(broyden)= 0.69957E-03
rms(prec ) = 0.74143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
10.9453 10.3418 3.9675 1.7309 1.7309 2.3753 2.1314 1.8371 1.2548 1.0208
0.8722 0.8722 0.8733 0.7576 0.7576 0.6310 0.6310 0.6236 0.6236 0.4644
0.4644 0.0800 0.3812 0.3593 0.3488 0.1667 0.1670 0.1772 0.1874 0.1866
0.3274 0.3050 0.3050 0.2936 0.2736 0.2664 0.2364 0.2479 0.2447 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.34544710
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.41760053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23285094
PAW double counting = 61788.16007515 -60166.74280505
entropy T*S EENTRO = -0.00028689
eigenvalues EBANDS = -2588.47033419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43207577 eV
energy without entropy = -417.43178887 energy(sigma->0) = -417.43198013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4694
total energy-change (2. order) :-0.3811636E-03 (-0.1562524E-06)
number of electron 674.0000011 magnetization -0.0158137
augmentation part 200.2409017 magnetization -0.0111632
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.041314 electrons x Angstroem
Tr[quadrupol] -14315.120275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.671451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89603E-03 rms(broyden)= 0.89553E-03
rms(prec ) = 0.97920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
11.5797 10.4333 3.9264 2.4174 2.4174 1.7145 1.7145 1.8324 1.3129 0.8986
0.8986 0.9233 0.9233 0.7625 0.7625 0.6471 0.6471 0.6269 0.6269 0.0724
0.5063 0.4512 0.4512 0.3784 0.3593 0.3459 0.1667 0.1669 0.1772 0.1845
0.1876 0.3228 0.3064 0.3027 0.2937 0.2736 0.2663 0.2364 0.2481 0.2442
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32373829
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.43702913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23267948
PAW double counting = 61788.13859861 -60166.72201412
entropy T*S EENTRO = -0.00028102
eigenvalues EBANDS = -2588.42872674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43245693 eV
energy without entropy = -417.43217591 energy(sigma->0) = -417.43236326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3709
total energy-change (2. order) :-0.2133891E-03 (-0.8823446E-07)
number of electron 674.0000011 magnetization -0.0133218
augmentation part 200.2409472 magnetization -0.0080392
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.041400 electrons x Angstroem
Tr[quadrupol] -14315.117673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.679093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84993E-03 rms(broyden)= 0.84943E-03
rms(prec ) = 0.85721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
11.7423 10.3084 3.5878 3.0250 2.5682 1.7316 1.7316 1.8283 1.5650 0.9015
0.9015 0.8834 0.8834 0.8116 0.7886 0.7886 0.6680 0.6680 0.6190 0.6190
0.0725 0.4602 0.4602 0.3853 0.3667 0.1666 0.1670 0.1772 0.1846 0.1876
0.3465 0.3217 0.3192 0.2358 0.2416 0.2438 0.2480 0.3015 0.2955 0.2841
0.2661 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33138073
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.43254671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23243019
PAW double counting = 61788.12940288 -60166.71306671
entropy T*S EENTRO = -0.00028139
eigenvalues EBANDS = -2588.44056703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43267032 eV
energy without entropy = -417.43238892 energy(sigma->0) = -417.43257652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4510
total energy-change (2. order) :-0.2940744E-03 (-0.1331046E-06)
number of electron 674.0000011 magnetization -0.0099617
augmentation part 200.2409106 magnetization -0.0053184
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.041415 electrons x Angstroem
Tr[quadrupol] -14315.118802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.803956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69630E-03 rms(broyden)= 0.69568E-03
rms(prec ) = 0.72475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
11.7408 10.3354 3.6076 3.6076 2.5287 1.7346 1.7346 1.9470 1.7528 0.8765
0.8765 0.9880 0.9880 0.8859 0.7725 0.7725 0.6514 0.6514 0.6116 0.6116
0.0743 0.4798 0.4798 0.4360 0.3726 0.1666 0.1670 0.1771 0.1845 0.1873
0.3501 0.3489 0.3228 0.3062 0.3022 0.2941 0.2311 0.2418 0.2428 0.2476
0.2738 0.2586 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.45624316
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.42606781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23224489
PAW double counting = 61788.18168380 -60166.76557544
entropy T*S EENTRO = -0.00028012
eigenvalues EBANDS = -2588.57179059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43296439 eV
energy without entropy = -417.43268427 energy(sigma->0) = -417.43287102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4030
total energy-change (2. order) :-0.1562159E-03 (-0.9461103E-07)
number of electron 674.0000011 magnetization -0.0075803
augmentation part 200.2409047 magnetization -0.0038831
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.041713 electrons x Angstroem
Tr[quadrupol] -14315.084061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 3.209081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55062E-03 rms(broyden)= 0.54984E-03
rms(prec ) = 0.58232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
11.8318 10.5337 4.1609 3.5683 2.4762 1.7342 1.7342 2.1823 1.7973 1.1195
0.9047 0.9047 0.8594 0.8594 0.7734 0.7734 0.6622 0.6622 0.6348 0.5701
0.5701 0.0723 0.4553 0.4553 0.3786 0.1665 0.1670 0.1763 0.1846 0.1867
0.3562 0.3486 0.3254 0.3254 0.2154 0.3058 0.2946 0.2899 0.2722 0.2666
0.2414 0.2414 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86136777
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.43924620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23221004
PAW double counting = 61788.19286692 -60166.77692684
entropy T*S EENTRO = -0.00028108
eigenvalues EBANDS = -2587.96368892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43312061 eV
energy without entropy = -417.43283953 energy(sigma->0) = -417.43302692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3479
total energy-change (2. order) :-0.1132175E-03 (-0.5114586E-07)
number of electron 674.0000011 magnetization -0.0014627
augmentation part 200.2408710 magnetization 0.0014143
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.041747 electrons x Angstroem
Tr[quadrupol] -14315.062411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 2.838027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42423E-03 rms(broyden)= 0.42322E-03
rms(prec ) = 0.43714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
11.7174 5.0277 3.4614 2.7309 2.1030 1.5929 1.0544 1.0544 1.2893 1.1858
1.1858 0.8218 0.8218 0.7714 0.7714 0.6625 0.6625 0.5908 0.5908 0.0593
0.5195 0.4397 0.4397 0.3798 0.3587 0.1663 0.1669 0.1846 0.1879 0.2037
0.3235 0.3099 0.2991 0.2369 0.2525 0.2467 0.2418 0.2856 0.2720 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49031402
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.45466121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23222968
PAW double counting = 61788.16091023 -60166.74480703
entropy T*S EENTRO = -0.00028051
eigenvalues EBANDS = -2587.57751671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43323383 eV
energy without entropy = -417.43295331 energy(sigma->0) = -417.43314032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3979
total energy-change (2. order) :-0.3633674E-04 (-0.6442701E-07)
number of electron 674.0000011 magnetization -0.0049479
augmentation part 200.2408346 magnetization -0.0037634
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.041669 electrons x Angstroem
Tr[quadrupol] -14315.048434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 2.584044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25827E-03 rms(broyden)= 0.25661E-03
rms(prec ) = 0.28506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
11.7594 4.3882 4.2255 2.7335 2.0215 1.6430 1.3488 1.3488 1.3412 1.0408
1.0408 0.8802 0.8802 0.7948 0.7948 0.6731 0.6731 0.0605 0.6048 0.5409
0.5409 0.4650 0.4650 0.3829 0.3644 0.1662 0.1668 0.1797 0.1854 0.1998
0.3308 0.3241 0.2991 0.3040 0.2753 0.2753 0.2664 0.2341 0.2478 0.2434
0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.23633127
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.48934567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23239831
PAW double counting = 61788.12069804 -60166.70427990
entropy T*S EENTRO = -0.00028136
eigenvalues EBANDS = -2587.28936858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43327016 eV
energy without entropy = -417.43298881 energy(sigma->0) = -417.43317638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2924
total energy-change (2. order) :-0.1473239E-03 (-0.2198163E-07)
number of electron 674.0000011 magnetization -0.0057106
augmentation part 200.2408503 magnetization -0.0038869
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.041755 electrons x Angstroem
Tr[quadrupol] -14315.032817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 2.340200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29928E-03 rms(broyden)= 0.29785E-03
rms(prec ) = 0.30857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
11.7496 4.5476 4.5476 2.8120 2.2129 1.7238 1.5890 1.3059 1.3059 0.9925
0.9925 0.9036 0.9036 0.8150 0.8150 0.6819 0.6819 0.6298 0.6298 0.5946
0.0618 0.4385 0.4385 0.3930 0.3930 0.3609 0.1664 0.1668 0.1757 0.1853
0.1980 0.2206 0.3221 0.3121 0.2951 0.2951 0.2752 0.2752 0.2649 0.2390
0.2476 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99248699
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.46688441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23219085
PAW double counting = 61788.08896845 -60166.67258546
entropy T*S EENTRO = -0.00028143
eigenvalues EBANDS = -2587.06789018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43341749 eV
energy without entropy = -417.43313606 energy(sigma->0) = -417.43332368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3233
total energy-change (2. order) :-0.8218222E-04 (-0.3834739E-07)
number of electron 674.0000011 magnetization -0.0046484
augmentation part 200.2408574 magnetization -0.0028057
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.042053 electrons x Angstroem
Tr[quadrupol] -14314.961001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 0.976743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40547E-03 rms(broyden)= 0.40441E-03
rms(prec ) = 0.49416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
11.7529 4.8671 4.8671 2.9173 2.3774 1.8166 1.4417 1.3359 1.3359 1.0376
1.0376 1.1638 0.9019 0.9019 0.6980 0.6980 0.6947 0.6947 0.6566 0.6143
0.0406 0.4932 0.4351 0.4351 0.3937 0.3764 0.3581 0.1665 0.1668 0.1763
0.1920 0.1857 0.3228 0.2185 0.3082 0.2990 0.2847 0.2750 0.2750 0.2631
0.2390 0.2434 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62902919
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.45795321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23210293
PAW double counting = 61788.07475247 -60166.65835020
entropy T*S EENTRO = -0.00028058
eigenvalues EBANDS = -2585.71337797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43349967 eV
energy without entropy = -417.43321909 energy(sigma->0) = -417.43340614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3370
total energy-change (2. order) :-0.6140461E-04 (-0.5007925E-07)
number of electron 674.0000011 magnetization -0.0037193
augmentation part 200.2408427 magnetization -0.0021882
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.041860 electrons x Angstroem
Tr[quadrupol] -14314.940197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 0.597576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32163E-03 rms(broyden)= 0.32028E-03
rms(prec ) = 0.40799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
11.8683 5.6629 5.6629 2.9179 2.5647 1.8215 1.1445 1.1445 1.5641 1.2660
1.2006 1.2006 0.9067 0.9067 0.7354 0.7354 0.7889 0.6875 0.6875 0.6087
0.6087 0.0293 0.4318 0.4318 0.3969 0.3775 0.3775 0.3598 0.1663 0.1669
0.1758 0.1793 0.1846 0.2193 0.3231 0.3077 0.3000 0.2383 0.2434 0.2468
0.2624 0.2849 0.2759 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24986224
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.44207941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23201950
PAW double counting = 61788.09952747 -60166.68324487
entropy T*S EENTRO = -0.00028344
eigenvalues EBANDS = -2585.34994027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43356107 eV
energy without entropy = -417.43327764 energy(sigma->0) = -417.43346659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3238
total energy-change (2. order) :-0.2669401E-04 (-0.3475478E-07)
number of electron 674.0000011 magnetization -0.0026682
augmentation part 200.2408374 magnetization -0.0015297
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.041675 electrons x Angstroem
Tr[quadrupol] -14314.939183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 0.594936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33002E-03 rms(broyden)= 0.32873E-03
rms(prec ) = 0.45463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
11.3962 6.7179 6.2162 2.8639 2.3375 1.7543 1.6854 1.3948 1.0350 1.0350
0.9612 0.8459 0.8459 0.0303 0.6454 0.6454 0.7277 0.6522 0.6522 0.4754
0.3857 0.3857 0.4394 0.1666 0.1662 0.1744 0.1824 0.3736 0.3736 0.3445
0.3253 0.3211 0.2294 0.2956 0.2386 0.2439 0.2498 0.2671 0.2807 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24722285
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.44449642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23201685
PAW double counting = 61788.10383917 -60166.68764736
entropy T*S EENTRO = -0.00028324
eigenvalues EBANDS = -2585.34481733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43358777 eV
energy without entropy = -417.43330452 energy(sigma->0) = -417.43349335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2333
total energy-change (2. order) :-0.1760447E-05 (-0.5948233E-08)
number of electron 674.0000011 magnetization -0.0026682
augmentation part 200.2408374 magnetization -0.0015297
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.041648 electrons x Angstroem
Tr[quadrupol] -14314.939162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 0.594539 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24682554
Ewald energy TEWEN = 355047.50994439
-Hartree energ DENC = -404912.45498602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23207420
PAW double counting = 61788.09726474 -60166.68097956
entropy T*S EENTRO = -0.00028320
eigenvalues EBANDS = -2585.33408294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43358953 eV
energy without entropy = -417.43330632 energy(sigma->0) = -417.43349513
--------------------------------------------------------------------------------------------------------
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 -73.9345 2 -73.9249 3 -73.9315 4 -73.9366 5 -73.9294
6 -73.9230 7 -73.9264 8 -73.9236 9 -73.9432 10 -73.9256
11 -73.9363 12 -73.9213 13 -73.9367 14 -73.9411 15 -73.9376
16 -73.9308 17 -74.4536 18 -74.4593 19 -74.4389 20 -74.4444
21 -74.4488 22 -74.4482 23 -74.4360 24 -74.4586 25 -74.4415
26 -74.4437 27 -74.4501 28 -74.4473 29 -74.4578 30 -74.4597
31 -74.4566 32 -74.4463 33 -74.4530 34 -74.4401 35 -74.4680
36 -74.4521 37 -74.4504 38 -74.4418 39 -74.4450 40 -74.4552
41 -74.4371 42 -74.4355 43 -74.4429 44 -74.4332 45 -74.4308
46 -74.4470 47 -74.4942 48 -74.4391 49 -73.9113 50 -73.9369
51 -73.9626 52 -73.9534 53 -74.1129 54 -73.8988 55 -73.9353
56 -73.9484 57 -73.9486 58 -73.9267 59 -73.9449 60 -73.9250
61 -73.9464 62 -73.9507 63 -73.9113 64 -73.9480 65 -40.1800
66 -40.0082 67 -39.6555 68 -40.5475 69 -76.7600 70 -76.8176
71 -76.7432 72 -75.7195 73 -94.8934
E-fermi : -0.2808 XC(G=0): -5.1142 alpha+bet : -5.3829
Fermi energy: -0.2808212826
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4635 1.00000
2 -21.2886 1.00000
3 -20.8523 1.00000
4 -20.6011 1.00000
5 -12.5205 1.00000
6 -9.9366 1.00000
7 -9.8754 1.00000
8 -9.1423 1.00000
9 -8.5258 1.00000
10 -8.0493 1.00000
11 -8.0428 1.00000
12 -8.0402 1.00000
13 -8.0390 1.00000
14 -8.0356 1.00000
15 -8.0323 1.00000
16 -7.4606 1.00000
17 -7.3621 1.00000
18 -7.2109 1.00000
19 -7.1160 1.00000
20 -7.1104 1.00000
21 -7.1063 1.00000
22 -7.0163 1.00000
23 -6.9681 1.00000
24 -6.9659 1.00000
25 -6.9633 1.00000
26 -6.9544 1.00000
27 -6.9502 1.00000
28 -6.9481 1.00000
29 -6.9455 1.00000
30 -6.9355 1.00000
31 -6.8935 1.00000
32 -6.5135 1.00000
33 -6.5064 1.00000
34 -6.5043 1.00000
35 -6.3707 1.00000
36 -6.2081 1.00000
37 -6.2072 1.00000
38 -6.2057 1.00000
39 -6.2025 1.00000
40 -6.1993 1.00000
41 -6.1991 1.00000
42 -6.1950 1.00000
43 -6.1946 1.00000
44 -6.1934 1.00000
45 -6.1912 1.00000
46 -6.1902 1.00000
47 -6.1864 1.00000
48 -6.1842 1.00000
49 -6.1811 1.00000
50 -6.1243 1.00000
51 -6.1021 1.00000
52 -6.1002 1.00000
53 -6.0566 1.00000
54 -6.0427 1.00000
55 -6.0394 1.00000
56 -6.0324 1.00000
57 -6.0294 1.00000
58 -6.0287 1.00000
59 -5.9979 1.00000
60 -5.8636 1.00000
61 -5.8465 1.00000
62 -5.8437 1.00000
63 -5.8398 1.00000
64 -5.8296 1.00000
65 -5.7652 1.00000
66 -5.7187 1.00000
67 -5.7161 1.00000
68 -5.7151 1.00000
69 -5.7100 1.00000
70 -5.7080 1.00000
71 -5.7070 1.00000
72 -5.6393 1.00000
73 -5.3770 1.00000
74 -5.3685 1.00000
75 -5.3660 1.00000
76 -5.3630 1.00000
77 -5.3622 1.00000
78 -5.3517 1.00000
79 -5.2842 1.00000
80 -5.2694 1.00000
81 -5.2551 1.00000
82 -5.2220 1.00000
83 -5.2090 1.00000
84 -5.2036 1.00000
85 -5.2021 1.00000
86 -5.1975 1.00000
87 -5.1957 1.00000
88 -5.1685 1.00000
89 -5.1652 1.00000
90 -5.1632 1.00000
91 -5.1604 1.00000
92 -5.1569 1.00000
93 -5.1514 1.00000
94 -4.8372 1.00000
95 -4.7723 1.00000
96 -4.7674 1.00000
97 -4.7524 1.00000
98 -4.7473 1.00000
99 -4.7450 1.00000
100 -4.7411 1.00000
101 -4.7059 1.00000
102 -4.7024 1.00000
103 -4.6994 1.00000
104 -4.6961 1.00000
105 -4.6929 1.00000
106 -4.6920 1.00000
107 -4.6902 1.00000
108 -4.6862 1.00000
109 -4.6855 1.00000
110 -4.6822 1.00000
111 -4.6809 1.00000
112 -4.6518 1.00000
113 -4.5703 1.00000
114 -4.5640 1.00000
115 -4.5601 1.00000
116 -4.5573 1.00000
117 -4.5568 1.00000
118 -4.5497 1.00000
119 -4.3256 1.00000
120 -4.2795 1.00000
121 -4.2786 1.00000
122 -4.2712 1.00000
123 -4.2638 1.00000
124 -4.2611 1.00000
125 -4.2561 1.00000
126 -4.2541 1.00000
127 -4.2458 1.00000
128 -4.1911 1.00000
129 -4.1872 1.00000
130 -4.1724 1.00000
131 -4.1482 1.00000
132 -4.1378 1.00000
133 -4.1210 1.00000
134 -4.1093 1.00000
135 -4.1080 1.00000
136 -4.1032 1.00000
137 -4.1025 1.00000
138 -4.0122 1.00000
139 -3.9738 1.00000
140 -3.9695 1.00000
141 -3.9665 1.00000
142 -3.9627 1.00000
143 -3.9598 1.00000
144 -3.9487 1.00000
145 -3.9443 1.00000
146 -3.9390 1.00000
147 -3.8975 1.00000
148 -3.8326 1.00000
149 -3.8305 1.00000
150 -3.7402 1.00000
151 -3.7358 1.00000
152 -3.7329 1.00000
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154 -3.7223 1.00000
155 -3.7063 1.00000
156 -3.6524 1.00000
157 -3.6414 1.00000
158 -3.6299 1.00000
159 -3.6282 1.00000
160 -3.4907 1.00000
161 -3.4849 1.00000
162 -3.4784 1.00000
163 -3.4738 1.00000
164 -3.4722 1.00000
165 -3.4707 1.00000
166 -3.4153 1.00000
167 -3.3796 1.00000
168 -3.3768 1.00000
169 -3.3756 1.00000
170 -3.3664 1.00000
171 -3.3572 1.00000
172 -3.3533 1.00000
173 -3.3506 1.00000
174 -3.3189 1.00000
175 -3.3079 1.00000
176 -3.3020 1.00000
177 -3.2939 1.00000
178 -3.2895 1.00000
179 -3.2859 1.00000
180 -3.2842 1.00000
181 -3.2807 1.00000
182 -3.2776 1.00000
183 -3.2749 1.00000
184 -3.2716 1.00000
185 -3.2691 1.00000
186 -3.2669 1.00000
187 -3.2649 1.00000
188 -3.2620 1.00000
189 -3.2593 1.00000
190 -3.2539 1.00000
191 -3.2508 1.00000
192 -3.2494 1.00000
193 -3.2431 1.00000
194 -3.2105 1.00000
195 -3.1534 1.00000
196 -3.1455 1.00000
197 -3.1438 1.00000
198 -3.1347 1.00000
199 -3.1334 1.00000
200 -3.1164 1.00000
201 -3.0956 1.00000
202 -3.0850 1.00000
203 -3.0764 1.00000
204 -3.0707 1.00000
205 -3.0653 1.00000
206 -3.0438 1.00000
207 -3.0155 1.00000
208 -2.9921 1.00000
209 -2.9813 1.00000
210 -2.9747 1.00000
211 -2.9652 1.00000
212 -2.9626 1.00000
213 -2.9505 1.00000
214 -2.9475 1.00000
215 -2.9199 1.00000
216 -2.8038 1.00000
217 -2.5818 1.00000
218 -2.5729 1.00000
219 -2.5723 1.00000
220 -2.5687 1.00000
221 -2.5615 1.00000
222 -2.5593 1.00000
223 -2.5312 1.00000
224 -2.5135 1.00000
225 -2.5126 1.00000
226 -2.5074 1.00000
227 -2.5024 1.00000
228 -2.5004 1.00000
229 -2.4907 1.00000
230 -2.4533 1.00000
231 -2.4485 1.00000
232 -2.4414 1.00000
233 -2.3897 1.00000
234 -2.3827 1.00000
235 -2.3775 1.00000
236 -2.3103 1.00000
237 -2.3052 1.00000
238 -2.3023 1.00000
239 -2.2951 1.00000
240 -2.2909 1.00000
241 -2.2844 1.00000
242 -2.2679 1.00000
243 -2.2177 1.00000
244 -2.2112 1.00000
245 -2.2102 1.00000
246 -2.2018 1.00000
247 -2.1395 1.00000
248 -2.0604 1.00000
249 -1.9411 1.00000
250 -1.9248 1.00000
251 -1.9208 1.00000
252 -1.9055 1.00000
253 -1.9035 1.00000
254 -1.9023 1.00000
255 -1.8713 1.00000
256 -1.8478 1.00000
257 -1.8459 1.00000
258 -1.8363 1.00000
259 -1.8285 1.00000
260 -1.8232 1.00000
261 -1.8217 1.00000
262 -1.8204 1.00000
263 -1.7991 1.00000
264 -1.7946 1.00000
265 -1.7928 1.00000
266 -1.7897 1.00000
267 -1.7887 1.00000
268 -1.7778 1.00000
269 -1.6339 1.00000
270 -1.6250 1.00000
271 -1.6207 1.00000
272 -1.6130 1.00000
273 -1.6041 1.00000
274 -1.5994 1.00000
275 -1.5667 1.00000
276 -1.5544 1.00000
277 -1.5530 1.00000
278 -1.5476 1.00000
279 -1.5354 1.00000
280 -1.5180 1.00000
281 -1.5083 1.00000
282 -1.5019 1.00000
283 -1.4952 1.00000
284 -1.4879 1.00000
285 -1.4816 1.00000
286 -1.4705 1.00000
287 -1.4587 1.00000
288 -1.3545 1.00000
289 -1.3476 1.00000
290 -1.3415 1.00000
291 -1.3384 1.00000
292 -1.3305 1.00000
293 -1.3276 1.00000
294 -1.3128 1.00000
295 -1.2310 1.00000
296 -1.2251 1.00000
297 -1.2192 1.00000
298 -1.0565 1.00000
299 -1.0309 1.00000
300 -1.0177 1.00000
301 -0.8307 1.00000
302 -0.8217 1.00000
303 -0.8162 1.00000
304 -0.8130 1.00000
305 -0.8110 1.00000
306 -0.8069 1.00000
307 -0.7532 1.00000
308 -0.7486 1.00000
309 -0.6786 1.00000
310 -0.6356 1.00000
311 -0.6231 1.00000
312 -0.6161 1.00000
313 -0.6131 1.00000
314 -0.5970 1.00000
315 -0.5552 1.00000
316 -0.5024 1.00000
317 -0.4933 1.00000
318 -0.4507 1.00001
319 -0.4155 1.00047
320 -0.4121 1.00065
321 -0.4094 1.00084
322 -0.3128 0.93720
323 -0.2924 0.69048
324 -0.2547 0.11734
325 -0.2505 0.07673
326 -0.2480 0.05602
327 -0.2447 0.03228
328 -0.2428 0.02085
329 -0.2404 0.00772
330 -0.2375 -0.00502
331 -0.2337 -0.01796
332 -0.2295 -0.02766
333 -0.2249 -0.03348
334 -0.2230 -0.03469
335 -0.2099 -0.03111
336 -0.1805 -0.00785
337 -0.1794 -0.00731
338 -0.1743 -0.00514
339 -0.0472 -0.00000
340 -0.0310 -0.00000
341 -0.0122 -0.00000
342 -0.0100 -0.00000
343 -0.0012 -0.00000
344 0.0005 -0.00000
345 0.0025 -0.00000
346 0.0082 -0.00000
347 0.0141 -0.00000
348 0.0173 -0.00000
349 0.0223 -0.00000
350 0.0236 -0.00000
351 0.0296 -0.00000
352 0.0328 -0.00000
353 0.1351 -0.00000
354 0.2976 -0.00000
355 0.3016 -0.00000
356 0.3076 -0.00000
357 0.3307 -0.00000
358 0.3311 -0.00000
359 0.3336 -0.00000
360 0.4084 -0.00000
361 0.6576 -0.00000
362 0.6768 -0.00000
363 0.7216 -0.00000
364 1.7835 0.00000
365 1.7858 0.00000
366 1.7883 0.00000
367 1.7887 0.00000
368 1.7907 0.00000
369 1.7916 0.00000
370 2.0069 0.00000
371 2.0363 0.00000
372 2.0922 0.00000
373 2.1039 0.00000
374 2.1092 0.00000
375 2.1129 0.00000
376 2.1281 0.00000
377 2.1523 0.00000
378 2.2235 0.00000
379 2.3045 0.00000
380 2.3152 0.00000
381 2.3194 0.00000
382 2.3258 0.00000
383 2.3310 0.00000
384 2.3999 0.00000
385 2.4522 0.00000
386 2.4576 0.00000
387 2.4773 0.00000
388 2.7919 0.00000
389 2.7967 0.00000
390 2.8115 0.00000
391 3.3159 0.00000
392 3.4040 0.00000
393 3.4224 0.00000
394 3.4360 0.00000
395 3.4682 0.00000
396 3.5194 0.00000
397 3.8435 0.00000
398 4.2610 0.00000
399 4.3886 0.00000
400 4.4224 0.00000
401 4.4352 0.00000
402 4.4616 0.00000
403 4.5511 0.00000
404 4.8684 0.00000
405 5.0304 0.00000
406 5.2176 0.00000
407 5.2414 0.00000
408 5.2687 0.00000
409 5.3077 0.00000
410 5.3302 0.00000
411 5.3384 0.00000
412 5.3873 0.00000
413 5.5928 0.00000
414 5.7103 0.00000
415 5.7254 0.00000
416 5.7726 0.00000
417 5.8374 0.00000
418 5.8404 0.00000
419 5.8891 0.00000
420 5.9332 0.00000
421 6.1148 0.00000
422 6.2315 0.00000
423 6.2836 0.00000
424 6.3218 0.00000
425 6.3560 0.00000
426 6.4037 0.00000
427 6.4065 0.00000
428 6.4328 0.00000
429 6.5016 0.00000
430 6.5989 0.00000
431 6.7714 0.00000
432 6.8026 0.00000
433 6.8505 0.00000
434 6.8745 0.00000
435 6.9071 0.00000
436 7.0469 0.00000
437 7.0593 0.00000
438 7.0926 0.00000
439 7.1026 0.00000
440 7.1217 0.00000
441 7.2333 0.00000
442 7.2760 0.00000
443 7.3343 0.00000
444 7.3790 0.00000
445 7.4049 0.00000
446 7.4147 0.00000
447 7.4663 0.00000
448 7.5232 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4634 1.00000
2 -21.2886 1.00000
3 -20.8522 1.00000
4 -20.6011 1.00000
5 -12.5205 1.00000
6 -9.9325 1.00000
7 -9.6359 1.00000
8 -9.1426 1.00000
9 -8.9566 1.00000
10 -8.3473 1.00000
11 -8.3445 1.00000
12 -8.2860 1.00000
13 -7.6548 1.00000
14 -7.4579 1.00000
15 -7.4540 1.00000
16 -7.3335 1.00000
17 -7.3094 1.00000
18 -7.1451 1.00000
19 -7.1283 1.00000
20 -7.1193 1.00000
21 -7.1122 1.00000
22 -7.0695 1.00000
23 -6.9450 1.00000
24 -6.9382 1.00000
25 -6.9229 1.00000
26 -6.8836 1.00000
27 -6.7840 1.00000
28 -6.7805 1.00000
29 -6.7476 1.00000
30 -6.7157 1.00000
31 -6.7139 1.00000
32 -6.6222 1.00000
33 -6.6130 1.00000
34 -6.5898 1.00000
35 -6.5104 1.00000
36 -6.5007 1.00000
37 -6.4930 1.00000
38 -6.4003 1.00000
39 -6.3837 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76515
E6 (eV) : -19.9723
E8 (eV) : -17.7929
% 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 390461.49464390144.09870************ -229.34751 -210.28672 -0.21268
Hartree400733.61906400444.68491************ -171.98769 -177.67124 30.60926
E(xc) -2991.76886 -2991.65969 -3009.80314 -0.22383 -0.15226 -0.15985
Local ************************809674.05896 389.21789 391.94767 -36.55896
n-local 306.70317 300.74163 241.63412 1.07322 2.40046 1.99201
augment 3337.66137 3338.77176 3449.02098 0.27412 -1.43033 -0.53224
Kinetic 9882.76776 9865.81763 10140.12023 10.92698 -3.58505 5.24604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74104 -39.67305 -26.83651 0.02276 0.01786 -0.01492
-------------------------------------------------------------------------------------
Total -65.24464 -66.31610 -2.22334 -0.04408 1.24038 0.36866
in kB -33.80044 -34.35552 -1.15181 -0.02283 0.64259 0.19099
external pressure = -23.10 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.116E+00 -.607E+00 0.288E+04 0.959E-01 0.607E+00 -.288E+04 0.210E-01 0.332E-02 -.106E+01 -.534E-04 0.488E-03 -.370E-02
0.821E-01 -.176E+01 0.107E+04 -.918E-01 0.177E+01 -.107E+04 0.913E-02 -.175E-01 -.360E+00 0.108E-02 -.184E-03 -.122E-01
-.198E+01 0.583E+00 0.107E+04 0.197E+01 -.557E+00 -.107E+04 0.182E-01 -.306E-01 -.421E+00 0.108E-04 -.763E-03 -.110E-01
-.273E+01 -.226E+01 0.107E+04 0.271E+01 0.232E+01 -.107E+04 0.339E-01 -.482E-01 -.359E+00 -.283E-03 -.514E-03 -.114E-01
0.364E+01 0.549E+00 0.108E+04 -.362E+01 -.512E+00 -.108E+04 -.203E-01 -.383E-01 -.337E+00 0.369E-03 0.331E-03 -.115E-01
-.386E+00 0.128E+01 0.106E+04 0.363E+00 -.129E+01 -.106E+04 0.222E-01 -.675E-03 -.360E+00 0.684E-03 0.392E-03 -.123E-01
0.238E+01 0.350E+01 0.107E+04 -.237E+01 -.352E+01 -.107E+04 -.122E-01 0.157E-01 -.348E+00 0.138E-03 0.774E-03 -.116E-01
0.822E+00 -.149E+01 0.107E+04 -.807E+00 0.150E+01 -.107E+04 -.931E-02 -.745E-02 -.333E+00 -.794E-03 0.117E-03 -.118E-01
0.188E+01 0.247E+01 0.107E+04 -.181E+01 -.248E+01 -.107E+04 -.730E-01 -.267E-02 -.425E+00 -.704E-03 0.141E-03 -.115E-01
-.350E+01 0.928E+00 0.107E+04 0.347E+01 -.859E+00 -.107E+04 0.342E-01 -.713E-01 -.435E+00 -.267E-03 -.684E-03 -.106E-01
-.120E+00 -.582E+01 0.107E+04 0.137E+00 0.585E+01 -.107E+04 -.198E-01 -.351E-01 -.341E+00 -.933E-03 -.223E-03 -.113E-01
0.181E+01 0.923E+00 0.108E+04 -.180E+01 -.921E+00 -.108E+04 -.179E-01 -.639E-02 -.358E+00 -.116E-03 0.311E-03 -.110E-01
0.260E+01 -.529E+01 0.107E+04 -.257E+01 0.530E+01 -.107E+04 -.226E-01 -.931E-02 -.346E+00 0.130E-03 0.734E-04 -.121E-01
-.268E+01 0.384E+01 0.107E+04 0.270E+01 -.383E+01 -.107E+04 -.168E-01 -.190E-01 -.368E+00 -.883E-04 -.295E-03 -.114E-01
-.667E+00 0.711E+00 0.107E+04 0.658E+00 -.726E+00 -.107E+04 0.752E-02 0.765E-02 -.407E+00 0.879E-03 0.152E-03 -.126E-01
-.126E+01 0.504E+01 0.107E+04 0.120E+01 -.503E+01 -.107E+04 0.620E-01 -.162E-01 -.413E+00 0.653E-03 0.355E-03 -.115E-01
0.336E+00 -.241E+01 0.106E+04 -.313E+00 0.227E+01 -.106E+04 -.218E-01 0.127E+00 -.506E+00 -.765E-03 0.114E-04 -.122E-01
0.103E+02 0.182E+02 -.741E+03 -.103E+02 -.182E+02 0.741E+03 -.101E+00 -.495E-01 0.306E+00 0.589E-03 0.995E-03 -.106E-01
0.167E+02 -.450E+01 -.735E+03 -.167E+02 0.449E+01 0.735E+03 -.807E-02 -.121E-01 0.319E+00 0.349E-03 -.226E-03 -.111E-01
0.990E+01 0.101E+02 -.756E+03 -.997E+01 -.101E+02 0.755E+03 0.585E-01 -.284E-01 0.435E+00 -.259E-03 0.683E-03 -.106E-01
0.129E+01 -.309E+01 -.760E+03 -.133E+01 0.305E+01 0.760E+03 0.398E-01 0.437E-01 0.448E+00 0.363E-04 -.832E-03 -.104E-01
0.317E+01 0.144E+02 -.769E+03 -.314E+01 -.144E+02 0.768E+03 -.374E-01 -.284E-01 0.414E+00 0.759E-03 0.105E-02 -.108E-01
-.512E+01 -.672E+01 -.772E+03 0.511E+01 0.670E+01 0.772E+03 0.151E-01 0.147E-01 0.431E+00 -.578E-04 -.763E-03 -.103E-01
0.289E+01 0.506E+01 -.772E+03 -.289E+01 -.508E+01 0.772E+03 0.208E-02 0.179E-01 0.439E+00 -.214E-03 0.626E-03 -.105E-01
0.680E+01 -.599E+01 -.767E+03 -.678E+01 0.605E+01 0.766E+03 -.238E-01 -.688E-01 0.403E+00 0.783E-03 -.383E-03 -.111E-01
-.177E+02 -.656E+01 -.752E+03 0.177E+02 0.651E+01 0.752E+03 0.285E-01 0.430E-01 0.386E+00 -.484E-03 -.115E-02 -.997E-02
-.877E+01 0.156E+02 -.744E+03 0.887E+01 -.156E+02 0.744E+03 -.877E-01 -.358E-01 0.507E+00 0.255E-03 0.585E-03 -.104E-01
-.118E+01 -.683E+01 -.731E+03 0.113E+01 0.684E+01 0.731E+03 0.294E-01 -.233E-01 0.190E+00 0.104E-03 -.677E-03 -.105E-01
-.111E+02 0.683E+01 -.769E+03 0.110E+02 -.683E+01 0.769E+03 0.630E-01 -.116E-01 0.390E+00 -.592E-03 0.266E-03 -.104E-01
-.655E+01 -.190E+02 -.758E+03 0.656E+01 0.190E+02 0.758E+03 -.142E-01 0.166E-01 0.384E+00 -.592E-03 -.880E-03 -.104E-01
-.201E+01 -.208E+01 -.774E+03 0.197E+01 0.209E+01 0.774E+03 0.367E-01 -.266E-01 0.463E+00 -.672E-03 0.411E-03 -.109E-01
0.533E+01 -.225E+02 -.779E+03 -.532E+01 0.222E+02 0.779E+03 -.138E-01 0.259E+00 -.948E-02 -.126E-03 -.461E-03 -.111E-01
-.391E+01 0.690E+01 -.771E+03 0.393E+01 -.687E+01 0.771E+03 -.267E-01 -.522E-01 0.457E+00 0.125E-03 0.749E-03 -.111E-01
0.152E+02 0.610E+02 -.244E+04 -.148E+02 -.614E+02 0.244E+04 -.430E+00 0.432E+00 0.709E+00 0.591E-03 0.117E-03 -.326E-02
0.304E+02 0.599E+02 -.260E+04 -.303E+02 -.600E+02 0.260E+04 -.877E-01 0.871E-01 0.999E+00 0.350E-03 0.829E-03 -.242E-02
0.722E+02 0.548E+02 -.250E+04 -.727E+02 -.559E+02 0.250E+04 0.542E+00 0.108E+01 0.202E+01 0.469E-04 0.215E-03 -.318E-02
-.984E+01 0.730E+02 -.258E+04 0.986E+01 -.730E+02 0.258E+04 -.189E-01 -.616E-01 0.709E+00 0.332E-03 0.992E-03 -.269E-02
0.275E+02 -.870E+02 -.244E+04 -.269E+02 0.880E+02 0.243E+04 -.597E+00 -.991E+00 0.264E+01 0.241E-03 -.534E-03 -.305E-02
0.144E+02 -.244E+02 -.262E+04 -.146E+02 0.246E+02 0.261E+04 0.104E+00 -.210E+00 0.933E+00 0.275E-04 0.124E-03 -.260E-02
0.529E+02 -.235E+02 -.257E+04 -.534E+02 0.237E+02 0.257E+04 0.532E+00 -.249E+00 0.131E+01 -.121E-03 -.558E-03 -.286E-02
0.729E+01 0.830E+01 -.263E+04 -.733E+01 -.822E+01 0.263E+04 0.431E-01 -.948E-01 0.996E+00 0.267E-03 -.157E-03 -.221E-02
0.110E+02 0.129E+02 -.263E+04 -.111E+02 -.131E+02 0.263E+04 0.231E-01 0.116E+00 0.984E+00 -.351E-03 0.655E-03 -.246E-02
-.942E+01 0.133E+02 -.262E+04 0.926E+01 -.133E+02 0.262E+04 0.157E+00 -.119E-01 0.972E+00 -.554E-03 0.114E-03 -.278E-02
-.317E+02 0.200E+02 -.262E+04 0.316E+02 -.200E+02 0.262E+04 0.321E-01 -.169E-01 0.947E+00 -.337E-03 0.888E-03 -.275E-02
-.831E+02 0.254E+02 -.253E+04 0.831E+02 -.255E+02 0.253E+04 0.247E-01 0.106E+00 0.311E+00 -.755E-04 0.921E-04 -.305E-02
-.184E+02 -.330E+02 -.262E+04 0.184E+02 0.330E+02 0.262E+04 0.550E-02 0.452E-01 0.104E+01 -.190E-03 -.528E-03 -.225E-02
-.452E+02 -.796E+02 -.247E+04 0.455E+02 0.794E+02 0.247E+04 -.270E+00 0.161E+00 0.477E+00 0.188E-03 -.948E-03 -.299E-02
-.305E+01 -.608E+02 -.261E+04 0.322E+01 0.611E+02 0.261E+04 -.187E+00 -.239E+00 0.105E+01 -.105E-03 -.211E-03 -.263E-02
-.470E+02 -.302E+02 -.260E+04 0.469E+02 0.302E+02 0.260E+04 0.449E-01 0.161E-01 0.101E+01 -.300E-03 -.105E-02 -.247E-02
-.209E+02 0.334E+02 -.219E+03 0.211E+02 -.340E+02 0.212E+03 -.353E+00 0.597E+00 0.730E+01 0.948E-05 0.177E-04 0.298E-03
-.214E+02 0.455E+01 -.230E+03 0.221E+02 -.651E+01 0.223E+03 -.704E+00 0.186E+01 0.653E+01 0.265E-04 -.407E-04 0.276E-03
-.126E+02 0.458E+02 -.320E+03 0.172E+02 -.505E+02 0.324E+03 -.460E+01 0.482E+01 -.364E+01 0.638E-04 -.643E-04 0.357E-03
0.178E+02 -.894E+02 -.345E+03 -.177E+02 0.973E+02 0.350E+03 -.211E+00 -.753E+01 -.405E+01 0.874E-05 0.390E-04 0.372E-03
-.114E+03 -.256E+03 -.170E+04 0.117E+03 0.294E+03 0.171E+04 -.342E+01 -.374E+02 -.732E+01 0.112E-03 -.135E-03 0.184E-02
0.162E+03 -.212E+02 -.183E+04 -.188E+03 0.654E+01 0.180E+04 0.263E+02 0.147E+02 0.281E+02 -.283E-04 -.261E-03 0.205E-02
-.178E+03 0.250E+03 -.170E+04 0.195E+03 -.278E+03 0.172E+04 -.166E+02 0.283E+02 -.247E+02 0.401E-04 -.570E-05 0.179E-02
0.276E+03 0.900E+02 -.171E+04 -.324E+03 -.101E+03 0.171E+04 0.466E+02 0.105E+02 -.427E+01 0.535E-04 -.124E-03 0.202E-02
-.140E+03 -.596E+02 -.183E+04 0.140E+03 0.639E+02 0.184E+04 -.107E+00 -.444E+01 -.179E+02 0.567E-04 -.723E-04 0.192E-02
-----------------------------------------------------------------------------------------------
-.467E+02 -.113E+02 0.201E+02 0.369E-12 0.156E-12 -.221E-10 0.467E+02 0.113E+02 -.197E+02 0.350E-03 -.616E-03 -.450E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99213 6.36149 0.03327 0.001107 0.002010 -0.018117
9.60845 8.76296 0.02880 0.001202 0.004309 -0.018582
8.22318 6.36226 0.03791 0.001332 0.005088 -0.014002
6.83558 8.76215 0.03961 0.003141 0.003441 -0.001468
12.37797 3.96035 0.03527 -0.005906 0.003627 -0.022391
10.99482 1.55958 0.03641 -0.000797 -0.001000 -0.007747
9.60836 3.96177 0.03503 0.003206 0.001670 -0.008683
2.67753 1.56086 0.02732 0.001690 -0.003910 -0.020454
15.15211 8.76235 0.04351 0.000880 0.004435 -0.002629
13.76358 6.36273 0.03394 0.000907 0.006867 -0.022366
12.37790 8.76260 0.03496 0.000781 0.003070 -0.016823
5.45110 6.36136 0.03643 0.001882 0.006975 -0.014521
8.22165 1.56038 0.03510 0.004003 0.001506 -0.010893
6.83751 3.96084 0.04030 0.005869 0.000753 -0.019815
5.44998 1.55960 0.03564 0.003278 0.000399 -0.020499
4.06431 3.96000 0.03464 0.000916 0.003557 -0.032939
12.37796 7.15888 2.32617 0.000264 0.000369 0.002601
10.99003 4.75738 2.33101 0.003240 -0.005178 0.003962
9.60613 7.16115 2.32848 0.005722 0.003548 0.000847
13.76449 4.75858 2.32087 -0.002390 -0.001014 -0.014038
10.99267 9.55829 2.32964 -0.000798 -0.001971 0.007404
4.06428 2.35641 2.32430 -0.003207 -0.005429 -0.013383
8.22342 9.55871 2.32398 0.005452 -0.001821 0.011312
12.37949 2.35430 2.32832 -0.005906 -0.014904 -0.008755
8.22065 4.76021 2.33436 0.000565 -0.002814 -0.000692
6.83364 7.15689 2.33688 -0.003604 -0.006171 0.009086
5.45049 4.75808 2.32918 -0.004580 -0.004424 -0.008706
15.15363 7.15639 2.33384 -0.000815 -0.007134 0.010733
9.60931 2.35568 2.32852 0.000837 -0.011601 0.010264
13.76423 9.55867 2.33145 -0.000703 -0.007345 0.011433
6.83577 2.35764 2.33153 0.002248 -0.006133 -0.000706
16.53773 9.54809 2.34381 0.000995 -0.010541 0.018127
5.45594 3.14872 4.58234 -0.016857 -0.019636 -0.023180
4.05807 5.54818 4.57183 -0.006850 -0.016875 -0.029334
2.66626 3.14660 4.57221 -0.012188 -0.011063 -0.024770
12.37090 5.54755 4.57649 0.001481 -0.006578 -0.001775
6.83966 0.75473 4.58799 0.000755 -0.008128 0.005332
10.99227 7.95107 4.58541 -0.001832 -0.002559 0.002757
4.06233 0.75153 4.58376 -0.003883 -0.000811 0.002395
13.76394 7.95914 4.58335 -0.000970 -0.009284 0.008308
9.60492 5.54797 4.59196 0.017967 -0.013769 -0.018080
8.23114 3.15031 4.58953 0.010345 -0.012523 -0.002026
6.83611 5.54873 4.59143 -0.025387 -0.015550 -0.027021
10.98715 3.14972 4.59226 -0.006322 -0.017239 0.014552
8.22167 7.95405 4.58615 -0.002917 0.019437 -0.016597
1.28717 0.74800 4.58579 -0.002985 -0.015605 0.016022
5.45029 7.93560 4.61992 -0.001806 -0.022366 0.019192
9.60921 0.75063 4.59024 -0.001732 -0.013600 0.021763
6.84970 3.91797 6.88023 -0.008213 -0.011846 -0.023143
5.45025 1.53360 6.88648 -0.015068 -0.006122 -0.011020
4.03457 3.90497 6.82774 -0.000874 -0.011060 -0.042129
8.22195 1.54127 6.90137 0.000384 -0.010555 -0.002179
5.44437 6.32469 6.88174 -0.019978 -0.045465 0.063921
15.14049 8.75348 6.89427 -0.003916 -0.023592 0.011369
13.73514 6.35186 6.84744 0.001203 -0.020652 -0.022409
12.37200 8.75054 6.88560 -0.000454 -0.016368 0.005107
2.66898 1.53149 6.88389 -0.010238 -0.002098 -0.010830
12.36403 3.94159 6.88680 -0.004496 -0.011115 -0.021244
10.98819 1.54321 6.89043 -0.004487 -0.009722 0.016765
9.60686 3.93844 6.92033 -0.015546 -0.001768 0.006023
9.60525 8.74129 6.88475 0.000085 0.004073 0.003817
8.22994 6.34583 6.87605 -0.007146 -0.023333 -0.020191
6.84121 8.75043 6.89182 -0.016839 -0.011003 0.019923
10.98522 6.34302 6.88792 0.003452 -0.000642 -0.002593
8.54309 3.26642 9.47320 -0.129121 -0.022022 0.349871
8.12118 5.38320 8.96283 -0.088294 -0.102444 0.093086
5.49754 4.84822 9.54097 -0.001597 0.143259 0.254866
4.91534 6.30163 9.52725 -0.051967 0.328802 0.441687
8.02876 5.69298 9.91969 0.332825 0.516193 0.067673
4.87498 5.45779 9.05616 0.016985 -0.009650 -0.168795
8.52006 3.30896 10.47440 0.380881 -0.178120 -0.448689
6.32644 4.32047 11.04616 -0.738748 -0.140339 -0.129155
7.75631 4.60584 11.07913 0.413539 -0.128498 -0.166825
-----------------------------------------------------------------------------------
total drift: -0.000402 0.000111 -0.002006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1987372930 eV
energy without entropy= -455.1984540892 energy(sigma->0) = -455.19864289
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.214 7.203 7.791
9 0.376 0.214 7.201 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.199 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.200 7.841
35 0.366 0.275 7.196 7.838
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.366 0.274 7.197 7.836
41 0.365 0.273 7.199 7.837
42 0.365 0.272 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.198 7.836
47 0.366 0.275 7.188 7.830
48 0.365 0.273 7.199 7.837
49 0.375 0.216 7.218 7.810
50 0.375 0.215 7.203 7.793
51 0.371 0.213 7.216 7.800
52 0.377 0.218 7.201 7.795
53 0.356 0.225 7.192 7.773
54 0.374 0.212 7.208 7.794
55 0.375 0.213 7.212 7.799
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.216 7.201 7.792
60 0.377 0.218 7.206 7.801
61 0.376 0.215 7.202 7.793
62 0.379 0.221 7.214 7.815
63 0.374 0.213 7.207 7.793
64 0.376 0.216 7.202 7.793
65 1.123 0.603 0.328 2.054
66 1.120 0.643 0.325 2.087
67 1.131 0.663 0.339 2.133
68 1.183 0.639 0.360 2.182
69 0.150 0.637 0.000 0.786
70 0.147 0.641 0.000 0.788
71 0.150 0.635 0.000 0.785
72 0.153 0.630 0.000 0.783
73 0.518 0.673 0.106 1.297
--------------------------------------------------
tot 29.36 21.39 462.30 513.05
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 -0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6118.285
User time (sec): 4968.327
System time (sec): 1149.958
Elapsed time (sec): 6124.419
Maximum memory used (kb): 208508.
Average memory used (kb): N/A
Minor page faults: 645623
Major page faults: 7
Voluntary context switches: 3373