iterations/neb0_image04_iter37_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 12:14:47
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- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 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 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 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 5 2.77 16 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- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.160 0.663 0.001- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.80
13 0.660 0.163 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 5 2.77 14 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 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 17 2.77 19 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 25 2.77 17 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77
18 2.77 5 2.79 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.76 23 2.77 19 2.77 37 2.77 38 2.77 22 2.77 17 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 31 2.77 39 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 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 23 2.77 46 2.77 29 2.77 22 2.77 20 2.77 44 2.77 18 2.78
32 2.78 6 2.79 5 2.80 8 2.80
25 0.494 0.496 0.080- 41 2.76 43 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 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 28 2.77 26 2.77 33 2.77 43 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 32 2.76 40 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 2.77 44 2.77 18 2.77 24 2.77 30 2.77 48 2.77 31 2.77 25 2.78
32 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 33 2.76 37 2.77 42 2.77 22 2.77 27 2.77 30 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 43 2.77 27 2.77 22 2.77 39 2.77 42 2.77
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 40 2.78
43 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 20 2.77 41 2.77 17 2.77 55 2.77 44 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78
38 2.78 50 2.80 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 38 2.77 33 2.77 46 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.80 54 2.80
41 0.577 0.578 0.158- 42 2.76 25 2.76 36 2.77 18 2.77 44 2.77 43 2.77 45 2.77 38 2.77
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 2.77 48 2.77 37 2.77 31 2.77 25 2.77 43 2.77
33 2.77 49 2.78 52 2.82 60 2.82
43 0.328 0.578 0.158- 47 2.76 25 2.76 41 2.77 33 2.77 27 2.77 26 2.77 42 2.77 45 2.77
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 48 2.77 29 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 38 2.77 46 2.77 47 2.77 23 2.77 41 2.77
43 2.77 61 2.79 62 2.80 63 2.80
46 0.077 0.078 0.158- 32 2.75 48 2.77 35 2.77 24 2.77 45 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
63 2.78 48 2.79 32 2.79 54 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.77 40 2.77 44 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 2.69 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 52 2.77 54 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 58 2.76 60 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.80 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.76 52 2.77 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 57 2.77 50 2.77 45 2.79 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.31 64 2.76 61 2.76 60 2.77 63 2.78 41 2.78 53 2.79 49 2.79
43 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 2.78 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 0.602 0.339 0.326- 71 0.98 66 2.23
66 0.452 0.561 0.309- 69 0.98 65 2.23 62 2.31
67 0.243 0.505 0.328- 70 0.99 68 1.57
68 0.115 0.656 0.328- 70 0.97 67 1.57 53 2.69
69 0.427 0.595 0.341- 66 0.98
70 0.156 0.568 0.312- 68 0.97 67 0.99
71 0.595 0.344 0.360- 65 0.98
72 0.346 0.449 0.380-
73 0.460 0.481 0.382-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660172800 0.662539080 0.001144640
0.410316120 0.912644950 0.000996230
0.410387140 0.662607460 0.001303220
0.160250230 0.912567590 0.001350900
0.910225720 0.412455420 0.001217740
0.910464700 0.162431770 0.001238330
0.660326350 0.412604090 0.001196350
0.160200170 0.162568750 0.000943670
0.910361840 0.912584230 0.001483450
0.910092640 0.662654380 0.001175140
0.660125950 0.912611810 0.001205060
0.160397080 0.662512220 0.001249130
0.660300480 0.162503780 0.001198850
0.410439840 0.412514880 0.001388730
0.410342940 0.162428600 0.001231070
0.160363430 0.412421360 0.001205730
0.743653080 0.745585260 0.080083520
0.743530670 0.495484700 0.080239480
0.493503160 0.745826230 0.080164420
0.993722230 0.495598200 0.079919410
0.493738570 0.995504950 0.080199150
0.243856460 0.245440100 0.080032180
0.243918530 0.995567750 0.079988960
0.993988220 0.245247090 0.080168240
0.493540150 0.495788600 0.080366680
0.243653800 0.745387040 0.080446020
0.243814520 0.495560880 0.080207520
0.994142090 0.745323100 0.080345340
0.744026890 0.245371730 0.080149710
0.743714570 0.995530210 0.080253580
0.493729370 0.245575370 0.080269950
0.994415920 0.994432510 0.080674470
0.328125020 0.327993910 0.157777100
0.077079280 0.577880600 0.157411360
0.076656610 0.327756860 0.157428280
0.826922410 0.577792270 0.157551440
0.577592660 0.078627190 0.157935730
0.577399670 0.828099210 0.157849180
0.327273600 0.078269360 0.157789640
0.826981930 0.828947550 0.157778280
0.577375620 0.577826890 0.158090710
0.578311500 0.328137860 0.157998220
0.327632750 0.577958630 0.158095350
0.826949980 0.328102080 0.158086650
0.327379200 0.828375120 0.157886740
0.077110990 0.077961030 0.157845510
0.078365050 0.826470330 0.159049450
0.827586500 0.078213490 0.157998760
0.413789840 0.408105730 0.236863170
0.411732790 0.159783590 0.237024220
0.160580400 0.406667830 0.235023770
0.661277890 0.160567640 0.237538920
0.161670910 0.658713410 0.236864480
0.909761490 0.911724150 0.237273400
0.908062650 0.661577900 0.235700440
0.660214130 0.911399230 0.236984530
0.160994460 0.159545260 0.236940360
0.909934540 0.410531440 0.237044640
0.910706580 0.160757590 0.237136780
0.661391550 0.410195240 0.238197760
0.411148200 0.910383430 0.236955570
0.411865370 0.660779890 0.236792970
0.161398170 0.911356240 0.237182260
0.660525050 0.660603310 0.237065020
0.602075140 0.339038630 0.326317540
0.451930780 0.561001830 0.308943700
0.243352470 0.504681070 0.328235430
0.115448410 0.656365530 0.327707000
0.427308020 0.594550780 0.340709700
0.155786230 0.568191000 0.311551420
0.594939830 0.344371550 0.359924290
0.345769050 0.448520430 0.380189110
0.460041800 0.480620290 0.382005580
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)
0.66017280 0.66253908 0.00114464
0.41031612 0.91264495 0.00099623
0.41038714 0.66260746 0.00130322
0.16025023 0.91256759 0.00135090
0.91022572 0.41245542 0.00121774
0.91046470 0.16243177 0.00123833
0.66032635 0.41260409 0.00119635
0.16020017 0.16256875 0.00094367
0.91036184 0.91258423 0.00148345
0.91009264 0.66265438 0.00117514
0.66012595 0.91261181 0.00120506
0.16039708 0.66251222 0.00124913
0.66030048 0.16250378 0.00119885
0.41043984 0.41251488 0.00138873
0.41034294 0.16242860 0.00123107
0.16036343 0.41242136 0.00120573
0.74365308 0.74558526 0.08008352
0.74353067 0.49548470 0.08023948
0.49350316 0.74582623 0.08016442
0.99372223 0.49559820 0.07991941
0.49373857 0.99550495 0.08019915
0.24385646 0.24544010 0.08003218
0.24391853 0.99556775 0.07998896
0.99398822 0.24524709 0.08016824
0.49354015 0.49578860 0.08036668
0.24365380 0.74538704 0.08044602
0.24381452 0.49556088 0.08020752
0.99414209 0.74532310 0.08034534
0.74402689 0.24537173 0.08014971
0.74371457 0.99553021 0.08025358
0.49372937 0.24557537 0.08026995
0.99441592 0.99443251 0.08067447
0.32812502 0.32799391 0.15777710
0.07707928 0.57788060 0.15741136
0.07665661 0.32775686 0.15742828
0.82692241 0.57779227 0.15755144
0.57759266 0.07862719 0.15793573
0.57739967 0.82809921 0.15784918
0.32727360 0.07826936 0.15778964
0.82698193 0.82894755 0.15777828
0.57737562 0.57782689 0.15809071
0.57831150 0.32813786 0.15799822
0.32763275 0.57795863 0.15809535
0.82694998 0.32810208 0.15808665
0.32737920 0.82837512 0.15788674
0.07711099 0.07796103 0.15784551
0.07836505 0.82647033 0.15904945
0.82758650 0.07821349 0.15799876
0.41378984 0.40810573 0.23686317
0.41173279 0.15978359 0.23702422
0.16058040 0.40666783 0.23502377
0.66127789 0.16056764 0.23753892
0.16167091 0.65871341 0.23686448
0.90976149 0.91172415 0.23727340
0.90806265 0.66157790 0.23570044
0.66021413 0.91139923 0.23698453
0.16099446 0.15954526 0.23694036
0.90993454 0.41053144 0.23704464
0.91070658 0.16075759 0.23713678
0.66139155 0.41019524 0.23819776
0.41114820 0.91038343 0.23695557
0.41186537 0.66077989 0.23679297
0.16139817 0.91135624 0.23718226
0.66052505 0.66060331 0.23706502
0.60207514 0.33903863 0.32631754
0.45193078 0.56100183 0.30894370
0.24335247 0.50468107 0.32823543
0.11544841 0.65636553 0.32770700
0.42730802 0.59455078 0.34070970
0.15578623 0.56819100 0.31155142
0.59493983 0.34437155 0.35992429
0.34576905 0.44852043 0.38018911
0.46004180 0.48062029 0.38200558
position of ions in cartesian coordinates (Angst):
10.99202054 6.36139295 0.03325455
9.60833395 8.76279352 0.02894288
8.22305128 6.36204951 0.03786169
6.83544991 8.76205074 0.03924690
12.37800594 3.96020564 0.03537828
10.99466215 1.55959452 0.03597647
9.60822108 3.96163310 0.03475685
2.67731463 1.56090974 0.02741589
15.15195361 8.76221051 0.04309780
13.76349565 6.36250001 0.03414065
12.37776653 8.76247532 0.03500990
5.45090885 6.36113506 0.03629024
8.22151596 1.56028592 0.03482948
6.83726012 3.96077655 0.04034596
5.44984527 1.55956408 0.03576555
4.06416986 3.95987861 0.03502937
12.37792021 7.15876386 2.32661946
10.99014338 4.75741428 2.33115048
9.60586918 7.16107754 2.32896980
13.76462105 4.75850405 2.32185167
10.99256038 9.55837680 2.32997879
4.06419654 2.35660200 2.32512791
8.22317903 9.55897978 2.32387227
12.37976146 2.35474881 2.32908078
8.22020845 4.76033219 2.33484594
6.83338000 7.15686064 2.33715096
5.45026333 4.75814572 2.33022196
15.15361322 7.15624672 2.33422596
9.60915644 2.35594555 2.32854244
13.76415901 9.55861934 2.33156011
6.83526205 2.35790080 2.33203570
16.53757444 9.54807973 2.34378798
5.45610636 3.14924540 4.58380540
4.05802177 5.54854149 4.57317977
2.66678749 3.14696935 4.57367134
12.37096696 5.54769339 4.57724943
6.83957714 0.75494181 4.58841398
10.99209736 7.95102453 4.58589950
4.06233146 0.75150609 4.58416972
13.76389333 7.95916990 4.58383968
9.60445889 5.54802580 4.59291653
8.23069651 3.15062754 4.59022947
6.83631527 5.54929070 4.59305133
10.98712781 3.15028400 4.59279857
8.22167522 7.95367369 4.58699071
1.28709473 0.74854565 4.58579288
5.45032145 7.93538478 4.62077024
9.60894020 0.75096965 4.59024516
6.84995933 3.91844194 6.88144653
5.45059192 1.53416792 6.88612542
4.03468098 3.90463589 6.82800753
8.22161951 1.54169601 6.90107870
5.44397316 6.32466064 6.88148459
15.14052978 8.75395242 6.89336470
13.73502195 6.35216415 6.84766642
12.37202229 8.75083269 6.88497233
2.66936028 1.53187959 6.88368909
12.36411217 3.94173248 6.88671867
10.98806312 1.54351982 6.88939556
9.60667750 3.93850444 6.92021959
9.60502252 8.74107945 6.88413098
8.22930923 6.34450203 6.87940705
6.84146195 8.75041992 6.89071687
10.98519506 6.34280659 6.88731076
8.55458944 3.25529168 9.48031179
8.12039579 5.38647937 8.97555983
5.49569793 4.84571356 9.53603113
4.91849363 6.30211739 9.52067896
8.03338264 5.70860083 9.89843876
4.87692395 5.45550645 9.05132038
8.50504375 3.30649590 10.45666896
6.31985654 4.30648514 11.04541087
7.76473089 4.61469311 11.09818371
--------------------------------------------------------------------------------------------------------
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 4605 (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) : 0.4228604E+04 (-0.2539382E+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] -14315.805163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433005
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405564.62730253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22605095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00289071
eigenvalues EBANDS = 2471.51081296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.60398560 eV
energy without entropy = 4228.60109489 energy(sigma->0) = 4228.60302203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4333947E+04 (-0.3931428E+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] -14315.805163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433005
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405564.62730253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22605095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00157601
eigenvalues EBANDS = -1862.43172906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.34302314 eV
energy without entropy = -105.34144713 energy(sigma->0) = -105.34249780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3213539E+03 (-0.3009351E+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] -14315.805163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433005
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405564.62730253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22605095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00552818
eigenvalues EBANDS = -2183.79270269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.69689258 eV
energy without entropy = -426.70242076 energy(sigma->0) = -426.69873531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.8444729E+01 (-0.8345667E+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] -14315.805163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433005
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405564.62730253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22605095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01040251
eigenvalues EBANDS = -2192.24230578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14162134 eV
energy without entropy = -435.15202385 energy(sigma->0) = -435.14508884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.2831651E+00 (-0.2822272E+00)
number of electron 674.0000010 magnetization 69.7863894
augmentation part 188.7432755 magnetization 54.6343270
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14315.805163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99322E+01 rms(broyden)= 0.99318E+01
rms(prec ) = 0.99997E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433005
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405564.62730253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22605095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01049380
eigenvalues EBANDS = -2192.52556221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.42478648 eV
energy without entropy = -435.43528028 energy(sigma->0) = -435.42828442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.5744747E+02 (-0.1148576E+02)
number of electron 674.0000011 magnetization 66.4708172
augmentation part 198.5493709 magnetization 48.0525199
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.111508 electrons x Angstroem
Tr[quadrupol] -14306.727705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction -0.071848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67603E+01 rms(broyden)= 0.67601E+01
rms(prec ) = 0.69567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
1.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58012617
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404838.05611023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.64151989
PAW double counting = 52067.19376413 -50358.39523781
entropy T*S EENTRO = -0.00057906
eigenvalues EBANDS = -2779.91607612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.97731326 eV
energy without entropy = -377.97673420 energy(sigma->0) = -377.97712024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) :-0.1292569E+03 (-0.1682781E+02)
number of electron 674.0000010 magnetization 63.5037111
augmentation part 194.3165673 magnetization 52.3810172
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.541409 electrons x Angstroem
Tr[quadrupol] -14328.704950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.069510 eV
added-field ion interaction -31.199855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91362E+01 rms(broyden)= 0.91360E+01
rms(prec ) = 0.10366E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
1.3849 0.3459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.38297306
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405635.99363991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.57648870
PAW double counting = 57173.49655291 -55510.65063067
entropy T*S EENTRO = 0.01061055
eigenvalues EBANDS = -2020.03188071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -507.23424632 eV
energy without entropy = -507.24485687 energy(sigma->0) = -507.23778317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10046
total energy-change (2. order) : 0.8716832E+02 (-0.6920508E+01)
number of electron 674.0000011 magnetization 62.0442781
augmentation part 200.2325552 magnetization 48.7975663
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.469212 electrons x Angstroem
Tr[quadrupol] -14318.573228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.063151 eV
added-field ion interaction 12.204132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54599E+01 rms(broyden)= 0.54597E+01
rms(prec ) = 0.69172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8445
1.7181 0.5406 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.79331954
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405091.65602491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.90539731
PAW double counting = 60222.18556084 -58592.86292973
entropy T*S EENTRO = -0.01440447
eigenvalues EBANDS = -2491.39212240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.06592407 eV
energy without entropy = -420.05151960 energy(sigma->0) = -420.06112258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) :-0.6275690E+02 (-0.4452985E+01)
number of electron 674.0000010 magnetization 59.5847265
augmentation part 198.7672447 magnetization 47.0604242
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.676258 electrons x Angstroem
Tr[quadrupol] -14311.113175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.209539 eV
added-field ion interaction -22.230557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80305E+01 rms(broyden)= 0.80302E+01
rms(prec ) = 0.11214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
2.1780 0.7426 0.3026 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.21224192
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404912.97845807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.65788828
PAW double counting = 61041.58103558 -59419.41017174
entropy T*S EENTRO = -0.01255432
eigenvalues EBANDS = -2690.84809021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -482.82282881 eV
energy without entropy = -482.81027448 energy(sigma->0) = -482.81864403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10493
total energy-change (2. order) : 0.9054695E+02 (-0.4453496E+01)
number of electron 674.0000011 magnetization 57.8473946
augmentation part 201.5713369 magnetization 39.7774686
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.072093 electrons x Angstroem
Tr[quadrupol] -14319.129454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033626 eV
added-field ion interaction 8.905430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41854E+01 rms(broyden)= 0.41850E+01
rms(prec ) = 0.46966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7545
2.3010 0.7378 0.3757 0.2534 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.52414149
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405080.92800184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.94897271
PAW double counting = 62210.90568083 -60599.61952450
entropy T*S EENTRO = 0.00605186
eigenvalues EBANDS = -2456.08847557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.27587526 eV
energy without entropy = -392.28192711 energy(sigma->0) = -392.27789254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9675
total energy-change (2. order) : 0.1796575E+02 (-0.7698831E+00)
number of electron 674.0000011 magnetization 56.7602903
augmentation part 201.5385745 magnetization 40.5852191
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.305709 electrons x Angstroem
Tr[quadrupol] -14319.061543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002734 eV
added-field ion interaction 2.539397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20862E+01 rms(broyden)= 0.20861E+01
rms(prec ) = 0.22757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
1.9446 0.8435 0.8435 0.3133 0.3133 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18900058
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405111.03710245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.33601694
PAW double counting = 62646.09064799 -61037.07338661
entropy T*S EENTRO = -0.00467439
eigenvalues EBANDS = -2398.78590348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.31012167 eV
energy without entropy = -374.30544728 energy(sigma->0) = -374.30856354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.2047675E+01 (-0.5485437E+00)
number of electron 674.0000011 magnetization 55.8836266
augmentation part 201.0199585 magnetization 39.7577398
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.073276 electrons x Angstroem
Tr[quadrupol] -14317.633855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 0.827300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14475E+01 rms(broyden)= 0.14474E+01
rms(prec ) = 0.15452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
1.9084 0.8743 0.8743 0.5013 0.2877 0.2877 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47948112
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405101.98312724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.78736346
PAW double counting = 61851.74193080 -60232.05145828
entropy T*S EENTRO = -0.00378803
eigenvalues EBANDS = -2417.30347799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.35779642 eV
energy without entropy = -376.35400839 energy(sigma->0) = -376.35653374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10122
total energy-change (2. order) :-0.2147272E+01 (-0.1550130E+00)
number of electron 674.0000011 magnetization 53.9602321
augmentation part 200.9078733 magnetization 37.8458766
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.026011 electrons x Angstroem
Tr[quadrupol] -14317.886404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.371281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11660E+01 rms(broyden)= 0.11659E+01
rms(prec ) = 0.12104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6937
1.9646 0.9732 0.9732 0.6951 0.3054 0.3054 0.1065 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28103726
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405114.04126878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48537463
PAW double counting = 61847.47104922 -60227.13028337
entropy T*S EENTRO = -0.00773781
eigenvalues EBANDS = -2404.53851981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.50506890 eV
energy without entropy = -378.49733109 energy(sigma->0) = -378.50248963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.3568259E+01 (-0.8910656E-01)
number of electron 674.0000011 magnetization 51.0606635
augmentation part 200.7755594 magnetization 34.7386320
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.133970 electrons x Angstroem
Tr[quadrupol] -14318.682063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction -1.912269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10430E+01 rms(broyden)= 0.10429E+01
rms(prec ) = 0.11361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
2.0228 1.1703 1.1703 0.6807 0.5215 0.1065 0.2977 0.2977 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.73954323
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405147.97083937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.88627168
PAW double counting = 61973.77507085 -60353.78599272
entropy T*S EENTRO = -0.00389893
eigenvalues EBANDS = -2369.68876193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.07332744 eV
energy without entropy = -382.06942851 energy(sigma->0) = -382.07202780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.5210642E+01 (-0.1605304E+00)
number of electron 674.0000011 magnetization 47.8711543
augmentation part 200.5060924 magnetization 32.1895447
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.095671 electrons x Angstroem
Tr[quadrupol] -14319.944911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction -1.365596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97218E+00 rms(broyden)= 0.97216E+00
rms(prec ) = 0.10290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7653
2.1042 1.4000 1.4000 0.7414 0.7414 0.1065 0.3590 0.2946 0.2946 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28647376
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405196.08861541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.97860660
PAW double counting = 61987.90304950 -60366.69112348
entropy T*S EENTRO = 0.00110730
eigenvalues EBANDS = -2325.64874708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.28396904 eV
energy without entropy = -387.28507634 energy(sigma->0) = -387.28433814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.5134370E+01 (-0.1723586E+00)
number of electron 674.0000011 magnetization 46.2975189
augmentation part 200.2384712 magnetization 31.4082415
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.027983 electrons x Angstroem
Tr[quadrupol] -14321.147416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.232439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83073E+00 rms(broyden)= 0.83069E+00
rms(prec ) = 0.90281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7374
2.1241 1.3703 1.3703 0.9791 0.5419 0.5419 0.1065 0.3040 0.3040 0.2586
0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88475404
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405237.84058063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.94523094
PAW double counting = 61893.00970745 -60269.94443664
entropy T*S EENTRO = -0.00615081
eigenvalues EBANDS = -2289.44214328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.41833917 eV
energy without entropy = -392.41218836 energy(sigma->0) = -392.41628890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) :-0.1792837E+01 (-0.3181453E-01)
number of electron 674.0000011 magnetization 44.0067706
augmentation part 200.1720905 magnetization 29.3694277
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.018618 electrons x Angstroem
Tr[quadrupol] -14321.541558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.043553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64659E+00 rms(broyden)= 0.64659E+00
rms(prec ) = 0.69816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7451
2.0491 1.6446 1.0776 1.0776 0.7054 0.7054 0.5111 0.1065 0.2989 0.2989
0.2568 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69588074
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405249.90919872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.63678093
PAW double counting = 61855.39998527 -60232.03565797
entropy T*S EENTRO = -0.00703903
eigenvalues EBANDS = -2277.96720688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.21117590 eV
energy without entropy = -394.20413687 energy(sigma->0) = -394.20882956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2581057E+01 (-0.6082313E-01)
number of electron 674.0000011 magnetization 40.3176694
augmentation part 200.1477156 magnetization 26.4848423
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.051924 electrons x Angstroem
Tr[quadrupol] -14321.926254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 0.343300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62037E+00 rms(broyden)= 0.62036E+00
rms(prec ) = 0.64322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7876
2.2986 2.2986 0.9727 0.9727 0.8321 0.8321 0.5888 0.1065 0.3004 0.3004
0.2866 0.2399 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99555887
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405256.00891763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.94832359
PAW double counting = 61806.88336074 -60183.36078090
entropy T*S EENTRO = -0.00979387
eigenvalues EBANDS = -2273.21526374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.79223319 eV
energy without entropy = -396.78243932 energy(sigma->0) = -396.78896857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12163
total energy-change (2. order) :-0.3929870E+01 (-0.1285236E+00)
number of electron 674.0000011 magnetization 37.5357035
augmentation part 200.1532244 magnetization 25.0985449
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.137319 electrons x Angstroem
Tr[quadrupol] -14322.030754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000552 eV
added-field ion interaction -3.598908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64098E+00 rms(broyden)= 0.64096E+00
rms(prec ) = 0.69749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7724
2.3938 2.3938 0.9941 0.9941 0.8566 0.8566 0.5952 0.1065 0.3398 0.2961
0.2961 0.2631 0.2221 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05287808
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405259.38095465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.45960016
PAW double counting = 61706.46491041 -60082.31015920
entropy T*S EENTRO = -0.01904078
eigenvalues EBANDS = -2267.96461655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.72210277 eV
energy without entropy = -400.70306199 energy(sigma->0) = -400.71575584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.2406845E+01 (-0.7280393E-01)
number of electron 674.0000011 magnetization 33.7049469
augmentation part 200.1453967 magnetization 22.4918679
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.145188 electrons x Angstroem
Tr[quadrupol] -14322.167964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000617 eV
added-field ion interaction -5.537904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54881E+00 rms(broyden)= 0.54880E+00
rms(prec ) = 0.57338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
2.4017 2.4017 1.0338 1.0338 0.9429 0.9429 0.5662 0.1065 0.3586 0.3586
0.3063 0.3063 0.2591 0.2046 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.11381709
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405258.45582714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.82354052
PAW double counting = 61643.78574992 -60019.18429363
entropy T*S EENTRO = -0.02259654
eigenvalues EBANDS = -2268.16461771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.12894774 eV
energy without entropy = -403.10635120 energy(sigma->0) = -403.12141556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12167
total energy-change (2. order) :-0.3130989E+01 (-0.9792570E-01)
number of electron 674.0000011 magnetization 26.4650103
augmentation part 200.1123965 magnetization 16.6855143
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.111621 electrons x Angstroem
Tr[quadrupol] -14322.425717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction -4.923629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51082E+00 rms(broyden)= 0.51082E+00
rms(prec ) = 0.53124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
4.2712 1.9808 1.5042 1.5042 0.9292 0.9292 0.6968 0.5771 0.5771 0.1065
0.3000 0.3000 0.3220 0.2547 0.2090 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.72834376
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405253.65147259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.34972737
PAW double counting = 61618.64084331 -59994.18324132
entropy T*S EENTRO = -0.00540876
eigenvalues EBANDS = -2274.11400777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.25993625 eV
energy without entropy = -406.25452749 energy(sigma->0) = -406.25813333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13639
total energy-change (2. order) :-0.3493683E+01 (-0.2350734E+00)
number of electron 674.0000011 magnetization 23.1431322
augmentation part 200.0411209 magnetization 16.3881082
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.103026 electrons x Angstroem
Tr[quadrupol] -14322.776511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction -4.851886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52824E+00 rms(broyden)= 0.52822E+00
rms(prec ) = 0.55520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
5.4611 1.9604 1.6424 1.6424 0.9431 0.9431 0.7132 0.6138 0.6138 0.1065
0.3017 0.3017 0.3173 0.2732 0.2440 0.2088 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80014109
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405242.87805854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49739600
PAW double counting = 61617.00905985 -59993.69827929
entropy T*S EENTRO = -0.02811623
eigenvalues EBANDS = -2284.43104230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75361966 eV
energy without entropy = -409.72550343 energy(sigma->0) = -409.74424759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11730
total energy-change (2. order) :-0.2336121E+01 (-0.5220555E-01)
number of electron 674.0000011 magnetization 22.6677613
augmentation part 200.0241154 magnetization 17.6717205
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.111899 electrons x Angstroem
Tr[quadrupol] -14322.796886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000366 eV
added-field ion interaction -4.602024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55841E+00 rms(broyden)= 0.55840E+00
rms(prec ) = 0.57287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9151
5.4326 1.9596 1.6289 1.6289 0.9392 0.9392 0.7180 0.6109 0.6109 0.1065
0.3014 0.3014 0.3188 0.2751 0.2458 0.2088 0.2005 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.04994752
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405231.02880177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27873086
PAW double counting = 61608.90795283 -59986.22954695
entropy T*S EENTRO = -0.02601414
eigenvalues EBANDS = -2296.01728895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08974085 eV
energy without entropy = -412.06372671 energy(sigma->0) = -412.08106947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) :-0.8433356E+00 (-0.3280905E-02)
number of electron 674.0000011 magnetization 23.8418359
augmentation part 200.0285466 magnetization 19.1034526
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.110828 electrons x Angstroem
Tr[quadrupol] -14322.746642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction -4.227308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54746E+00 rms(broyden)= 0.54746E+00
rms(prec ) = 0.55933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9016
5.3887 1.9338 1.5827 1.5827 0.6720 0.9280 0.9280 0.7351 0.6039 0.6039
0.1065 0.2980 0.2980 0.3233 0.3233 0.2519 0.2089 0.2006 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.42467002
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405228.03126288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42678345
PAW double counting = 61604.93101412 -59982.32504043
entropy T*S EENTRO = -0.02463873
eigenvalues EBANDS = -2299.30988171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93307641 eV
energy without entropy = -412.90843768 energy(sigma->0) = -412.92486350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10341
total energy-change (2. order) : 0.3812192E+00 (-0.3397401E-02)
number of electron 674.0000011 magnetization 26.2022262
augmentation part 200.0329375 magnetization 20.7675007
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.113939 electrons x Angstroem
Tr[quadrupol] -14322.861119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -4.345961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52920E+00 rms(broyden)= 0.52920E+00
rms(prec ) = 0.54059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
5.3136 1.8468 1.9557 1.5493 1.5493 0.9249 0.9249 0.7348 0.5959 0.5959
0.1065 0.3479 0.3479 0.2972 0.2972 0.2782 0.2572 0.2089 0.2020 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.30599653
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405235.24662877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80633971
PAW double counting = 61621.68362903 -59999.01679453
entropy T*S EENTRO = -0.02868446
eigenvalues EBANDS = -2292.03099447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.55185721 eV
energy without entropy = -412.52317274 energy(sigma->0) = -412.54229572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11641
total energy-change (2. order) : 0.6471130E+00 (-0.1039819E-01)
number of electron 674.0000011 magnetization 29.5777070
augmentation part 200.0373023 magnetization 22.7003738
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.117873 electrons x Angstroem
Tr[quadrupol] -14323.032385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction -4.496023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47870E+00 rms(broyden)= 0.47869E+00
rms(prec ) = 0.48996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
5.5617 3.4152 2.0264 1.5471 1.5471 0.9254 0.9254 0.7253 0.5900 0.5900
0.4995 0.4995 0.1065 0.2996 0.2996 0.3277 0.2776 0.2528 0.2089 0.2012
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.15590793
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405246.10364005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50989348
PAW double counting = 61646.35590189 -60023.55233154
entropy T*S EENTRO = -0.02577766
eigenvalues EBANDS = -2281.21997796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90474417 eV
energy without entropy = -411.87896651 energy(sigma->0) = -411.89615162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12024
total energy-change (2. order) : 0.3010707E+00 (-0.1091478E-01)
number of electron 674.0000011 magnetization 33.9324522
augmentation part 200.0567979 magnetization 25.2614251
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.126371 electrons x Angstroem
Tr[quadrupol] -14323.144511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -4.820156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47338E+00 rms(broyden)= 0.47337E+00
rms(prec ) = 0.48830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
5.6226 5.5378 2.0422 1.6053 1.6053 0.9530 0.9530 0.6784 0.6784 0.6889
0.5595 0.5595 0.1065 0.2990 0.2990 0.3335 0.3020 0.2531 0.2351 0.2088
0.2013 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.83171420
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405254.00385727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08703153
PAW double counting = 61662.70589863 -60039.81179591
entropy T*S EENTRO = -0.00997944
eigenvalues EBANDS = -2273.37796496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60367346 eV
energy without entropy = -411.59369402 energy(sigma->0) = -411.60034698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12905
total energy-change (2. order) :-0.6192383E-01 (-0.1417868E-01)
number of electron 674.0000011 magnetization 35.6945958
augmentation part 200.0864851 magnetization 25.7507532
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.140606 electrons x Angstroem
Tr[quadrupol] -14323.080909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000578 eV
added-field ion interaction -5.363115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62669E+00 rms(broyden)= 0.62668E+00
rms(prec ) = 0.64161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0281
5.6969 5.1852 2.0490 1.5960 1.5960 0.9498 0.9498 0.6774 0.6774 0.6933
0.5570 0.5570 0.1065 0.2990 0.2990 0.3339 0.3016 0.2532 0.2362 0.2088
0.2013 0.1670 0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28864424
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405253.05898933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46080088
PAW double counting = 61703.30956303 -60080.96233504
entropy T*S EENTRO = -0.00771382
eigenvalues EBANDS = -2273.67084700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66559729 eV
energy without entropy = -411.65788347 energy(sigma->0) = -411.66302602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10143
total energy-change (2. order) : 0.1448889E+00 (-0.1598584E-02)
number of electron 674.0000011 magnetization 24.1151116
augmentation part 200.0903205 magnetization 13.8415580
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.145063 electrons x Angstroem
Tr[quadrupol] -14323.108834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000616 eV
added-field ion interaction -5.533141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69351E+00 rms(broyden)= 0.69351E+00
rms(prec ) = 0.70519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
7.8718 1.8468 1.8468 2.1270 1.5647 1.5647 0.9476 0.9476 0.7507 0.7507
0.7135 0.5649 0.5649 0.1065 0.3584 0.2990 0.2990 0.3266 0.2607 0.2535
0.2089 0.2020 0.2020 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.11858106
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405255.27369315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72115525
PAW double counting = 61727.05878451 -60104.91332164
entropy T*S EENTRO = -0.00269491
eigenvalues EBANDS = -2271.20479930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52070843 eV
energy without entropy = -411.51801352 energy(sigma->0) = -411.51981012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15846
total energy-change (2. order) :-0.1815428E+01 (-0.8928596E-01)
number of electron 674.0000011 magnetization 17.7167379
augmentation part 200.0997280 magnetization 10.9727055
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.116829 electrons x Angstroem
Tr[quadrupol] -14322.375219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction -4.456192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49034E+00 rms(broyden)= 0.49031E+00
rms(prec ) = 0.49977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
11.6186 2.2335 2.2335 2.1474 1.6430 1.6430 0.9720 0.9720 0.8872 0.8872
0.5910 0.5910 0.5161 0.5161 0.1065 0.3511 0.2994 0.2994 0.3066 0.2608
0.2527 0.2089 0.2014 0.1956 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19574613
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405213.93726307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45111545
PAW double counting = 61562.20570629 -59939.51922118
entropy T*S EENTRO = -0.02509009
eigenvalues EBANDS = -2313.68240995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33613667 eV
energy without entropy = -413.31104658 energy(sigma->0) = -413.32777331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14966
total energy-change (2. order) :-0.7942407E+00 (-0.3092066E-01)
number of electron 674.0000011 magnetization 10.2101030
augmentation part 200.1043266 magnetization 6.4710629
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.075666 electrons x Angstroem
Tr[quadrupol] -14321.460630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -2.886120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57335E+00 rms(broyden)= 0.57333E+00
rms(prec ) = 0.57943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
14.6840 2.3173 2.3173 2.1381 1.6390 1.6390 1.0155 1.0155 0.8777 0.8777
0.5955 0.5955 0.4875 0.4875 0.1065 0.4153 0.2995 0.2995 0.3309 0.2969
0.2549 0.2551 0.2089 0.2014 0.1938 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76605039
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405171.52953615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34471342
PAW double counting = 61509.79357763 -59887.44187396
entropy T*S EENTRO = -0.02123680
eigenvalues EBANDS = -2357.01735169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.13037741 eV
energy without entropy = -414.10914061 energy(sigma->0) = -414.12329847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14376
total energy-change (2. order) :-0.8641705E+00 (-0.2189265E-01)
number of electron 674.0000011 magnetization 5.0118084
augmentation part 200.1143295 magnetization 3.5032391
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.028509 electrons x Angstroem
Tr[quadrupol] -14320.594331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -0.917292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40994E+00 rms(broyden)= 0.40993E+00
rms(prec ) = 0.41379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
17.0873 2.3056 2.3056 2.1315 1.5858 1.5858 1.0850 1.0850 0.8237 0.8237
0.5793 0.5793 0.5403 0.5403 0.4421 0.1065 0.3358 0.2991 0.2991 0.2766
0.2766 0.2608 0.2450 0.2089 0.1670 0.2014 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73502213
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405133.58733425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19599138
PAW double counting = 61468.54519597 -59846.37078766
entropy T*S EENTRO = 0.01394595
eigenvalues EBANDS = -2396.50186116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99454788 eV
energy without entropy = -415.00849383 energy(sigma->0) = -414.99919653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12411
total energy-change (2. order) :-0.6253302E+00 (-0.8448889E-02)
number of electron 674.0000011 magnetization 4.8733225
augmentation part 200.1547521 magnetization 3.9977135
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.000617 electrons x Angstroem
Tr[quadrupol] -14319.983406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.012494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23339E+00 rms(broyden)= 0.23339E+00
rms(prec ) = 0.23797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
17.1007 2.3339 2.3339 2.1283 1.5835 1.5835 1.0896 1.0896 0.7997 0.7997
0.6065 0.6065 0.5166 0.5166 0.3300 0.3300 0.1065 0.3800 0.3280 0.2995
0.2995 0.2735 0.2535 0.2535 0.2089 0.2014 0.1670 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63984406
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405108.16269023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40069043
PAW double counting = 61448.74356065 -59826.71808630
entropy T*S EENTRO = 0.00798830
eigenvalues EBANDS = -2422.50646470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61987804 eV
energy without entropy = -415.62786635 energy(sigma->0) = -415.62254081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) :-0.8268878E-01 (-0.4489821E-03)
number of electron 674.0000011 magnetization 5.3231536
augmentation part 200.1588876 magnetization 4.5033483
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14319.904441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21939E+00 rms(broyden)= 0.21939E+00
rms(prec ) = 0.22380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
17.2066 2.4715 2.4715 2.0641 1.6240 1.6240 1.0818 1.0818 0.7006 0.7006
0.7587 0.7587 0.6368 0.6368 0.5248 0.5248 0.1065 0.3882 0.3368 0.2993
0.2993 0.2996 0.2607 0.2533 0.2369 0.2089 0.1670 0.2014 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64769580
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405104.43282106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30006691
PAW double counting = 61457.07438427 -59835.13253132
entropy T*S EENTRO = 0.00744702
eigenvalues EBANDS = -2426.14208818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70256682 eV
energy without entropy = -415.71001384 energy(sigma->0) = -415.70504916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10695
total energy-change (2. order) :-0.1782786E+00 (-0.6995975E-03)
number of electron 674.0000011 magnetization 4.2291664
augmentation part 200.1700723 magnetization 3.3575415
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.001350 electrons x Angstroem
Tr[quadrupol] -14319.652120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.015242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20780E+00 rms(broyden)= 0.20780E+00
rms(prec ) = 0.21525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
19.1347 2.4563 2.4563 1.9233 1.9233 1.6152 1.1745 1.1745 0.9494 0.9494
0.7059 0.7059 0.6120 0.6120 0.5455 0.5455 0.5320 0.1065 0.3505 0.2992
0.2992 0.3150 0.2733 0.2560 0.2509 0.2089 0.2014 0.1670 0.1929 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66757943
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405096.43812544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08385944
PAW double counting = 61489.49537527 -59867.83278213
entropy T*S EENTRO = 0.00765773
eigenvalues EBANDS = -2433.83968946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88084542 eV
energy without entropy = -415.88850315 energy(sigma->0) = -415.88339799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12469
total energy-change (2. order) :-0.3902522E+00 (-0.2485505E-02)
number of electron 674.0000011 magnetization 2.0247733
augmentation part 200.2127738 magnetization 1.4365725
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.021405 electrons x Angstroem
Tr[quadrupol] -14318.762457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.113938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14392E+00 rms(broyden)= 0.14392E+00
rms(prec ) = 0.14986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
21.0600 2.2248 2.2248 2.2432 2.2432 1.3830 1.3830 1.3743 0.9656 0.9656
0.6734 0.6734 0.6583 0.6583 0.6225 0.5129 0.5129 0.1065 0.3936 0.2993
0.2993 0.3380 0.3156 0.2677 0.2534 0.2492 0.2089 0.2014 0.1934 0.1670
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76626200
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405066.34702582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49488218
PAW double counting = 61547.96160534 -59926.97204955
entropy T*S EENTRO = 0.00442554
eigenvalues EBANDS = -2463.15447706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27109761 eV
energy without entropy = -416.27552315 energy(sigma->0) = -416.27257279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12578
total energy-change (2. order) :-0.2192422E+00 (-0.2511124E-02)
number of electron 674.0000011 magnetization 1.1766826
augmentation part 200.2549095 magnetization 1.0689055
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.068510 electrons x Angstroem
Tr[quadrupol] -14318.116872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 2.817588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10219E+00 rms(broyden)= 0.10219E+00
rms(prec ) = 0.10612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
21.4150 2.1827 2.1827 2.3167 2.3167 1.4160 1.4160 1.3776 1.0104 1.0104
0.7004 0.7004 0.6744 0.6744 0.6038 0.6038 0.4898 0.4898 0.1065 0.3549
0.2992 0.2992 0.3226 0.2947 0.2601 0.2538 0.2475 0.2089 0.2014 0.1934
0.1670 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46978867
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405038.43508673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08847626
PAW double counting = 61565.35225062 -59944.68611938
entropy T*S EENTRO = 0.00078051
eigenvalues EBANDS = -2493.25570953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49033983 eV
energy without entropy = -416.49112034 energy(sigma->0) = -416.49060000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11220
total energy-change (2. order) :-0.1168623E+00 (-0.9553867E-03)
number of electron 674.0000011 magnetization 1.0421242
augmentation part 200.2600025 magnetization 1.1259300
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.090665 electrons x Angstroem
Tr[quadrupol] -14317.766196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction 5.351799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92378E-01 rms(broyden)= 0.92376E-01
rms(prec ) = 0.94549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
21.8013 2.3355 2.3355 2.1106 2.1106 1.4698 1.4698 1.4591 1.0020 1.0020
0.7376 0.7376 0.7157 0.7157 0.6262 0.6262 0.5512 0.5512 0.4318 0.1065
0.3492 0.2992 0.2992 0.3221 0.2954 0.2628 0.2527 0.2477 0.2089 0.2014
0.1934 0.1670 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.00389657
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405024.35336779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91926231
PAW double counting = 61565.60772393 -59944.87340984
entropy T*S EENTRO = 0.00074578
eigenvalues EBANDS = -2509.88733279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60720208 eV
energy without entropy = -416.60794787 energy(sigma->0) = -416.60745068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11418
total energy-change (2. order) :-0.8792416E-01 (-0.1135049E-02)
number of electron 674.0000011 magnetization 0.5441924
augmentation part 200.2536785 magnetization 0.6576668
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.089880 electrons x Angstroem
Tr[quadrupol] -14317.326993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 5.841839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82846E-01 rms(broyden)= 0.82845E-01
rms(prec ) = 0.87058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
22.8329 2.5063 2.5063 2.0322 2.0322 1.8970 1.3594 1.3594 1.1004 0.9328
0.9328 0.7140 0.7140 0.6828 0.6828 0.6383 0.6383 0.5334 0.5334 0.1065
0.3595 0.2992 0.2992 0.3305 0.3063 0.2702 0.2543 0.2517 0.2441 0.2089
0.2014 0.1934 0.1670 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.49394066
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405012.15160168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82851276
PAW double counting = 61563.17250430 -59942.20114020
entropy T*S EENTRO = -0.00038378
eigenvalues EBANDS = -2522.81223804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69512624 eV
energy without entropy = -416.69474246 energy(sigma->0) = -416.69499831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11271
total energy-change (2. order) :-0.8699155E-01 (-0.8792693E-03)
number of electron 674.0000011 magnetization 0.2744870
augmentation part 200.2448555 magnetization 0.4608574
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.090033 electrons x Angstroem
Tr[quadrupol] -14316.977550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 5.851781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72753E-01 rms(broyden)= 0.72752E-01
rms(prec ) = 0.76127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
23.2409 2.5927 2.5927 2.0496 2.0496 2.0910 1.3047 1.3047 1.1889 0.9697
0.9697 0.7065 0.7065 0.7072 0.7072 0.6529 0.6529 0.5179 0.5179 0.1065
0.3883 0.3468 0.2992 0.2992 0.3180 0.2916 0.2595 0.2553 0.2484 0.2089
0.2014 0.2189 0.1935 0.1670 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.50388124
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -405002.31725347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75164270
PAW double counting = 61545.63281081 -59924.33088377
entropy T*S EENTRO = 0.00045982
eigenvalues EBANDS = -2532.99805487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78211779 eV
energy without entropy = -416.78257761 energy(sigma->0) = -416.78227106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.8767309E-01 (-0.4788371E-03)
number of electron 674.0000011 magnetization 0.1517057
augmentation part 200.2411356 magnetization 0.3691915
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.093576 electrons x Angstroem
Tr[quadrupol] -14316.752851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction 6.082049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66923E-01 rms(broyden)= 0.66922E-01
rms(prec ) = 0.70178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
23.5168 2.5835 2.5835 2.4707 2.0750 2.0750 1.3005 1.3005 1.3097 1.0029
1.0029 0.7549 0.7549 0.7077 0.7077 0.6780 0.6780 0.5175 0.5175 0.5338
0.1065 0.3585 0.2993 0.2993 0.3319 0.3092 0.2733 0.2544 0.2544 0.2453
0.2089 0.2014 0.1934 0.1670 0.1716 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73413024
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404995.39231299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66254449
PAW double counting = 61536.06132923 -59914.58326149
entropy T*S EENTRO = 0.00049435
eigenvalues EBANDS = -2540.32799447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86979088 eV
energy without entropy = -416.87028523 energy(sigma->0) = -416.86995566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11521
total energy-change (2. order) :-0.7081197E-01 (-0.6592359E-03)
number of electron 674.0000011 magnetization 0.4515764
augmentation part 200.2361978 magnetization 0.6593776
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.092734 electrons x Angstroem
Tr[quadrupol] -14316.461396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 5.750606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60533E-01 rms(broyden)= 0.60532E-01
rms(prec ) = 0.65407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
23.6061 3.8778 2.0698 2.0698 2.1660 2.1660 1.6421 1.3500 1.3500 1.0033
1.0033 0.7758 0.7758 0.7694 0.7694 0.6511 0.6511 0.6438 0.5300 0.5300
0.1065 0.3862 0.3523 0.2992 0.2992 0.3199 0.3011 0.2660 0.2555 0.2508
0.2430 0.2089 0.2014 0.1934 0.1670 0.1718 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.40269191
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404987.08446332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58096652
PAW double counting = 61532.20810008 -59910.61755022
entropy T*S EENTRO = 0.00039017
eigenvalues EBANDS = -2548.40601774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94060285 eV
energy without entropy = -416.94099302 energy(sigma->0) = -416.94073291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12370
total energy-change (2. order) :-0.6651448E-01 (-0.1325832E-02)
number of electron 674.0000011 magnetization 0.1496129
augmentation part 200.2317771 magnetization 0.2478786
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.079530 electrons x Angstroem
Tr[quadrupol] -14316.030517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction 4.457241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45056E-01 rms(broyden)= 0.45055E-01
rms(prec ) = 0.46050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
23.8441 4.3880 2.0802 2.0802 2.0927 2.0927 1.8855 1.3889 1.3889 0.9812
0.9812 0.8140 0.8140 0.8057 0.8057 0.6581 0.6581 0.7043 0.5211 0.5211
0.5059 0.1065 0.3674 0.3498 0.2993 0.2993 0.3151 0.3018 0.2658 0.2537
0.2506 0.2421 0.2089 0.2014 0.1934 0.1670 0.1718 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.10939391
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404976.06892944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48959037
PAW double counting = 61540.44367389 -59918.86483370
entropy T*S EENTRO = -0.00052459
eigenvalues EBANDS = -2558.09076752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00711733 eV
energy without entropy = -417.00659274 energy(sigma->0) = -417.00694246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11653
total energy-change (2. order) :-0.7166733E-01 (-0.6306997E-03)
number of electron 674.0000011 magnetization 0.0252870
augmentation part 200.2365335 magnetization 0.1303716
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.068950 electrons x Angstroem
Tr[quadrupol] -14315.774883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 3.658550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29766E-01 rms(broyden)= 0.29765E-01
rms(prec ) = 0.30712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
23.8819 5.0221 2.3447 2.3447 2.0524 2.0524 1.9236 1.3580 1.3580 1.0271
1.0271 0.9434 0.9434 0.7390 0.7390 0.7453 0.6639 0.6639 0.5262 0.5262
0.5525 0.4850 0.1065 0.3653 0.3495 0.2993 0.2993 0.3148 0.2976 0.2647
0.2542 0.2501 0.2420 0.2089 0.2014 0.1934 0.1670 0.1718 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.31074855
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404968.65309395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39849178
PAW double counting = 61536.77185706 -59915.22853511
entropy T*S EENTRO = -0.00029565
eigenvalues EBANDS = -2564.65323710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07878466 eV
energy without entropy = -417.07848901 energy(sigma->0) = -417.07868611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12116
total energy-change (2. order) :-0.7129530E-01 (-0.8667957E-03)
number of electron 674.0000011 magnetization 0.1670422
augmentation part 200.2401539 magnetization 0.2413609
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.053362 electrons x Angstroem
Tr[quadrupol] -14315.522892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 2.672247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23412E-01 rms(broyden)= 0.23411E-01
rms(prec ) = 0.24416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
23.5563 7.2913 2.4255 2.4255 2.0482 2.0482 2.0525 1.3303 1.3303 1.2421
1.2421 0.9587 0.9587 0.7590 0.7590 0.7224 0.6554 0.6554 0.6169 0.6169
0.5261 0.5261 0.1065 0.3786 0.3581 0.2993 0.2993 0.3199 0.3074 0.2932
0.2649 0.2538 0.2500 0.2418 0.2089 0.2014 0.1934 0.1670 0.1718 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32450181
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404961.96124718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32451115
PAW double counting = 61533.85092510 -59912.30598880
entropy T*S EENTRO = 0.00004600
eigenvalues EBANDS = -2570.35810779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15007996 eV
energy without entropy = -417.15012596 energy(sigma->0) = -417.15009530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12063
total energy-change (2. order) :-0.6620100E-01 (-0.7105776E-03)
number of electron 674.0000011 magnetization 0.1299073
augmentation part 200.2384270 magnetization 0.1362766
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.035811 electrons x Angstroem
Tr[quadrupol] -14315.319236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.579620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22676E-01 rms(broyden)= 0.22675E-01
rms(prec ) = 0.24074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
23.4258 8.9643 2.3642 2.3642 2.2430 2.0505 2.0505 1.3323 1.3323 1.2781
1.2781 0.9667 0.9667 0.7870 0.7870 0.6508 0.6508 0.6692 0.6692 0.6591
0.5245 0.5245 0.4405 0.1065 0.3665 0.3486 0.2993 0.2993 0.3157 0.3025
0.2783 0.2625 0.2543 0.2499 0.2418 0.2089 0.2014 0.1934 0.1670 0.1718
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23191997
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404957.39813863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26558588
PAW double counting = 61538.49318519 -59916.96202790
entropy T*S EENTRO = -0.00014885
eigenvalues EBANDS = -2573.82193638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21628097 eV
energy without entropy = -417.21613211 energy(sigma->0) = -417.21623135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10979
total energy-change (2. order) :-0.6458535E-01 (-0.1649212E-03)
number of electron 674.0000011 magnetization 0.0086756
augmentation part 200.2378075 magnetization 0.0066066
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.028444 electrons x Angstroem
Tr[quadrupol] -14315.239011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.169785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15667E-01 rms(broyden)= 0.15667E-01
rms(prec ) = 0.16483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
23.5288 10.3351 2.5017 2.5017 2.4254 2.0464 2.0464 1.3314 1.3314 1.3457
0.9352 0.9352 0.9942 0.9364 0.9364 0.7542 0.7542 0.6632 0.6632 0.6350
0.5785 0.5213 0.5213 0.1065 0.3820 0.3602 0.2993 0.2993 0.3278 0.3164
0.2947 0.2660 0.2548 0.2532 0.2494 0.2418 0.2089 0.2014 0.1934 0.1670
0.1718 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82209935
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404955.41725187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20038060
PAW double counting = 61540.79155830 -59919.29238295
entropy T*S EENTRO = -0.00004584
eigenvalues EBANDS = -2575.36050366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28086632 eV
energy without entropy = -417.28082048 energy(sigma->0) = -417.28085104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10958
total energy-change (2. order) :-0.7021557E-01 (-0.9457065E-04)
number of electron 674.0000011 magnetization -0.0333188
augmentation part 200.2426131 magnetization -0.0209108
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.021956 electrons x Angstroem
Tr[quadrupol] -14315.195963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.837463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85257E-02 rms(broyden)= 0.85249E-02
rms(prec ) = 0.91714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
23.5826 11.2221 2.5817 2.5817 2.4964 2.0468 2.0468 1.4987 1.3370 1.3370
1.0833 1.0833 0.9435 0.9435 0.8088 0.7539 0.7539 0.6598 0.6598 0.6414
0.6414 0.5228 0.5228 0.4723 0.1065 0.3777 0.3582 0.2993 0.2993 0.3236
0.3088 0.2955 0.2654 0.2544 0.2503 0.2421 0.2447 0.2089 0.2014 0.1934
0.1670 0.1718 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48978703
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404954.00614079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11886911
PAW double counting = 61544.05406229 -59922.65269161
entropy T*S EENTRO = -0.00017997
eigenvalues EBANDS = -2576.33006769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35108189 eV
energy without entropy = -417.35090192 energy(sigma->0) = -417.35102190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10509
total energy-change (2. order) :-0.2242636E-01 (-0.2971112E-04)
number of electron 674.0000011 magnetization 0.0101594
augmentation part 200.2437476 magnetization 0.0267295
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.015379 electrons x Angstroem
Tr[quadrupol] -14315.188151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.540730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89064E-02 rms(broyden)= 0.89061E-02
rms(prec ) = 0.10049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
23.4915 11.7386 2.5701 2.5701 2.5473 2.0499 2.0499 1.6301 1.3416 1.3416
1.1593 1.1593 0.9530 0.9530 0.7774 0.7774 0.6546 0.6546 0.7209 0.7097
0.7097 0.5594 0.5236 0.5236 0.1065 0.3862 0.3649 0.3470 0.2993 0.2993
0.3151 0.3059 0.2912 0.2654 0.2541 0.2505 0.2424 0.2424 0.2089 0.2014
0.1934 0.1670 0.1718 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19306121
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404953.95803665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09442713
PAW double counting = 61544.93404477 -59923.55830211
entropy T*S EENTRO = -0.00021534
eigenvalues EBANDS = -2576.05376701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37350825 eV
energy without entropy = -417.37329291 energy(sigma->0) = -417.37343647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9774
total energy-change (2. order) :-0.4588415E-02 (-0.1201362E-04)
number of electron 674.0000011 magnetization 0.0183426
augmentation part 200.2427605 magnetization 0.0231924
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.009534 electrons x Angstroem
Tr[quadrupol] -14315.208956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.335216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63016E-02 rms(broyden)= 0.63015E-02
rms(prec ) = 0.75409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
23.2626 12.0159 2.6167 2.6167 1.8496 1.8496 2.0205 1.3441 1.3441 1.0618
1.0618 0.7082 0.7082 0.6739 0.6739 0.7442 0.6955 0.5578 0.5578 0.5352
0.4622 0.3884 0.1497 0.3607 0.3516 0.1655 0.1676 0.1716 0.3271 0.3103
0.3013 0.1938 0.2015 0.2105 0.2835 0.2652 0.2540 0.2502 0.2420 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98755076
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404955.01742183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09658957
PAW double counting = 61544.84709498 -59923.45729134
entropy T*S EENTRO = -0.00021148
eigenvalues EBANDS = -2574.80968708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37809667 eV
energy without entropy = -417.37788519 energy(sigma->0) = -417.37802617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8446
total energy-change (2. order) :-0.1069229E-02 (-0.4927146E-05)
number of electron 674.0000011 magnetization -0.0133239
augmentation part 200.2405534 magnetization -0.0124638
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.005415 electrons x Angstroem
Tr[quadrupol] -14315.232208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.174215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47055E-02 rms(broyden)= 0.47053E-02
rms(prec ) = 0.63757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
23.3709 12.0657 2.6095 2.6095 1.8119 1.8119 2.2494 1.3616 1.3616 1.3582
0.8592 0.8592 0.7075 0.7075 0.7591 0.6676 0.6676 0.5443 0.5443 0.5344
0.5344 0.4354 0.1458 0.3742 0.3504 0.3601 0.1656 0.1675 0.1716 0.3168
0.3168 0.2968 0.1939 0.2015 0.2105 0.2779 0.2642 0.2540 0.2503 0.2411
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82655220
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404956.10083334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10426739
PAW double counting = 61543.41087979 -59921.99090399
entropy T*S EENTRO = -0.00021419
eigenvalues EBANDS = -2573.60419351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37916589 eV
energy without entropy = -417.37895171 energy(sigma->0) = -417.37909450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7309
total energy-change (2. order) :-0.1677057E-02 (-0.2296011E-05)
number of electron 674.0000011 magnetization -0.0313496
augmentation part 200.2405727 magnetization -0.0258198
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.003453 electrons x Angstroem
Tr[quadrupol] -14315.248208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.111103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31483E-02 rms(broyden)= 0.31481E-02
rms(prec ) = 0.37223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
23.4268 12.0665 2.6584 2.6584 2.4611 1.8332 1.8332 1.3790 1.3790 1.3682
0.9859 0.9859 0.6693 0.6693 0.7082 0.7082 0.7666 0.6013 0.6013 0.5569
0.5569 0.4464 0.1434 0.3715 0.3715 0.3480 0.3480 0.1656 0.1674 0.1717
0.3158 0.3158 0.1938 0.2015 0.2098 0.2954 0.2755 0.2641 0.2540 0.2501
0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76344031
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404956.72650668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10477526
PAW double counting = 61542.78198397 -59921.36037662
entropy T*S EENTRO = -0.00019467
eigenvalues EBANDS = -2572.91924428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38084295 eV
energy without entropy = -417.38064828 energy(sigma->0) = -417.38077806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7009
total energy-change (2. order) :-0.1019317E-02 (-0.1433628E-05)
number of electron 674.0000011 magnetization -0.0247069
augmentation part 200.2409243 magnetization -0.0153373
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.000770 electrons x Angstroem
Tr[quadrupol] -14315.261917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.022482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32666E-02 rms(broyden)= 0.32665E-02
rms(prec ) = 0.36261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
23.4049 12.0953 2.6734 2.6734 2.5655 1.8501 1.8501 1.3618 1.3618 1.2685
1.2685 0.9464 0.6683 0.6683 0.7159 0.7159 0.7238 0.7099 0.5921 0.5575
0.5575 0.4432 0.4432 0.1442 0.3928 0.3620 0.3545 0.1656 0.1675 0.1717
0.3194 0.3152 0.3116 0.1938 0.2015 0.2099 0.2942 0.2729 0.2641 0.2542
0.2501 0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67481969
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404957.29529073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10540517
PAW double counting = 61542.33861342 -59920.91791656
entropy T*S EENTRO = -0.00018488
eigenvalues EBANDS = -2572.26258813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38186227 eV
energy without entropy = -417.38167738 energy(sigma->0) = -417.38180064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6535
total energy-change (2. order) :-0.4985868E-03 (-0.6716482E-06)
number of electron 674.0000011 magnetization -0.0063966
augmentation part 200.2408759 magnetization 0.0021228
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.001146 electrons x Angstroem
Tr[quadrupol] -14315.271191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.030037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26538E-02 rms(broyden)= 0.26536E-02
rms(prec ) = 0.30629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
23.3376 12.1594 3.0654 2.6297 2.6297 1.8316 1.8316 1.6502 1.3380 1.3380
1.4223 0.8804 0.8804 0.6979 0.6979 0.8032 0.7064 0.7064 0.5885 0.5885
0.5565 0.5565 0.4573 0.1442 0.3889 0.3656 0.3572 0.3454 0.1656 0.1675
0.1716 0.3168 0.3168 0.1938 0.2015 0.2096 0.2971 0.2833 0.2686 0.2634
0.2541 0.2501 0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62230061
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404957.72220093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10655228
PAW double counting = 61542.18814341 -59920.76719589
entropy T*S EENTRO = -0.00018482
eigenvalues EBANDS = -2571.78505528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38236086 eV
energy without entropy = -417.38217604 energy(sigma->0) = -417.38229925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6813
total energy-change (2. order) :-0.6836351E-03 (-0.9758825E-06)
number of electron 674.0000011 magnetization -0.0070596
augmentation part 200.2405199 magnetization -0.0022493
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.003570 electrons x Angstroem
Tr[quadrupol] -14315.285634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.072269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16010E-02 rms(broyden)= 0.16007E-02
rms(prec ) = 0.18912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
17.2995 12.1935 3.3258 2.4978 2.3640 1.9996 1.5330 1.5330 1.1581 1.1581
0.7038 0.7038 0.9055 0.8316 0.6504 0.6504 0.6830 0.5338 0.4762 0.4762
0.4361 0.3997 0.3432 0.3432 0.1533 0.1673 0.1655 0.1717 0.1935 0.2011
0.3293 0.3198 0.2965 0.2792 0.2704 0.2566 0.2566 0.2506 0.2413 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58006804
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404958.39285172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10881539
PAW double counting = 61542.01841916 -59920.59634649
entropy T*S EENTRO = -0.00018744
eigenvalues EBANDS = -2571.07624118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38304449 eV
energy without entropy = -417.38285705 energy(sigma->0) = -417.38298201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6492
total energy-change (2. order) :-0.5033183E-03 (-0.5564369E-06)
number of electron 674.0000011 magnetization -0.0078302
augmentation part 200.2401424 magnetization -0.0033806
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.006838 electrons x Angstroem
Tr[quadrupol] -14315.277734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.403637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22100E-02 rms(broyden)= 0.22098E-02
rms(prec ) = 0.30991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
17.8070 12.1796 3.8907 2.4904 2.4904 1.5251 1.5251 1.9853 1.7140 0.9476
0.9476 0.8969 0.7027 0.7027 0.6624 0.6624 0.6463 0.6463 0.4959 0.4719
0.4719 0.1278 0.3974 0.3748 0.3443 0.3443 0.1672 0.1656 0.1718 0.1934
0.2011 0.3261 0.3179 0.2964 0.2793 0.2698 0.2563 0.2499 0.2499 0.2415
0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24869887
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404958.81351310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11016071
PAW double counting = 61541.67401095 -59920.24955321
entropy T*S EENTRO = -0.00018757
eigenvalues EBANDS = -2570.32844421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38354781 eV
energy without entropy = -417.38336024 energy(sigma->0) = -417.38348529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5719
total energy-change (2. order) :-0.5233362E-03 (-0.5286599E-06)
number of electron 674.0000011 magnetization -0.0048151
augmentation part 200.2401030 magnetization -0.0008896
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.009464 electrons x Angstroem
Tr[quadrupol] -14315.275715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.699835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16691E-02 rms(broyden)= 0.16688E-02
rms(prec ) = 0.23724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
17.8113 12.2180 4.1031 2.5932 2.4290 1.5423 1.5423 2.0744 1.8469 1.0100
1.0100 0.8947 0.7051 0.7051 0.6611 0.6611 0.6568 0.6568 0.5578 0.4708
0.4708 0.1303 0.3964 0.3763 0.1672 0.1655 0.1718 0.3575 0.3338 0.3338
0.1936 0.2014 0.3224 0.3195 0.2956 0.2794 0.2693 0.2556 0.2495 0.2495
0.2366 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95250027
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.13078813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11088935
PAW double counting = 61541.48840493 -59920.06467705
entropy T*S EENTRO = -0.00017831
eigenvalues EBANDS = -2569.71550196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38407114 eV
energy without entropy = -417.38389284 energy(sigma->0) = -417.38401171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5152
total energy-change (2. order) :-0.1805100E-03 (-0.2232637E-06)
number of electron 674.0000011 magnetization -0.0083826
augmentation part 200.2400654 magnetization -0.0052838
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.009705 electrons x Angstroem
Tr[quadrupol] -14315.276753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.746629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60965E-03 rms(broyden)= 0.60886E-03
rms(prec ) = 0.65757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
18.4073 12.2193 4.6170 2.5747 2.3206 2.2067 1.5434 1.5434 1.7975 1.0445
1.0445 0.7550 0.7550 0.8896 0.8222 0.6665 0.6665 0.4780 0.4780 0.5631
0.5272 0.5272 0.0771 0.3978 0.3764 0.3529 0.3529 0.3240 0.3159 0.1656
0.1670 0.1719 0.2014 0.1938 0.2154 0.2965 0.2832 0.2708 0.2641 0.2418
0.2461 0.2525 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90570588
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.24615203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11115774
PAW double counting = 61541.49496971 -59920.07181507
entropy T*S EENTRO = -0.00017457
eigenvalues EBANDS = -2569.55322307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38425165 eV
energy without entropy = -417.38407709 energy(sigma->0) = -417.38419347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6000
total energy-change (2. order) :-0.2117165E-03 (-0.2743553E-06)
number of electron 674.0000011 magnetization -0.0126172
augmentation part 200.2400022 magnetization -0.0094374
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.009677 electrons x Angstroem
Tr[quadrupol] -14315.282492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.715608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13160E-02 rms(broyden)= 0.13156E-02
rms(prec ) = 0.18290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
18.3697 12.1895 4.6103 2.5858 2.3297 2.1973 1.6043 1.6043 1.7977 0.9883
0.9883 0.7664 0.7664 0.9157 0.8654 0.5787 0.5787 0.6738 0.6738 0.5681
0.5379 0.5379 0.0574 0.3984 0.3883 0.3797 0.3402 0.3402 0.3235 0.3156
0.1656 0.1671 0.1718 0.2005 0.1937 0.2126 0.2965 0.2806 0.2672 0.2625
0.2418 0.2461 0.2489 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93672707
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.46904489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11177542
PAW double counting = 61541.32822154 -59919.90521672
entropy T*S EENTRO = -0.00016664
eigenvalues EBANDS = -2569.36203891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38446337 eV
energy without entropy = -417.38429673 energy(sigma->0) = -417.38440782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) :-0.5319803E-04 (-0.3952836E-07)
number of electron 674.0000011 magnetization -0.0076122
augmentation part 200.2400093 magnetization -0.0035013
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.009749 electrons x Angstroem
Tr[quadrupol] -14315.281393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.720914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98160E-03 rms(broyden)= 0.98119E-03
rms(prec ) = 0.12155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
11.8833 8.1946 2.1400 2.1400 3.0774 2.7784 2.3811 2.2091 1.4379 1.1911
0.7412 0.7412 0.8489 0.7896 0.7896 0.0501 0.6347 0.5534 0.5534 0.5321
0.5321 0.5315 0.4020 0.3695 0.1666 0.1654 0.1719 0.1932 0.2091 0.3368
0.3205 0.3205 0.3048 0.2947 0.2725 0.2660 0.2416 0.2452 0.2521 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93142121
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.48595738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11171159
PAW double counting = 61541.28332633 -59919.86034866
entropy T*S EENTRO = -0.00017010
eigenvalues EBANDS = -2569.33977932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38451657 eV
energy without entropy = -417.38434647 energy(sigma->0) = -417.38445987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3836
total energy-change (2. order) :-0.1042262E-03 (-0.1169941E-06)
number of electron 674.0000011 magnetization -0.0072247
augmentation part 200.2399679 magnetization -0.0042543
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.009881 electrons x Angstroem
Tr[quadrupol] -14315.281787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.701192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68347E-03 rms(broyden)= 0.68287E-03
rms(prec ) = 0.83563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
11.9886 8.9079 2.1518 2.1518 3.0673 2.7559 2.4503 2.2748 1.4311 1.3762
0.7372 0.7372 0.8498 0.7998 0.7998 0.0516 0.6493 0.5592 0.5592 0.5469
0.5469 0.5367 0.4074 0.3902 0.1667 0.1654 0.1719 0.1932 0.2092 0.3423
0.3329 0.3198 0.2964 0.3036 0.3036 0.2730 0.2662 0.2410 0.2448 0.2504
0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95114287
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.57265141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11201728
PAW double counting = 61541.32745152 -59919.90503130
entropy T*S EENTRO = -0.00016806
eigenvalues EBANDS = -2569.27266144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38462080 eV
energy without entropy = -417.38445273 energy(sigma->0) = -417.38456478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2873
total energy-change (2. order) :-0.7558124E-04 (-0.2651222E-07)
number of electron 674.0000011 magnetization -0.0066815
augmentation part 200.2399718 magnetization -0.0040019
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.009672 electrons x Angstroem
Tr[quadrupol] -14315.281736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.657465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75053E-03 rms(broyden)= 0.74998E-03
rms(prec ) = 0.98674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
12.1111 9.5412 3.2801 2.1937 2.1937 2.6130 2.6130 2.2814 1.4938 1.4348
0.7434 0.7434 0.8274 0.8274 0.8506 0.0514 0.6851 0.5705 0.5705 0.6033
0.5246 0.5246 0.4777 0.3986 0.1666 0.1654 0.1720 0.1932 0.3574 0.2094
0.3382 0.3202 0.3202 0.3055 0.2988 0.2884 0.2733 0.2661 0.2409 0.2446
0.2506 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99487041
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.58721330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11198980
PAW double counting = 61541.32879027 -59919.90656269
entropy T*S EENTRO = -0.00016738
eigenvalues EBANDS = -2569.30168324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38469638 eV
energy without entropy = -417.38452900 energy(sigma->0) = -417.38464058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3002
total energy-change (2. order) :-0.9956108E-04 (-0.2563929E-07)
number of electron 674.0000011 magnetization -0.0052663
augmentation part 200.2399982 magnetization -0.0029681
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.009364 electrons x Angstroem
Tr[quadrupol] -14315.279281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.608595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53244E-03 rms(broyden)= 0.53167E-03
rms(prec ) = 0.66832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
12.1322 9.6667 3.2535 2.2205 2.2205 2.7849 2.7849 2.3315 1.9607 1.4260
1.1278 0.7637 0.7637 0.8520 0.7117 0.7117 0.0512 0.6499 0.5455 0.5455
0.5910 0.5404 0.5404 0.4787 0.3975 0.3555 0.1665 0.1654 0.1719 0.3360
0.1932 0.2043 0.3193 0.3045 0.2957 0.3102 0.2280 0.2740 0.2659 0.2416
0.2538 0.2492 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04374013
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.55899736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11178111
PAW double counting = 61541.35050014 -59919.92843723
entropy T*S EENTRO = -0.00016911
eigenvalues EBANDS = -2569.37849337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38479594 eV
energy without entropy = -417.38462683 energy(sigma->0) = -417.38473957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4058
total energy-change (2. order) :-0.1284226E-03 (-0.8053400E-07)
number of electron 674.0000011 magnetization -0.0036558
augmentation part 200.2399591 magnetization -0.0019282
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.009197 electrons x Angstroem
Tr[quadrupol] -14315.276660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.570330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34606E-03 rms(broyden)= 0.34486E-03
rms(prec ) = 0.36263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
12.1518 9.7159 2.2025 2.2025 3.2421 3.0593 2.8008 2.3474 2.0161 1.4026
1.2263 0.7575 0.7575 0.8475 0.7224 0.7224 0.0440 0.6172 0.6172 0.6603
0.6008 0.5293 0.5293 0.4947 0.3975 0.3551 0.1664 0.1654 0.1719 0.1931
0.2018 0.2165 0.3360 0.3374 0.3091 0.3091 0.2985 0.2985 0.2753 0.2660
0.2538 0.2419 0.2493 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08200562
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.57154807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11175299
PAW double counting = 61541.37049829 -59919.94833274
entropy T*S EENTRO = -0.00017096
eigenvalues EBANDS = -2569.40440924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38492436 eV
energy without entropy = -417.38475340 energy(sigma->0) = -417.38486737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3041
total energy-change (2. order) :-0.6051046E-04 (-0.2482661E-07)
number of electron 674.0000011 magnetization -0.0017029
augmentation part 200.2399537 magnetization -0.0004576
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.009034 electrons x Angstroem
Tr[quadrupol] -14315.275943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.533252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23865E-03 rms(broyden)= 0.23693E-03
rms(prec ) = 0.25607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
12.1934 3.8407 3.2018 3.2018 2.2432 2.2432 2.0211 1.2071 1.2071 1.1941
0.9364 0.9364 0.7177 0.7177 0.7649 0.0249 0.6813 0.6033 0.6033 0.5585
0.5585 0.4520 0.4520 0.3929 0.3617 0.1649 0.1718 0.1933 0.1952 0.3268
0.3174 0.2100 0.3002 0.2831 0.2780 0.2713 0.2414 0.2542 0.2511 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11908371
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.57081253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11171400
PAW double counting = 61541.40064517 -59919.97848511
entropy T*S EENTRO = -0.00017238
eigenvalues EBANDS = -2569.44223749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38498487 eV
energy without entropy = -417.38481249 energy(sigma->0) = -417.38492741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2884
total energy-change (2. order) :-0.4348053E-04 (-0.2265938E-07)
number of electron 674.0000011 magnetization -0.0026828
augmentation part 200.2399380 magnetization -0.0019704
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.008856 electrons x Angstroem
Tr[quadrupol] -14315.276162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.496318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19546E-03 rms(broyden)= 0.19336E-03
rms(prec ) = 0.25019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
12.2213 4.7849 3.2021 3.2021 2.3073 2.3073 2.0319 1.3695 1.1869 1.1869
0.9286 0.9286 0.7012 0.7012 0.7874 0.7874 0.0241 0.6196 0.6196 0.5701
0.5701 0.4882 0.4882 0.3941 0.3621 0.3621 0.1648 0.1718 0.1842 0.1923
0.2067 0.3251 0.3182 0.3015 0.2843 0.2737 0.2676 0.2415 0.2541 0.2468
0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15601734
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.57964929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11173098
PAW double counting = 61541.42138080 -59919.99904351
entropy T*S EENTRO = -0.00017259
eigenvalues EBANDS = -2569.47057183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38502835 eV
energy without entropy = -417.38485576 energy(sigma->0) = -417.38497082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3142
total energy-change (2. order) :-0.5338544E-04 (-0.3375279E-07)
number of electron 674.0000011 magnetization -0.0031919
augmentation part 200.2399490 magnetization -0.0023687
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.008684 electrons x Angstroem
Tr[quadrupol] -14315.276578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.434895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18109E-03 rms(broyden)= 0.17883E-03
rms(prec ) = 0.19610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
12.2386 6.2559 3.1514 3.1514 2.3995 2.3995 2.1559 1.6064 1.0449 1.0449
1.1138 1.1138 0.9802 0.6960 0.6960 0.7932 0.0241 0.6275 0.6275 0.5642
0.5642 0.4966 0.4966 0.3930 0.3583 0.3651 0.1648 0.1827 0.1719 0.1923
0.2025 0.3326 0.3189 0.3043 0.2965 0.2817 0.2735 0.2358 0.2548 0.2548
0.2444 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21744045
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.56056550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11159098
PAW double counting = 61541.41244554 -59919.99005922
entropy T*S EENTRO = -0.00017270
eigenvalues EBANDS = -2569.55104105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38508174 eV
energy without entropy = -417.38490904 energy(sigma->0) = -417.38502417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.4354245E-04 (-0.4957420E-07)
number of electron 674.0000011 magnetization -0.0018823
augmentation part 200.2399541 magnetization -0.0010522
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.008464 electrons x Angstroem
Tr[quadrupol] -14315.286242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.196568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17689E-03 rms(broyden)= 0.17457E-03
rms(prec ) = 0.19090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
12.2841 7.7333 3.1001 3.1001 2.2828 2.2828 2.1591 1.7428 1.2561 1.2561
1.0988 1.0604 1.0604 0.6957 0.6957 0.7961 0.0245 0.6403 0.6403 0.5884
0.5884 0.5889 0.4519 0.4519 0.3936 0.3733 0.3668 0.1647 0.1716 0.1786
0.1915 0.1944 0.3263 0.3184 0.3014 0.2854 0.2307 0.2732 0.2447 0.2447
0.2528 0.2590 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45576759
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.54694778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11149191
PAW double counting = 61541.40876192 -59919.98630760
entropy T*S EENTRO = -0.00017304
eigenvalues EBANDS = -2569.80299805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38512528 eV
energy without entropy = -417.38495224 energy(sigma->0) = -417.38506760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3215
total energy-change (2. order) :-0.2144414E-04 (-0.3234146E-07)
number of electron 674.0000011 magnetization -0.0012717
augmentation part 200.2399389 magnetization -0.0007866
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.008592 electrons x Angstroem
Tr[quadrupol] -14315.287751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.148281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19603E-03 rms(broyden)= 0.19393E-03
rms(prec ) = 0.27454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
12.2981 8.3956 3.1444 3.1444 2.0548 2.0548 2.2050 2.1439 1.2579 1.2579
1.1373 1.0666 1.0666 0.8442 0.6904 0.6904 0.6898 0.6898 0.0256 0.6030
0.6030 0.5864 0.5067 0.4276 0.4276 0.3920 0.3592 0.1648 0.1716 0.1767
0.1882 0.1944 0.3374 0.3279 0.3181 0.3014 0.2861 0.2289 0.2732 0.2447
0.2447 0.2529 0.2582 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50405456
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.53836480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11145513
PAW double counting = 61541.41565723 -59919.99308070
entropy T*S EENTRO = -0.00017439
eigenvalues EBANDS = -2569.85997352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38514672 eV
energy without entropy = -417.38497234 energy(sigma->0) = -417.38508859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2357
total energy-change (2. order) :-0.6592258E-05 (-0.6536414E-08)
number of electron 674.0000011 magnetization -0.0012717
augmentation part 200.2399389 magnetization -0.0007866
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.008591 electrons x Angstroem
Tr[quadrupol] -14315.289002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.122633 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52970293
Ewald energy TEWEN = 355080.02464644
-Hartree energ DENC = -404959.54233315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11147366
PAW double counting = 61541.41705902 -59919.99448820
entropy T*S EENTRO = -0.00017383
eigenvalues EBANDS = -2569.88167350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38515332 eV
energy without entropy = -417.38497948 energy(sigma->0) = -417.38509537
--------------------------------------------------------------------------------------------------------
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 -73.9101 2 -73.9007 3 -73.9072 4 -73.9118 5 -73.9051
6 -73.8980 7 -73.9016 8 -73.8992 9 -73.9182 10 -73.9014
11 -73.9120 12 -73.8968 13 -73.9117 14 -73.9167 15 -73.9131
16 -73.9068 17 -74.4294 18 -74.4346 19 -74.4147 20 -74.4205
21 -74.4245 22 -74.4239 23 -74.4114 24 -74.4343 25 -74.4168
26 -74.4192 27 -74.4257 28 -74.4228 29 -74.4327 30 -74.4352
31 -74.4321 32 -74.4213 33 -74.4290 34 -74.4166 35 -74.4447
36 -74.4286 37 -74.4270 38 -74.4188 39 -74.4212 40 -74.4319
41 -74.4130 42 -74.4116 43 -74.4187 44 -74.4093 45 -74.4071
46 -74.4231 47 -74.4715 48 -74.4153 49 -73.8865 50 -73.9145
51 -73.9404 52 -73.9310 53 -74.0915 54 -73.8766 55 -73.9120
56 -73.9258 57 -73.9257 58 -73.9040 59 -73.9226 60 -73.9017
61 -73.9231 62 -73.9217 63 -73.8890 64 -73.9259 65 -40.4502
66 -40.3045 67 -39.6915 68 -40.5303 69 -76.6981 70 -76.8236
71 -76.7328 72 -75.7480 73 -95.0356
E-fermi : -0.2570 XC(G=0): -5.1178 alpha+bet : -5.3840
Fermi energy: -0.2569547934
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2845 1.00000
2 -21.2929 1.00000
3 -20.8314 1.00000
4 -20.5037 1.00000
5 -12.7152 1.00000
6 -9.9866 1.00000
7 -9.8543 1.00000
8 -9.1591 1.00000
9 -8.5027 1.00000
10 -8.0258 1.00000
11 -8.0189 1.00000
12 -8.0163 1.00000
13 -8.0146 1.00000
14 -8.0109 1.00000
15 -8.0079 1.00000
16 -7.4523 1.00000
17 -7.3387 1.00000
18 -7.2413 1.00000
19 -7.0915 1.00000
20 -7.0868 1.00000
21 -7.0821 1.00000
22 -6.9839 1.00000
23 -6.9441 1.00000
24 -6.9416 1.00000
25 -6.9395 1.00000
26 -6.9310 1.00000
27 -6.9266 1.00000
28 -6.9250 1.00000
29 -6.9223 1.00000
30 -6.9165 1.00000
31 -6.8001 1.00000
32 -6.4923 1.00000
33 -6.4823 1.00000
34 -6.4799 1.00000
35 -6.3674 1.00000
36 -6.1845 1.00000
37 -6.1835 1.00000
38 -6.1818 1.00000
39 -6.1790 1.00000
40 -6.1754 1.00000
41 -6.1750 1.00000
42 -6.1710 1.00000
43 -6.1701 1.00000
44 -6.1695 1.00000
45 -6.1668 1.00000
46 -6.1659 1.00000
47 -6.1621 1.00000
48 -6.1601 1.00000
49 -6.1567 1.00000
50 -6.1019 1.00000
51 -6.0783 1.00000
52 -6.0765 1.00000
53 -6.0341 1.00000
54 -6.0185 1.00000
55 -6.0153 1.00000
56 -6.0084 1.00000
57 -6.0053 1.00000
58 -6.0046 1.00000
59 -5.9772 1.00000
60 -5.8425 1.00000
61 -5.8223 1.00000
62 -5.8200 1.00000
63 -5.8158 1.00000
64 -5.8058 1.00000
65 -5.7387 1.00000
66 -5.6952 1.00000
67 -5.6919 1.00000
68 -5.6914 1.00000
69 -5.6869 1.00000
70 -5.6843 1.00000
71 -5.6838 1.00000
72 -5.6518 1.00000
73 -5.3532 1.00000
74 -5.3446 1.00000
75 -5.3422 1.00000
76 -5.3391 1.00000
77 -5.3384 1.00000
78 -5.3278 1.00000
79 -5.2605 1.00000
80 -5.2458 1.00000
81 -5.2313 1.00000
82 -5.1997 1.00000
83 -5.1847 1.00000
84 -5.1800 1.00000
85 -5.1783 1.00000
86 -5.1741 1.00000
87 -5.1717 1.00000
88 -5.1447 1.00000
89 -5.1417 1.00000
90 -5.1395 1.00000
91 -5.1366 1.00000
92 -5.1330 1.00000
93 -5.1278 1.00000
94 -4.7878 1.00000
95 -4.7469 1.00000
96 -4.7404 1.00000
97 -4.7290 1.00000
98 -4.7240 1.00000
99 -4.7212 1.00000
100 -4.7085 1.00000
101 -4.6819 1.00000
102 -4.6785 1.00000
103 -4.6748 1.00000
104 -4.6723 1.00000
105 -4.6691 1.00000
106 -4.6682 1.00000
107 -4.6662 1.00000
108 -4.6626 1.00000
109 -4.6613 1.00000
110 -4.6577 1.00000
111 -4.6539 1.00000
112 -4.6188 1.00000
113 -4.5444 1.00000
114 -4.5399 1.00000
115 -4.5359 1.00000
116 -4.5333 1.00000
117 -4.5329 1.00000
118 -4.5256 1.00000
119 -4.3042 1.00000
120 -4.2556 1.00000
121 -4.2551 1.00000
122 -4.2472 1.00000
123 -4.2399 1.00000
124 -4.2371 1.00000
125 -4.2324 1.00000
126 -4.2303 1.00000
127 -4.2215 1.00000
128 -4.1672 1.00000
129 -4.1635 1.00000
130 -4.1489 1.00000
131 -4.1256 1.00000
132 -4.1144 1.00000
133 -4.0968 1.00000
134 -4.0855 1.00000
135 -4.0843 1.00000
136 -4.0792 1.00000
137 -4.0785 1.00000
138 -3.9922 1.00000
139 -3.9499 1.00000
140 -3.9459 1.00000
141 -3.9426 1.00000
142 -3.9392 1.00000
143 -3.9360 1.00000
144 -3.9246 1.00000
145 -3.9202 1.00000
146 -3.9150 1.00000
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148 -3.8083 1.00000
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160 -3.4666 1.00000
161 -3.4611 1.00000
162 -3.4545 1.00000
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165 -3.4470 1.00000
166 -3.3888 1.00000
167 -3.3571 1.00000
168 -3.3537 1.00000
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170 -3.3433 1.00000
171 -3.3340 1.00000
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175 -3.2838 1.00000
176 -3.2778 1.00000
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180 -3.2602 1.00000
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184 -3.2477 1.00000
185 -3.2451 1.00000
186 -3.2433 1.00000
187 -3.2411 1.00000
188 -3.2379 1.00000
189 -3.2372 1.00000
190 -3.2300 1.00000
191 -3.2264 1.00000
192 -3.2255 1.00000
193 -3.2191 1.00000
194 -3.1830 1.00000
195 -3.1291 1.00000
196 -3.1219 1.00000
197 -3.1190 1.00000
198 -3.1111 1.00000
199 -3.1094 1.00000
200 -3.0931 1.00000
201 -3.0716 1.00000
202 -3.0606 1.00000
203 -3.0533 1.00000
204 -3.0482 1.00000
205 -3.0396 1.00000
206 -3.0198 1.00000
207 -2.9912 1.00000
208 -2.9677 1.00000
209 -2.9572 1.00000
210 -2.9504 1.00000
211 -2.9402 1.00000
212 -2.9385 1.00000
213 -2.9270 1.00000
214 -2.9238 1.00000
215 -2.8976 1.00000
216 -2.7811 1.00000
217 -2.5581 1.00000
218 -2.5488 1.00000
219 -2.5486 1.00000
220 -2.5455 1.00000
221 -2.5374 1.00000
222 -2.5356 1.00000
223 -2.5227 1.00000
224 -2.4910 1.00000
225 -2.4892 1.00000
226 -2.4841 1.00000
227 -2.4793 1.00000
228 -2.4769 1.00000
229 -2.4693 1.00000
230 -2.4301 1.00000
231 -2.4255 1.00000
232 -2.4184 1.00000
233 -2.3812 1.00000
234 -2.3603 1.00000
235 -2.3540 1.00000
236 -2.2969 1.00000
237 -2.2861 1.00000
238 -2.2819 1.00000
239 -2.2743 1.00000
240 -2.2714 1.00000
241 -2.2672 1.00000
242 -2.2605 1.00000
243 -2.1933 1.00000
244 -2.1878 1.00000
245 -2.1867 1.00000
246 -2.1798 1.00000
247 -2.1585 1.00000
248 -2.0823 1.00000
249 -1.9177 1.00000
250 -1.9014 1.00000
251 -1.8974 1.00000
252 -1.8817 1.00000
253 -1.8801 1.00000
254 -1.8785 1.00000
255 -1.8471 1.00000
256 -1.8252 1.00000
257 -1.8223 1.00000
258 -1.8123 1.00000
259 -1.8051 1.00000
260 -1.7992 1.00000
261 -1.7978 1.00000
262 -1.7965 1.00000
263 -1.7751 1.00000
264 -1.7707 1.00000
265 -1.7691 1.00000
266 -1.7658 1.00000
267 -1.7645 1.00000
268 -1.7535 1.00000
269 -1.6102 1.00000
270 -1.6012 1.00000
271 -1.5968 1.00000
272 -1.5895 1.00000
273 -1.5803 1.00000
274 -1.5755 1.00000
275 -1.5451 1.00000
276 -1.5315 1.00000
277 -1.5294 1.00000
278 -1.5260 1.00000
279 -1.5134 1.00000
280 -1.4953 1.00000
281 -1.4839 1.00000
282 -1.4788 1.00000
283 -1.4713 1.00000
284 -1.4644 1.00000
285 -1.4577 1.00000
286 -1.4468 1.00000
287 -1.4352 1.00000
288 -1.3304 1.00000
289 -1.3240 1.00000
290 -1.3177 1.00000
291 -1.3145 1.00000
292 -1.3070 1.00000
293 -1.3039 1.00000
294 -1.2888 1.00000
295 -1.2071 1.00000
296 -1.2010 1.00000
297 -1.1950 1.00000
298 -1.0324 1.00000
299 -1.0073 1.00000
300 -0.9938 1.00000
301 -0.8066 1.00000
302 -0.7978 1.00000
303 -0.7919 1.00000
304 -0.7888 1.00000
305 -0.7870 1.00000
306 -0.7827 1.00000
307 -0.7293 1.00000
308 -0.7247 1.00000
309 -0.6593 1.00000
310 -0.6110 1.00000
311 -0.5989 1.00000
312 -0.5922 1.00000
313 -0.5897 1.00000
314 -0.5732 1.00000
315 -0.5328 1.00000
316 -0.4788 1.00000
317 -0.4695 1.00000
318 -0.4268 1.00001
319 -0.3916 1.00047
320 -0.3882 1.00065
321 -0.3855 1.00084
322 -0.2889 0.93672
323 -0.2687 0.69247
324 -0.2307 0.11631
325 -0.2265 0.07609
326 -0.2239 0.05421
327 -0.2208 0.03202
328 -0.2188 0.02023
329 -0.2164 0.00738
330 -0.2137 -0.00468
331 -0.2097 -0.01838
332 -0.2058 -0.02731
333 -0.2009 -0.03354
334 -0.1992 -0.03462
335 -0.1861 -0.03114
336 -0.1564 -0.00771
337 -0.1553 -0.00719
338 -0.1503 -0.00507
339 -0.0233 -0.00000
340 -0.0063 -0.00000
341 0.0113 -0.00000
342 0.0135 -0.00000
343 0.0227 -0.00000
344 0.0242 -0.00000
345 0.0264 -0.00000
346 0.0323 -0.00000
347 0.0381 -0.00000
348 0.0410 -0.00000
349 0.0461 -0.00000
350 0.0476 -0.00000
351 0.0532 -0.00000
352 0.0565 -0.00000
353 0.1589 -0.00000
354 0.3209 -0.00000
355 0.3249 -0.00000
356 0.3312 -0.00000
357 0.3548 -0.00000
358 0.3553 -0.00000
359 0.3576 -0.00000
360 0.4295 -0.00000
361 0.6821 -0.00000
362 0.7009 -0.00000
363 0.7460 -0.00000
364 1.8076 0.00000
365 1.8098 0.00000
366 1.8123 0.00000
367 1.8127 0.00000
368 1.8147 0.00000
369 1.8156 0.00000
370 2.0380 0.00000
371 2.0584 0.00000
372 2.1159 0.00000
373 2.1273 0.00000
374 2.1327 0.00000
375 2.1360 0.00000
376 2.1521 0.00000
377 2.1755 0.00000
378 2.2465 0.00000
379 2.3286 0.00000
380 2.3391 0.00000
381 2.3426 0.00000
382 2.3494 0.00000
383 2.3547 0.00000
384 2.4242 0.00000
385 2.4761 0.00000
386 2.4809 0.00000
387 2.5007 0.00000
388 2.8162 0.00000
389 2.8204 0.00000
390 2.8355 0.00000
391 3.2519 0.00000
392 3.4308 0.00000
393 3.4466 0.00000
394 3.4576 0.00000
395 3.4916 0.00000
396 3.5336 0.00000
397 3.6495 0.00000
398 4.2911 0.00000
399 4.4029 0.00000
400 4.4256 0.00000
401 4.4541 0.00000
402 4.4576 0.00000
403 4.5330 0.00000
404 4.7236 0.00000
405 4.8863 0.00000
406 5.2275 0.00000
407 5.2629 0.00000
408 5.2885 0.00000
409 5.3227 0.00000
410 5.3342 0.00000
411 5.3592 0.00000
412 5.3987 0.00000
413 5.5646 0.00000
414 5.7228 0.00000
415 5.7418 0.00000
416 5.7939 0.00000
417 5.8489 0.00000
418 5.8570 0.00000
419 5.8812 0.00000
420 5.9210 0.00000
421 6.0573 0.00000
422 6.2175 0.00000
423 6.2845 0.00000
424 6.3434 0.00000
425 6.3740 0.00000
426 6.4056 0.00000
427 6.4163 0.00000
428 6.4370 0.00000
429 6.5065 0.00000
430 6.5962 0.00000
431 6.7647 0.00000
432 6.7845 0.00000
433 6.8394 0.00000
434 6.8577 0.00000
435 6.8934 0.00000
436 7.0287 0.00000
437 7.0521 0.00000
438 7.0909 0.00000
439 7.1222 0.00000
440 7.1447 0.00000
441 7.2430 0.00000
442 7.3110 0.00000
443 7.3333 0.00000
444 7.3817 0.00000
445 7.4267 0.00000
446 7.4462 0.00000
447 7.4902 0.00000
448 7.5193 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2844 1.00000
2 -21.2929 1.00000
3 -20.8313 1.00000
4 -20.5036 1.00000
5 -12.7151 1.00000
6 -9.9852 1.00000
7 -9.6121 1.00000
8 -9.1593 1.00000
9 -8.9326 1.00000
10 -8.3233 1.00000
11 -8.3203 1.00000
12 -8.2630 1.00000
13 -7.6333 1.00000
14 -7.4343 1.00000
15 -7.4298 1.00000
16 -7.3422 1.00000
17 -7.3006 1.00000
18 -7.1259 1.00000
19 -7.1038 1.00000
20 -7.0955 1.00000
21 -7.0888 1.00000
22 -7.0690 1.00000
23 -6.9176 1.00000
24 -6.9137 1.00000
25 -6.8611 1.00000
26 -6.8217 1.00000
27 -6.7587 1.00000
28 -6.7562 1.00000
29 -6.7238 1.00000
30 -6.6914 1.00000
31 -6.6896 1.00000
32 -6.6020 1.00000
33 -6.5894 1.00000
34 -6.5681 1.00000
35 -6.4891 1.00000
36 -6.4764 1.00000
37 -6.4689 1.00000
38 -6.3787 1.00000
39 -6.3600 1.00000
40 -6.3571 1.00000
41 -6.3379 1.00000
42 -6.3276 1.00000
43 -6.2855 1.00000
44 -6.2230 1.00000
45 -6.2139 1.00000
46 -6.1898 1.00000
47 -6.1389 1.00000
48 -6.1130 1.00000
49 -6.0731 1.00000
50 -6.0451 1.00000
51 -6.0414 1.00000
52 -6.0183 1.00000
53 -6.0105 1.00000
54 -5.9984 1.00000
55 -5.9933 1.00000
56 -5.9728 1.00000
57 -5.9616 1.00000
58 -5.9550 1.00000
59 -5.9509 1.00000
60 -5.9442 1.00000
61 -5.9387 1.00000
62 -5.9359 1.00000
63 -5.8711 1.00000
64 -5.8642 1.00000
65 -5.8400 1.00000
66 -5.7876 1.00000
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76 -5.5276 1.00000
77 -5.5236 1.00000
78 -5.4089 1.00000
79 -5.4017 1.00000
80 -5.2959 1.00000
81 -5.2900 1.00000
82 -5.2334 1.00000
83 -5.2256 1.00000
84 -5.1867 1.00000
85 -5.1694 1.00000
86 -5.1592 1.00000
87 -5.0813 1.00000
88 -5.0751 1.00000
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90 -5.0505 1.00000
91 -5.0171 1.00000
92 -5.0045 1.00000
93 -4.9913 1.00000
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95 -4.9462 1.00000
96 -4.8919 1.00000
97 -4.8843 1.00000
98 -4.8354 1.00000
99 -4.8241 1.00000
100 -4.7853 1.00000
101 -4.7765 1.00000
102 -4.7671 1.00000
103 -4.7498 1.00000
104 -4.7415 1.00000
105 -4.7103 1.00000
106 -4.7084 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) -37.76453
E6 (eV) : -19.9720
E8 (eV) : -17.7925
% 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 390488.23720390184.48716************ -220.56480 -199.18935 1.12696
Hartree400782.71028400500.80711************ -166.60797 -175.42236 29.38711
E(xc) -2991.66856 -2991.54902 -3009.68336 -0.20837 -0.12276 -0.16096
Local ************************809769.71998 375.42808 380.18899 -36.48175
n-local 306.22590 300.64008 241.06908 1.12427 2.43279 2.10813
augment 3337.64647 3338.63709 3448.95782 0.21947 -1.44817 -0.51866
Kinetic 9882.94678 9864.80946 10138.77648 10.06701 -4.87761 4.91965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74113 -39.67337 -26.83646 0.02247 0.01776 -0.01489
-------------------------------------------------------------------------------------
Total -66.74606 -67.05327 -1.26178 -0.51985 1.57929 0.36559
in kB -34.57827 -34.73742 -0.65367 -0.26931 0.81816 0.18940
external pressure = -23.32 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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0.170E+01 0.860E+00 0.108E+04 -.169E+01 -.858E+00 -.108E+04 -.150E-01 -.460E-02 -.361E+00 0.255E-03 0.130E-04 -.434E-02
0.257E+01 -.543E+01 0.107E+04 -.255E+01 0.543E+01 -.107E+04 -.239E-01 -.688E-02 -.346E+00 0.541E-04 0.215E-03 -.438E-02
-.270E+01 0.387E+01 0.107E+04 0.271E+01 -.386E+01 -.107E+04 -.173E-01 -.194E-01 -.366E+00 0.187E-03 0.201E-03 -.412E-02
-.689E+00 0.643E+00 0.107E+04 0.682E+00 -.658E+00 -.107E+04 0.601E-02 0.919E-02 -.408E+00 0.597E-04 0.129E-03 -.426E-02
-.143E+01 0.513E+01 0.107E+04 0.137E+01 -.512E+01 -.107E+04 0.676E-01 -.189E-01 -.415E+00 0.288E-03 0.216E-04 -.414E-02
0.315E+00 -.246E+01 0.106E+04 -.292E+00 0.232E+01 -.106E+04 -.211E-01 0.129E+00 -.506E+00 0.157E-03 0.235E-03 -.442E-02
0.103E+02 0.184E+02 -.741E+03 -.102E+02 -.183E+02 0.741E+03 -.102E+00 -.526E-01 0.293E+00 0.204E-03 -.831E-04 -.375E-02
0.168E+02 -.456E+01 -.736E+03 -.168E+02 0.456E+01 0.735E+03 -.770E-02 -.143E-01 0.308E+00 -.127E-03 -.891E-04 -.377E-02
0.102E+02 0.103E+02 -.756E+03 -.102E+02 -.103E+02 0.755E+03 0.513E-01 -.310E-01 0.420E+00 -.282E-03 0.525E-04 -.401E-02
0.144E+01 -.312E+01 -.760E+03 -.147E+01 0.307E+01 0.759E+03 0.381E-01 0.431E-01 0.439E+00 -.434E-03 -.840E-04 -.393E-02
0.314E+01 0.146E+02 -.768E+03 -.310E+01 -.145E+02 0.768E+03 -.387E-01 -.302E-01 0.406E+00 0.891E-04 0.943E-04 -.389E-02
-.513E+01 -.676E+01 -.772E+03 0.511E+01 0.675E+01 0.772E+03 0.175E-01 0.156E-01 0.422E+00 -.592E-04 -.292E-03 -.408E-02
0.299E+01 0.521E+01 -.772E+03 -.300E+01 -.523E+01 0.772E+03 0.167E-02 0.195E-01 0.434E+00 0.933E-04 -.714E-04 -.408E-02
0.684E+01 -.615E+01 -.766E+03 -.682E+01 0.621E+01 0.766E+03 -.241E-01 -.670E-01 0.395E+00 -.231E-03 0.432E-04 -.395E-02
-.178E+02 -.665E+01 -.752E+03 0.178E+02 0.660E+01 0.752E+03 0.288E-01 0.458E-01 0.384E+00 0.196E-03 -.179E-03 -.410E-02
-.898E+01 0.157E+02 -.744E+03 0.908E+01 -.157E+02 0.743E+03 -.835E-01 -.363E-01 0.505E+00 0.276E-03 0.872E-04 -.392E-02
-.134E+01 -.687E+01 -.732E+03 0.128E+01 0.688E+01 0.731E+03 0.283E-01 -.281E-01 0.183E+00 0.363E-03 -.200E-03 -.392E-02
-.110E+02 0.695E+01 -.769E+03 0.110E+02 -.695E+01 0.769E+03 0.627E-01 -.150E-01 0.381E+00 -.202E-03 0.213E-03 -.413E-02
-.657E+01 -.191E+02 -.758E+03 0.658E+01 0.191E+02 0.758E+03 -.158E-01 0.170E-01 0.380E+00 0.260E-03 -.180E-03 -.422E-02
-.198E+01 -.191E+01 -.774E+03 0.194E+01 0.193E+01 0.773E+03 0.384E-01 -.327E-01 0.460E+00 -.157E-03 0.201E-03 -.430E-02
0.532E+01 -.229E+02 -.779E+03 -.531E+01 0.226E+02 0.779E+03 -.157E-01 0.267E+00 -.245E-01 0.291E-04 0.135E-03 -.402E-02
-.403E+01 0.692E+01 -.770E+03 0.406E+01 -.689E+01 0.770E+03 -.241E-01 -.533E-01 0.453E+00 -.263E-04 0.347E-03 -.410E-02
0.152E+02 0.614E+02 -.244E+04 -.148E+02 -.619E+02 0.244E+04 -.448E+00 0.416E+00 0.698E+00 0.150E-03 -.851E-04 -.100E-02
0.305E+02 0.605E+02 -.260E+04 -.304E+02 -.606E+02 0.260E+04 -.936E-01 0.761E-01 0.100E+01 0.196E-03 0.121E-03 -.982E-03
0.726E+02 0.549E+02 -.250E+04 -.732E+02 -.560E+02 0.250E+04 0.543E+00 0.109E+01 0.203E+01 0.765E-04 0.439E-04 -.992E-03
-.102E+02 0.734E+02 -.258E+04 0.102E+02 -.734E+02 0.258E+04 -.144E-01 -.695E-01 0.698E+00 -.850E-04 0.238E-03 -.111E-02
0.278E+02 -.877E+02 -.244E+04 -.272E+02 0.886E+02 0.243E+04 -.595E+00 -.995E+00 0.265E+01 0.214E-04 -.202E-03 -.801E-03
0.144E+02 -.245E+02 -.262E+04 -.145E+02 0.247E+02 0.261E+04 0.103E+00 -.211E+00 0.933E+00 -.119E-03 0.279E-04 -.981E-03
0.531E+02 -.237E+02 -.257E+04 -.536E+02 0.239E+02 0.257E+04 0.529E+00 -.249E+00 0.131E+01 -.176E-03 -.129E-03 -.104E-02
0.728E+01 0.839E+01 -.263E+04 -.733E+01 -.831E+01 0.263E+04 0.420E-01 -.971E-01 0.997E+00 -.901E-04 -.211E-04 -.105E-02
0.114E+02 0.133E+02 -.263E+04 -.114E+02 -.134E+02 0.263E+04 0.165E-01 0.109E+00 0.984E+00 0.818E-04 0.174E-03 -.103E-02
-.928E+01 0.134E+02 -.262E+04 0.912E+01 -.134E+02 0.262E+04 0.156E+00 -.124E-01 0.971E+00 -.166E-03 0.212E-03 -.115E-02
-.318E+02 0.202E+02 -.262E+04 0.318E+02 -.202E+02 0.262E+04 0.360E-01 -.202E-01 0.947E+00 -.196E-03 0.264E-03 -.118E-02
-.837E+02 0.258E+02 -.253E+04 0.836E+02 -.259E+02 0.253E+04 0.420E-01 0.981E-01 0.294E+00 -.618E-04 0.104E-03 -.121E-02
-.186E+02 -.333E+02 -.262E+04 0.186E+02 0.332E+02 0.262E+04 0.107E-01 0.476E-01 0.105E+01 0.219E-03 -.180E-03 -.104E-02
-.457E+02 -.803E+02 -.247E+04 0.460E+02 0.802E+02 0.247E+04 -.260E+00 0.186E+00 0.510E+00 0.195E-03 -.287E-03 -.101E-02
-.283E+01 -.613E+02 -.261E+04 0.301E+01 0.616E+02 0.261E+04 -.192E+00 -.237E+00 0.105E+01 -.886E-05 -.117E-03 -.985E-03
-.473E+02 -.304E+02 -.260E+04 0.473E+02 0.304E+02 0.260E+04 0.439E-01 0.211E-01 0.101E+01 -.456E-04 -.156E-03 -.119E-02
-.230E+02 0.340E+02 -.217E+03 0.235E+02 -.346E+02 0.209E+03 -.593E+00 0.747E+00 0.795E+01 -.173E-04 0.187E-04 0.138E-03
-.215E+02 0.700E+01 -.227E+03 0.223E+02 -.978E+01 0.219E+03 -.757E+00 0.226E+01 0.730E+01 -.317E-05 -.220E-04 0.142E-03
-.129E+02 0.461E+02 -.321E+03 0.176E+02 -.508E+02 0.325E+03 -.463E+01 0.488E+01 -.368E+01 0.336E-04 -.190E-04 0.143E-03
0.177E+02 -.893E+02 -.345E+03 -.175E+02 0.971E+02 0.350E+03 -.219E+00 -.750E+01 -.400E+01 0.205E-04 -.147E-04 0.127E-03
-.111E+03 -.251E+03 -.171E+04 0.114E+03 0.289E+03 0.172E+04 -.282E+01 -.371E+02 -.887E+01 -.462E-04 -.145E-03 0.805E-03
0.161E+03 -.213E+02 -.183E+04 -.188E+03 0.693E+01 0.180E+04 0.263E+02 0.145E+02 0.281E+02 0.101E-03 -.117E-03 0.798E-03
-.172E+03 0.246E+03 -.170E+04 0.187E+03 -.275E+03 0.173E+04 -.144E+02 0.282E+02 -.250E+02 -.122E-03 0.104E-03 0.723E-03
0.270E+03 0.907E+02 -.171E+04 -.316E+03 -.102E+03 0.171E+04 0.454E+02 0.113E+02 -.306E+01 0.897E-04 -.363E-04 0.758E-03
-.140E+03 -.668E+02 -.183E+04 0.140E+03 0.707E+02 0.184E+04 -.891E+00 -.446E+01 -.180E+02 -.537E-04 -.539E-04 0.709E-03
-----------------------------------------------------------------------------------------------
-.473E+02 -.127E+02 0.192E+02 0.426E-12 -.355E-12 -.102E-10 0.473E+02 0.127E+02 -.190E+02 -.112E-04 -.288E-03 -.170E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99202 6.36139 0.03325 0.000796 0.001939 -0.014808
9.60833 8.76279 0.02894 0.000882 0.004766 -0.017063
8.22305 6.36205 0.03786 0.001202 0.005516 -0.011479
6.83545 8.76205 0.03925 0.002503 0.003344 0.001877
12.37801 3.96021 0.03538 -0.006675 0.003763 -0.019838
10.99466 1.55959 0.03598 0.000040 -0.001488 -0.002653
9.60822 3.96163 0.03476 0.002981 0.002233 -0.004987
2.67731 1.56091 0.02742 0.002004 -0.004304 -0.018258
15.15195 8.76221 0.04310 0.001438 0.004692 0.001238
13.76350 6.36250 0.03414 0.000489 0.007361 -0.020304
12.37777 8.76248 0.03501 0.000895 0.003317 -0.014642
5.45091 6.36114 0.03629 0.002396 0.007400 -0.010448
8.22152 1.56029 0.03483 0.003481 0.001882 -0.006923
6.83726 3.96078 0.04035 0.006296 0.000589 -0.016600
5.44985 1.55956 0.03577 0.002964 0.000238 -0.018333
4.06417 3.95988 0.03503 0.001100 0.003437 -0.030433
12.37792 7.15876 2.32662 -0.000553 0.001353 0.001392
10.99014 4.75741 2.33115 -0.001319 -0.004070 0.006008
9.60587 7.16108 2.32897 0.005617 0.003609 0.000206
13.76462 4.75850 2.32185 -0.002917 0.001012 -0.016102
10.99256 9.55838 2.32998 -0.001449 -0.003454 0.006500
4.06420 2.35660 2.32513 -0.002434 -0.006702 -0.014802
8.22318 9.55898 2.32387 0.005745 -0.006199 0.015882
12.37976 2.35475 2.32908 -0.009830 -0.017553 -0.012348
8.22021 4.76033 2.33485 0.003544 -0.003117 -0.001065
6.83338 7.15686 2.33715 -0.001464 -0.005432 0.010593
5.45026 4.75815 2.33022 -0.002210 -0.003011 -0.010353
15.15361 7.15625 2.33423 -0.000957 -0.005559 0.010238
9.60916 2.35595 2.32854 0.000913 -0.011852 0.011020
13.76416 9.55862 2.33156 -0.000957 -0.005508 0.011050
6.83526 2.35790 2.33204 0.006372 -0.007565 -0.001855
16.53757 9.54808 2.34379 0.001714 -0.009648 0.018402
5.45611 3.14925 4.58381 -0.016988 -0.021119 -0.035980
4.05802 5.54854 4.57318 -0.006750 -0.018864 -0.040410
2.66679 3.14697 4.57367 -0.016654 -0.012805 -0.037351
12.37097 5.54769 4.57725 -0.000874 -0.006903 -0.010238
6.83958 0.75494 4.58841 0.000204 -0.009179 -0.003203
10.99210 7.95102 4.58590 -0.000547 -0.001825 -0.004818
4.06233 0.75151 4.58417 -0.004695 -0.000823 -0.003449
13.76389 7.95917 4.58384 -0.001600 -0.008080 0.000207
9.60446 5.54803 4.59292 0.018253 -0.012310 -0.023154
8.23070 3.15063 4.59023 0.013013 -0.012501 -0.008664
6.83632 5.54929 4.59305 -0.024123 -0.019586 -0.036832
10.98713 3.15028 4.59280 -0.007320 -0.019116 0.004360
8.22168 7.95367 4.58699 -0.003753 0.019942 -0.022764
1.28709 0.74855 4.58579 -0.002172 -0.020320 0.011773
5.45032 7.93538 4.62077 -0.002758 -0.016856 0.006570
9.60894 0.75097 4.59025 0.000681 -0.014104 0.014838
6.84996 3.91844 6.88145 -0.011006 -0.018938 -0.036981
5.45059 1.53417 6.88613 -0.016525 -0.011460 -0.003223
4.03468 3.90464 6.82801 -0.003560 -0.009203 -0.037109
8.22162 1.54170 6.90108 0.003523 -0.011308 0.001124
5.44397 6.32466 6.88148 -0.010587 -0.040108 0.055048
15.14053 8.75395 6.89336 -0.005276 -0.023524 0.020252
13.73502 6.35216 6.84767 0.000323 -0.020257 -0.018736
12.37202 8.75083 6.88497 -0.002180 -0.016741 0.011541
2.66936 1.53188 6.88369 -0.013643 -0.007503 -0.005969
12.36411 3.94173 6.88672 -0.005792 -0.010907 -0.014182
10.98806 1.54352 6.88940 -0.003388 -0.011259 0.025214
9.60668 3.93850 6.92022 -0.009174 -0.003606 -0.002700
9.60502 8.74108 6.88413 0.001362 0.003489 0.011067
8.22931 6.34450 6.87941 0.001210 0.010629 -0.082463
6.84146 8.75042 6.89072 -0.016561 -0.009119 0.029472
10.98520 6.34281 6.88731 -0.000781 0.000754 0.006567
8.55459 3.25529 9.48031 -0.156754 0.108213 -0.560791
8.12040 5.38648 8.97556 0.009201 -0.523608 -0.800003
5.49570 4.84571 9.53603 0.057902 0.106446 0.278469
4.91849 6.30212 9.52068 -0.049708 0.252850 0.407254
8.03338 5.70860 9.89844 0.119600 0.611469 1.644390
4.87692 5.45551 9.05132 -0.037096 0.102673 -0.134466
8.50504 3.30650 10.45667 0.414956 -0.024691 0.896215
6.31986 4.30649 11.04541 0.291162 0.250513 0.145355
7.76473 4.61469 11.09818 -0.523733 -0.491341 -1.477342
-----------------------------------------------------------------------------------
total drift: -0.000424 0.000148 -0.003157
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1496802712 eV
energy without entropy= -455.1495064362 energy(sigma->0) = -455.14962233
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 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 7.791
15 0.375 0.214 7.202 7.791
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 0.273 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 0.273 7.197 7.836
32 0.365 0.273 7.198 7.835
33 0.366 0.274 7.198 7.838
34 0.366 0.275 7.200 7.841
35 0.367 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 7.200 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 0.376 0.216 7.219 7.810
50 0.376 0.215 7.203 7.793
51 0.371 0.213 7.216 7.801
52 0.377 0.218 7.201 7.795
53 0.356 0.225 7.192 7.774
54 0.374 0.212 7.208 7.795
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 7.215 7.815
63 0.374 0.213 7.207 7.793
64 0.376 0.216 7.202 7.793
65 1.151 0.639 0.348 2.138
66 1.158 0.686 0.350 2.195
67 1.134 0.664 0.341 2.139
68 1.181 0.636 0.358 2.175
69 0.150 0.637 0.000 0.786
70 0.147 0.641 0.000 0.788
71 0.149 0.637 0.000 0.786
72 0.153 0.627 0.000 0.780
73 0.522 0.664 0.097 1.284
--------------------------------------------------
tot 29.43 21.46 462.34 513.23
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): 5778.906
User time (sec): 4639.464
System time (sec): 1139.442
Elapsed time (sec): 5783.162
Maximum memory used (kb): 209896.
Average memory used (kb): N/A
Minor page faults: 563355
Major page faults: 7
Voluntary context switches: 3244