./iterations/neb0_image04_iter39_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 15:49:29
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 2 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 15 2.77 11 2.77 1 2.77 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 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 4 2.77 9 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80
25 2.80
8 0.160 0.163 0.001- 6 2.77 16 2.77 5 2.77 4 2.77 2 2.77 15 2.77 22 2.80 24 2.80
23 2.80
9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79
28 2.80
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.160 0.663 0.001- 4 2.77 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 14 2.77 5 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 19 2.77 20 2.77 18 2.77
28 2.78 10 2.79 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.77 25 2.77 29 2.77 19 2.77 17 2.77 44 2.77 20 2.77
24 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77
24 2.77 5 2.79 16 2.79 10 2.79
21 0.494 0.995 0.080- 39 2.76 23 2.77 19 2.77 37 2.77 38 2.77 17 2.77 22 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 39 2.77 31 2.77 24 2.77 27 2.77
20 2.77 15 2.79 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.77 19 2.77 21 2.77 24 2.77 22 2.77 46 2.77 32 2.77 45 2.77
26 2.77 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 23 2.77 29 2.77 46 2.77 22 2.77 44 2.77 20 2.77 18 2.78
32 2.78 6 2.79 5 2.80 8 2.80
25 0.494 0.496 0.080- 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 27 2.77 25 2.77 43 2.77 19 2.77 23 2.77
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 43 2.77 28 2.77 33 2.77 26 2.77 25 2.77 31 2.77 20 2.77
22 2.77 14 2.79 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 40 2.76 32 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 9 2.80 12 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 18 2.77 30 2.77 48 2.77 31 2.77 25 2.78
32 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 31 2.77 29 2.77 21 2.77 32 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 33 2.76 37 2.77 42 2.77 27 2.77 22 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 22 2.77 43 2.77 27 2.77 39 2.77 42 2.78
34 2.78 35 2.79 49 2.80 50 2.81
34 0.077 0.578 0.157- 27 2.76 28 2.76 20 2.76 47 2.76 36 2.77 35 2.78 33 2.78 43 2.78
40 2.78 51 2.79 55 2.79 53 2.80
35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 44 2.77 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.827 0.578 0.158- 18 2.75 41 2.77 20 2.77 17 2.77 44 2.77 55 2.77 35 2.77 38 2.77
34 2.77 40 2.78 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 21 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 33 2.77 38 2.77 46 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.80 54 2.80
41 0.577 0.578 0.158- 25 2.76 42 2.76 36 2.77 18 2.77 44 2.77 43 2.77 38 2.77 45 2.78
19 2.78 62 2.78 64 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.76 48 2.77 31 2.77 37 2.77 25 2.77 43 2.77
33 2.78 49 2.78 52 2.82 60 2.82
43 0.328 0.578 0.158- 47 2.76 25 2.76 27 2.77 33 2.77 41 2.77 26 2.77 42 2.77 45 2.78
34 2.78 53 2.79 62 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.76 35 2.77 29 2.77 48 2.77 41 2.77 36 2.77 46 2.77 24 2.77
18 2.77 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 46 2.77 38 2.77 47 2.77 23 2.77 41 2.78
43 2.78 61 2.80 62 2.80 63 2.80
46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 24 2.77 23 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.80 63 2.81
47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 26 2.78 46 2.78 28 2.78
48 2.79 63 2.79 32 2.79 54 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.76 44 2.77 40 2.77 42 2.77 30 2.77 37 2.77 29 2.77
47 2.79 59 2.80 54 2.80 52 2.81
49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.80 43 2.81
51 2.82
50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81
49 2.82
52 0.661 0.161 0.238- 49 2.74 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.162 0.659 0.237- 68 2.70 47 2.78 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80
51 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.80
40 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.80
51 2.81
56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 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 36 2.81
35 2.81
59 0.911 0.161 0.237- 58 2.76 60 2.77 52 2.77 54 2.77 57 2.77 63 2.77 48 2.80 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.77 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 62 2.76 63 2.76 56 2.77 64 2.77 50 2.77 57 2.77 45 2.80 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.30 64 2.76 61 2.76 60 2.77 63 2.78 41 2.78 53 2.79 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 2.79 54 2.79 53 2.80 45 2.80
46 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.601 0.340 0.326- 71 1.00 66 2.22
66 0.452 0.561 0.309- 69 1.00 65 2.22 62 2.30
67 0.243 0.505 0.328- 70 1.00 68 1.57
68 0.115 0.656 0.328- 70 0.97 67 1.57 53 2.70
69 0.428 0.593 0.341- 66 1.00
70 0.156 0.568 0.312- 68 0.97 67 1.00
71 0.596 0.345 0.360- 65 1.00
72 0.346 0.450 0.380-
73 0.460 0.480 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)
0.660174630 0.662545670 0.001147860
0.410315790 0.912656660 0.000995370
0.410386090 0.662622350 0.001306990
0.160253630 0.912573760 0.001362970
0.910215940 0.412465890 0.001217610
0.910475040 0.162429020 0.001252600
0.660328100 0.412613650 0.001206360
0.160215240 0.162563330 0.000944040
0.910365580 0.912593570 0.001496680
0.910087520 0.662671170 0.001172670
0.660128880 0.912620500 0.001206510
0.160399650 0.662528620 0.001255530
0.660303980 0.162510070 0.001208750
0.410452780 0.412518280 0.001390080
0.410349000 0.162430260 0.001230370
0.160367070 0.412429360 0.001198400
0.743648880 0.745594060 0.080071040
0.743520200 0.495482080 0.080235530
0.493516170 0.745830860 0.080150650
0.993706960 0.495603740 0.079892850
0.493747640 0.995496590 0.080189380
0.243868230 0.245422700 0.080009530
0.243944470 0.995543490 0.079992100
0.993983870 0.245209700 0.080147290
0.493575360 0.495777590 0.080353100
0.243669210 0.745389650 0.080438220
0.243831870 0.495555160 0.080178970
0.994134750 0.745335410 0.080334150
0.744045920 0.245349900 0.080148710
0.743714670 0.995534530 0.080250030
0.493775330 0.245552980 0.080255730
0.994423210 0.994434490 0.080673960
0.328133330 0.327951190 0.157737530
0.077096930 0.577851240 0.157376500
0.076631880 0.327726330 0.157387970
0.826921360 0.577779180 0.157530000
0.577604450 0.078608830 0.157922720
0.577408410 0.828101490 0.157835040
0.327270380 0.078270610 0.157777650
0.826983600 0.828944510 0.157764030
0.577405220 0.577823690 0.158064050
0.578351400 0.328112390 0.157977770
0.327639690 0.577912770 0.158052200
0.826973530 0.328054890 0.158070030
0.327363060 0.828401010 0.157864130
0.077135830 0.077915780 0.157844070
0.078349810 0.826489620 0.159024630
0.827618540 0.078185550 0.157996450
0.413791220 0.408066470 0.236834390
0.411732370 0.159732730 0.237035000
0.160556290 0.406694980 0.235021480
0.661317170 0.160531160 0.237547460
0.161693790 0.658722340 0.236873030
0.909773600 0.911687450 0.237297980
0.908080750 0.661552520 0.235697360
0.660221700 0.911374020 0.237002350
0.160982200 0.159509690 0.236946850
0.909932730 0.410519190 0.237048290
0.910728250 0.160730280 0.237165530
0.661405030 0.410188430 0.238203030
0.411154910 0.910397970 0.236973370
0.411854610 0.660890790 0.236702970
0.161378860 0.911357850 0.237212530
0.660514810 0.660621230 0.237082920
0.600856280 0.339892220 0.326124360
0.452084760 0.560798060 0.308615050
0.243371230 0.504910880 0.328354600
0.115315570 0.656288760 0.327864090
0.427673710 0.593165160 0.341291250
0.155546130 0.568438690 0.311701520
0.595954150 0.344614480 0.360369640
0.345648370 0.449746960 0.380156040
0.459782570 0.479872930 0.381521540
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)
0.66017463 0.66254567 0.00114786
0.41031579 0.91265666 0.00099537
0.41038609 0.66262235 0.00130699
0.16025363 0.91257376 0.00136297
0.91021594 0.41246589 0.00121761
0.91047504 0.16242902 0.00125260
0.66032810 0.41261365 0.00120636
0.16021524 0.16256333 0.00094404
0.91036558 0.91259357 0.00149668
0.91008752 0.66267117 0.00117267
0.66012888 0.91262050 0.00120651
0.16039965 0.66252862 0.00125553
0.66030398 0.16251007 0.00120875
0.41045278 0.41251828 0.00139008
0.41034900 0.16243026 0.00123037
0.16036707 0.41242936 0.00119840
0.74364888 0.74559406 0.08007104
0.74352020 0.49548208 0.08023553
0.49351617 0.74583086 0.08015065
0.99370696 0.49560374 0.07989285
0.49374764 0.99549659 0.08018938
0.24386823 0.24542270 0.08000953
0.24394447 0.99554349 0.07999210
0.99398387 0.24520970 0.08014729
0.49357536 0.49577759 0.08035310
0.24366921 0.74538965 0.08043822
0.24383187 0.49555516 0.08017897
0.99413475 0.74533541 0.08033415
0.74404592 0.24534990 0.08014871
0.74371467 0.99553453 0.08025003
0.49377533 0.24555298 0.08025573
0.99442321 0.99443449 0.08067396
0.32813333 0.32795119 0.15773753
0.07709693 0.57785124 0.15737650
0.07663188 0.32772633 0.15738797
0.82692136 0.57777918 0.15753000
0.57760445 0.07860883 0.15792272
0.57740841 0.82810149 0.15783504
0.32727038 0.07827061 0.15777765
0.82698360 0.82894451 0.15776403
0.57740522 0.57782369 0.15806405
0.57835140 0.32811239 0.15797777
0.32763969 0.57791277 0.15805220
0.82697353 0.32805489 0.15807003
0.32736306 0.82840101 0.15786413
0.07713583 0.07791578 0.15784407
0.07834981 0.82648962 0.15902463
0.82761854 0.07818555 0.15799645
0.41379122 0.40806647 0.23683439
0.41173237 0.15973273 0.23703500
0.16055629 0.40669498 0.23502148
0.66131717 0.16053116 0.23754746
0.16169379 0.65872234 0.23687303
0.90977360 0.91168745 0.23729798
0.90808075 0.66155252 0.23569736
0.66022170 0.91137402 0.23700235
0.16098220 0.15950969 0.23694685
0.90993273 0.41051919 0.23704829
0.91072825 0.16073028 0.23716553
0.66140503 0.41018843 0.23820303
0.41115491 0.91039797 0.23697337
0.41185461 0.66089079 0.23670297
0.16137886 0.91135785 0.23721253
0.66051481 0.66062123 0.23708292
0.60085628 0.33989222 0.32612436
0.45208476 0.56079806 0.30861505
0.24337123 0.50491088 0.32835460
0.11531557 0.65628876 0.32786409
0.42767371 0.59316516 0.34129125
0.15554613 0.56843869 0.31170152
0.59595415 0.34461448 0.36036964
0.34564837 0.44974696 0.38015604
0.45978257 0.47987293 0.38152154
position of ions in cartesian coordinates (Angst):
10.99207736 6.36145623 0.03334810
9.60839521 8.76290595 0.02891790
8.22312218 6.36219247 0.03797121
6.83552181 8.76210998 0.03959757
12.37795555 3.96030617 0.03537451
10.99476154 1.55956811 0.03639105
9.60829347 3.96172489 0.03504767
2.67745166 1.56085770 0.02742664
15.15204685 8.76230019 0.04348216
13.76353196 6.36266122 0.03406889
12.37784718 8.76255876 0.03505203
5.45102825 6.36129252 0.03647618
8.22158963 1.56034632 0.03511710
6.83742243 3.96080919 0.04038518
5.44992166 1.55958002 0.03574522
4.06425456 3.95995543 0.03481641
12.37792242 7.15884835 2.32625689
10.99001277 4.75738912 2.33103572
9.60603909 7.16112199 2.32856975
13.76448246 4.75855725 2.32108004
10.99261460 9.55829654 2.32969495
4.06423058 2.35643494 2.32446987
8.22333214 9.55874685 2.32396349
12.37950596 2.35438981 2.32847213
8.22053779 4.76022647 2.33445141
6.83356532 7.15688570 2.33692435
5.45042398 4.75809080 2.32939251
15.15360009 7.15636491 2.33390087
9.60924641 2.35573594 2.32851339
13.76418407 9.55866082 2.33145698
6.83564749 2.35768582 2.33162258
16.53766624 9.54809874 2.34377317
5.45596168 3.14883522 4.58265580
4.05805470 5.54825959 4.57216700
2.66634407 3.14667622 4.57250023
12.37088276 5.54756771 4.57662655
6.83960608 0.75476553 4.58803601
10.99220689 7.95104643 4.58548870
4.06230269 0.75151809 4.58382138
13.76389499 7.95914071 4.58342569
9.60476932 5.54799507 4.59214199
8.23099768 3.15038299 4.58963535
6.83613800 5.54885038 4.59179772
10.98712731 3.14983090 4.59231572
8.22163979 7.95392228 4.58633383
1.28711928 0.74811118 4.58575104
5.45025942 7.93557000 4.62004916
9.60914054 0.75070139 4.59017805
6.84975699 3.91806498 6.88061040
5.45030532 1.53367959 6.88643861
4.03456418 3.90489657 6.82794100
8.22185278 1.54134574 6.90132681
5.44427633 6.32474639 6.88173299
15.14046060 8.75360005 6.89407881
13.73508193 6.35192046 6.84757694
12.37196647 8.75059064 6.88549005
2.66902717 1.53153806 6.88387764
12.36402420 3.94161486 6.88682472
10.98815198 1.54325760 6.89023082
9.60678920 3.93843906 6.92037270
9.60517751 8.74121906 6.88464811
8.22980470 6.34556684 6.87679234
6.84125679 8.75043538 6.89159628
10.98518087 6.34297865 6.88783080
8.54580789 3.26348745 9.47469945
8.12097336 5.38452287 8.96601175
5.49717986 4.84792009 9.53949330
4.91659528 6.30138028 9.52524280
8.02975589 5.69529675 9.91533419
4.87563504 5.45788465 9.05568115
8.51763608 3.30882840 10.46960745
6.32531778 4.31826171 11.04445011
7.75771388 4.60751730 11.08412118
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4606 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4229504E+04 (-0.2539433E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14316.069254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433059
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405542.11941685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33052265
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00347593
eigenvalues EBANDS = 2471.39385236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.50429549 eV
energy without entropy = 4229.50081956 energy(sigma->0) = 4229.50313684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4334906E+04 (-0.3932241E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14316.069254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433059
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405542.11941685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33052265
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00295967
eigenvalues EBANDS = -1863.50547675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.40146922 eV
energy without entropy = -105.39850955 energy(sigma->0) = -105.40048266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3213000E+03 (-0.3009149E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14316.069254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433059
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405542.11941685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33052265
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00545640
eigenvalues EBANDS = -2184.81390898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.70148539 eV
energy without entropy = -426.70694179 energy(sigma->0) = -426.70330419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.8451042E+01 (-0.8353579E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14316.069254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433059
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405542.11941685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33052265
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01031838
eigenvalues EBANDS = -2193.26981314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15252756 eV
energy without entropy = -435.16284594 energy(sigma->0) = -435.15596702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11368
total energy-change (2. order) :-0.2858638E+00 (-0.2848158E+00)
number of electron 674.0000010 magnetization 69.7863649
augmentation part 188.7285101 magnetization 54.6314380
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14316.069254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99894E+01 rms(broyden)= 0.99890E+01
rms(prec ) = 0.10056E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433059
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405542.11941685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33052265
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01041015
eigenvalues EBANDS = -2193.55576873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43839138 eV
energy without entropy = -435.44880154 energy(sigma->0) = -435.44186143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9723
total energy-change (2. order) : 0.5727296E+02 (-0.1144263E+02)
number of electron 674.0000011 magnetization 66.4621867
augmentation part 198.5612794 magnetization 48.0551453
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.139144 electrons x Angstroem
Tr[quadrupol] -14306.790689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000566 eV
added-field ion interaction -0.089553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67958E+01 rms(broyden)= 0.67956E+01
rms(prec ) = 0.69967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56221866
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404810.78905610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.69281016
PAW double counting = 52116.15906643 -50407.37571439
entropy T*S EENTRO = -0.00065424
eigenvalues EBANDS = -2785.79371302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.16543540 eV
energy without entropy = -378.16478115 energy(sigma->0) = -378.16521732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10037
total energy-change (2. order) :-0.1364147E+03 (-0.1751110E+02)
number of electron 674.0000010 magnetization 63.5273219
augmentation part 194.1554633 magnetization 52.6242693
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -1.815291 electrons x Angstroem
Tr[quadrupol] -14328.673601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.096405 eV
added-field ion interaction -31.328699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92845E+01 rms(broyden)= 0.92843E+01
rms(prec ) = 0.10595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8633
1.3847 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.22723377
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405606.90920673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.67620387
PAW double counting = 57297.75451371 -55635.00163319
entropy T*S EENTRO = 0.01538901
eigenvalues EBANDS = -2034.72221482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -514.58010727 eV
energy without entropy = -514.59549629 energy(sigma->0) = -514.58523695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10077
total energy-change (2. order) : 0.8615667E+02 (-0.7316642E+01)
number of electron 674.0000011 magnetization 62.0545512
augmentation part 199.8614605 magnetization 49.4494123
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.629519 electrons x Angstroem
Tr[quadrupol] -14319.247341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.077683 eV
added-field ion interaction 8.675030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58300E+01 rms(broyden)= 0.58298E+01
rms(prec ) = 0.73505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8309
1.6981 0.5241 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24968445
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405086.33016538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.93860126
PAW double counting = 60363.85620128 -58734.43291203
entropy T*S EENTRO = -0.00362974
eigenvalues EBANDS = -2480.08082315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.42343620 eV
energy without entropy = -428.41980646 energy(sigma->0) = -428.42222629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) :-0.4202854E+02 (-0.4490431E+01)
number of electron 674.0000010 magnetization 59.6874187
augmentation part 199.3320791 magnetization 46.9982292
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.442090 electrons x Angstroem
Tr[quadrupol] -14311.163997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.174474 eV
added-field ion interaction -20.287197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75616E+01 rms(broyden)= 0.75613E+01
rms(prec ) = 0.10544E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
2.1556 0.7295 0.3053 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.19066596
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404878.42681591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.71039932
PAW double counting = 61223.51750093 -59601.91863651
entropy T*S EENTRO = 0.00820352
eigenvalues EBANDS = -2692.91290181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -470.45197740 eV
energy without entropy = -470.46018092 energy(sigma->0) = -470.45471191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10513
total energy-change (2. order) : 0.7358430E+02 (-0.4648789E+01)
number of electron 674.0000011 magnetization 57.8727460
augmentation part 201.5620001 magnetization 38.9657907
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.246953 electrons x Angstroem
Tr[quadrupol] -14319.067803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045489 eV
added-field ion interaction 10.358823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45232E+01 rms(broyden)= 0.45228E+01
rms(prec ) = 0.52355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
2.3048 0.7423 0.3314 0.2657 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.96567200
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405045.19544821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.62868787
PAW double counting = 62327.62867651 -60715.90304611
entropy T*S EENTRO = 0.00182131
eigenvalues EBANDS = -2476.37364988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.86767942 eV
energy without entropy = -396.86950072 energy(sigma->0) = -396.86828652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9634
total energy-change (2. order) : 0.2137490E+02 (-0.8083826E+00)
number of electron 674.0000011 magnetization 56.8982289
augmentation part 201.5132819 magnetization 41.2225771
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.304443 electrons x Angstroem
Tr[quadrupol] -14319.281599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002712 eV
added-field ion interaction 2.529101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23329E+01 rms(broyden)= 0.23328E+01
rms(prec ) = 0.25356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
1.9900 0.7869 0.7869 0.3002 0.3002 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.17872669
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405087.59077473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.24335379
PAW double counting = 62863.42265589 -61255.00871223
entropy T*S EENTRO = 0.01045917
eigenvalues EBANDS = -2401.12809201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.49277632 eV
energy without entropy = -375.50323550 energy(sigma->0) = -375.49626271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) : 0.9573738E-01 (-0.6539458E+00)
number of electron 674.0000011 magnetization 55.8427860
augmentation part 201.1662926 magnetization 39.7562362
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.189324 electrons x Angstroem
Tr[quadrupol] -14317.467936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001049 eV
added-field ion interaction 2.137649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16798E+01 rms(broyden)= 0.16797E+01
rms(prec ) = 0.19038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
1.9556 0.8149 0.8149 0.5569 0.2811 0.2811 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78893815
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405061.55339188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.01905561
PAW double counting = 62051.37181373 -60432.14408855
entropy T*S EENTRO = -0.00107331
eigenvalues EBANDS = -2437.25789980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.39703894 eV
energy without entropy = -375.39596563 energy(sigma->0) = -375.39668117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10046
total energy-change (2. order) :-0.1981221E+01 (-0.2092216E+00)
number of electron 674.0000011 magnetization 54.1330171
augmentation part 200.9710279 magnetization 38.2201198
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.038489 electrons x Angstroem
Tr[quadrupol] -14317.926751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 0.319737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12983E+01 rms(broyden)= 0.12983E+01
rms(prec ) = 0.13668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
2.0036 0.9141 0.9141 0.7067 0.2936 0.2936 0.1072 0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97203091
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405082.65776339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.46415291
PAW double counting = 62071.83977077 -60452.03501306
entropy T*S EENTRO = -0.00601115
eigenvalues EBANDS = -2414.33503411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37826001 eV
energy without entropy = -377.37224887 energy(sigma->0) = -377.37625630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3581217E+01 (-0.1133526E+00)
number of electron 674.0000011 magnetization 51.8253654
augmentation part 200.7905444 magnetization 35.2427329
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.137912 electrons x Angstroem
Tr[quadrupol] -14318.848226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction -1.557157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11853E+01 rms(broyden)= 0.11852E+01
rms(prec ) = 0.13479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6656
2.0045 1.0273 1.0273 0.6522 0.3761 0.2867 0.2867 0.1072 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09462447
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405124.32780210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.75984730
PAW double counting = 62223.05659246 -60603.96617204
entropy T*S EENTRO = -0.00524765
eigenvalues EBANDS = -2370.95092700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.95947746 eV
energy without entropy = -380.95422981 energy(sigma->0) = -380.95772824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.5361702E+01 (-0.1701255E+00)
number of electron 674.0000011 magnetization 49.2406473
augmentation part 200.5245468 magnetization 33.0691184
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.162678 electrons x Angstroem
Tr[quadrupol] -14319.786338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000774 eV
added-field ion interaction -2.807531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10969E+01 rms(broyden)= 0.10969E+01
rms(prec ) = 0.13104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
1.9521 1.2611 1.2611 0.6306 0.5774 0.5774 0.2864 0.2864 0.1072 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84403235
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405167.74273431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16124254
PAW double counting = 62180.17834698 -60559.37582948
entropy T*S EENTRO = 0.00046608
eigenvalues EBANDS = -2330.76631071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.32117945 eV
energy without entropy = -386.32164553 energy(sigma->0) = -386.32133481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.5042829E+01 (-0.2176714E+00)
number of electron 674.0000011 magnetization 46.6044959
augmentation part 200.2014527 magnetization 31.4637939
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.051873 electrons x Angstroem
Tr[quadrupol] -14320.641500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -0.740462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83547E+00 rms(broyden)= 0.83544E+00
rms(prec ) = 0.88265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
1.8269 1.4881 1.4881 0.9455 0.5814 0.5814 0.1072 0.2882 0.2882 0.2603
0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.91179670
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405198.62784864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.05019188
PAW double counting = 62040.90748045 -60417.74917986
entropy T*S EENTRO = 0.00444944
eigenvalues EBANDS = -2306.24050569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.36400861 eV
energy without entropy = -391.36845805 energy(sigma->0) = -391.36549176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10649
total energy-change (2. order) :-0.4128691E+01 (-0.8498013E-01)
number of electron 674.0000011 magnetization 45.3225751
augmentation part 200.1031129 magnetization 30.7665474
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.023580 electrons x Angstroem
Tr[quadrupol] -14321.403399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.055178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67456E+00 rms(broyden)= 0.67453E+00
rms(prec ) = 0.69781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
1.7070 1.7070 1.3604 1.0177 0.5448 0.5448 0.5304 0.1072 0.2870 0.2870
0.2546 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70749988
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405219.72531812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.09412150
PAW double counting = 61983.49441280 -60359.47243023
entropy T*S EENTRO = -0.00104491
eigenvalues EBANDS = -2287.96954787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.49269984 eV
energy without entropy = -395.49165493 energy(sigma->0) = -395.49235153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.1177540E+01 (-0.2343959E-01)
number of electron 674.0000011 magnetization 42.1355049
augmentation part 200.0856034 magnetization 27.9213737
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.013966 electrons x Angstroem
Tr[quadrupol] -14321.614020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.050657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62252E+00 rms(broyden)= 0.62251E+00
rms(prec ) = 0.64075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
2.0866 2.0866 0.9338 0.9338 0.7685 0.7685 0.7052 0.1072 0.2874 0.2874
0.3093 0.2442 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60167464
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405223.79392355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.31659739
PAW double counting = 61980.20203642 -60356.26285678
entropy T*S EENTRO = -0.00427876
eigenvalues EBANDS = -2284.10909592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.67023945 eV
energy without entropy = -396.66596069 energy(sigma->0) = -396.66881320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.2948344E+01 (-0.7651262E-01)
number of electron 674.0000011 magnetization 38.9368203
augmentation part 200.1187196 magnetization 25.8165599
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.021946 electrons x Angstroem
Tr[quadrupol] -14321.866278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.210561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60047E+00 rms(broyden)= 0.60046E+00
rms(prec ) = 0.62113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7605
2.3750 2.2395 0.9934 0.9934 0.7927 0.7927 0.6868 0.1072 0.3890 0.2875
0.2875 0.2723 0.2023 0.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86288475
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405225.00508406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.34034681
PAW double counting = 61950.22377200 -60326.36461728
entropy T*S EENTRO = -0.01343315
eigenvalues EBANDS = -2284.04205967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.61858349 eV
energy without entropy = -399.60515034 energy(sigma->0) = -399.61410577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11889
total energy-change (2. order) :-0.2517058E+01 (-0.8006181E-01)
number of electron 674.0000011 magnetization 36.2800099
augmentation part 200.1571893 magnetization 24.4574092
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.078709 electrons x Angstroem
Tr[quadrupol] -14321.890667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -2.062884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54669E+00 rms(broyden)= 0.54668E+00
rms(prec ) = 0.57343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7433
2.4124 2.2979 1.0387 1.0387 0.8424 0.8424 0.5038 0.5038 0.1072 0.2875
0.2875 0.3254 0.2540 0.2037 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58927290
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405222.45173548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.67776540
PAW double counting = 61906.29159617 -60282.29990557
entropy T*S EENTRO = -0.02088389
eigenvalues EBANDS = -2285.30135840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.13564177 eV
energy without entropy = -402.11475788 energy(sigma->0) = -402.12868048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11582
total energy-change (2. order) :-0.2323566E+01 (-0.5247255E-01)
number of electron 674.0000011 magnetization 30.9169308
augmentation part 200.1497922 magnetization 20.2480866
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.085674 electrons x Angstroem
Tr[quadrupol] -14321.950182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -3.267925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49222E+00 rms(broyden)= 0.49221E+00
rms(prec ) = 0.50285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8166
2.9348 2.0759 1.3569 1.3569 0.9555 0.9555 0.5753 0.5753 0.6092 0.1072
0.2874 0.2874 0.3271 0.2515 0.2027 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38419798
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405217.49230902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.88367786
PAW double counting = 61874.72893242 -60250.60561231
entropy T*S EENTRO = -0.01850991
eigenvalues EBANDS = -2289.71919197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.45920784 eV
energy without entropy = -404.44069792 energy(sigma->0) = -404.45303787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13146
total energy-change (2. order) :-0.3774056E+01 (-0.1521970E+00)
number of electron 674.0000011 magnetization 23.4105782
augmentation part 200.0772588 magnetization 14.6059530
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.053762 electrons x Angstroem
Tr[quadrupol] -14322.203465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -2.371479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45334E+00 rms(broyden)= 0.45333E+00
rms(prec ) = 0.47443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
5.5112 2.0259 1.6169 1.6169 0.9460 0.9460 0.6961 0.5904 0.5904 0.1072
0.3987 0.2873 0.2873 0.3145 0.2501 0.2031 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28077433
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405209.48060644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.79473980
PAW double counting = 61854.62417800 -60230.86588677
entropy T*S EENTRO = -0.01152374
eigenvalues EBANDS = -2298.95454651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.23326424 eV
energy without entropy = -408.22174049 energy(sigma->0) = -408.22942299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13860
total energy-change (2. order) :-0.3209983E+01 (-0.2081955E+00)
number of electron 674.0000011 magnetization 22.4758425
augmentation part 200.0371247 magnetization 17.3525722
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.019131 electrons x Angstroem
Tr[quadrupol] -14322.440374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.729735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61924E+00 rms(broyden)= 0.61922E+00
rms(prec ) = 0.66753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9413
5.6794 2.0542 1.6422 1.6422 0.9482 0.9482 0.6918 0.5944 0.5944 0.4112
0.1072 0.2873 0.2873 0.3173 0.2500 0.2031 0.2051 0.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92259208
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405190.91499166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12313185
PAW double counting = 61808.99703006 -60185.92443593
entropy T*S EENTRO = -0.02459822
eigenvalues EBANDS = -2319.00158290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44324762 eV
energy without entropy = -411.41864940 energy(sigma->0) = -411.43504822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.1222683E+01 (-0.5963032E-02)
number of electron 674.0000011 magnetization 22.7015777
augmentation part 200.0172469 magnetization 18.0525361
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.028683 electrons x Angstroem
Tr[quadrupol] -14322.327373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.094066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56220E+00 rms(broyden)= 0.56220E+00
rms(prec ) = 0.59020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
5.6382 2.0339 1.6239 1.6239 0.9448 0.9448 0.7009 0.5924 0.5924 0.4180
0.1072 0.2873 0.2873 0.3188 0.2502 0.2030 0.2054 0.2090 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55824790
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405185.89849168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86720174
PAW double counting = 61795.46804327 -60172.48442025
entropy T*S EENTRO = -0.02373721
eigenvalues EBANDS = -2323.53238111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66593021 eV
energy without entropy = -412.64219301 energy(sigma->0) = -412.65801781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.1616499E+00 (-0.1076869E-02)
number of electron 674.0000011 magnetization 23.1729203
augmentation part 200.0201519 magnetization 18.3930825
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.027158 electrons x Angstroem
Tr[quadrupol] -14322.350565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.035904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56182E+00 rms(broyden)= 0.56182E+00
rms(prec ) = 0.59222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8794
5.5790 2.0410 1.6120 1.6120 0.9413 0.9413 0.5529 0.7072 0.5920 0.5920
0.4258 0.2872 0.2872 0.3206 0.1072 0.2500 0.2030 0.2053 0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61641183
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405187.49883064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70644839
PAW double counting = 61799.53269466 -60176.54000299
entropy T*S EENTRO = -0.02470209
eigenvalues EBANDS = -2321.99920640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.82758014 eV
energy without entropy = -412.80287805 energy(sigma->0) = -412.81934611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) : 0.1266073E+00 (-0.5053603E-03)
number of electron 674.0000011 magnetization 24.3204668
augmentation part 200.0174246 magnetization 19.2782593
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.027588 electrons x Angstroem
Tr[quadrupol] -14322.398530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.052326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55483E+00 rms(broyden)= 0.55483E+00
rms(prec ) = 0.58541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
5.5056 2.0687 1.5050 1.5936 1.5936 0.9350 0.9350 0.7065 0.5896 0.5896
0.1072 0.3506 0.3506 0.3895 0.2874 0.2874 0.3144 0.2504 0.2030 0.2053
0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59998941
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405190.30054649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83624639
PAW double counting = 61803.30212003 -60180.26948934
entropy T*S EENTRO = -0.02635989
eigenvalues EBANDS = -2319.22254000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70097279 eV
energy without entropy = -412.67461290 energy(sigma->0) = -412.69218616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) : 0.2027613E+00 (-0.1706218E-02)
number of electron 674.0000011 magnetization 28.3915364
augmentation part 200.0174950 magnetization 22.6728816
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.032086 electrons x Angstroem
Tr[quadrupol] -14322.474775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.223872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53345E+00 rms(broyden)= 0.53345E+00
rms(prec ) = 0.56283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
5.7419 3.6398 2.0697 1.5666 1.5666 0.9166 0.9166 0.6777 0.6220 0.6220
0.6098 0.6098 0.1072 0.3882 0.2873 0.2873 0.3158 0.2515 0.2414 0.2045
0.2033 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42843582
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405195.29283784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06640326
PAW double counting = 61808.05737679 -60184.94934445
entropy T*S EENTRO = -0.02857097
eigenvalues EBANDS = -2314.15928121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49821149 eV
energy without entropy = -412.46964052 energy(sigma->0) = -412.48868783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14961
total energy-change (2. order) : 0.3203729E+00 (-0.1216393E-01)
number of electron 674.0000011 magnetization 32.3156892
augmentation part 200.0665679 magnetization 24.2328017
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.055936 electrons x Angstroem
Tr[quadrupol] -14322.594459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -2.133599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51517E+00 rms(broyden)= 0.51516E+00
rms(prec ) = 0.54821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
5.9355 5.4573 2.0292 1.5745 1.5745 0.9123 0.9123 0.7536 0.7536 0.6534
0.6047 0.6047 0.4490 0.1072 0.2873 0.2873 0.3242 0.2543 0.2543 0.2267
0.2031 0.2047 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51864701
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405204.30798424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69265206
PAW double counting = 61829.35714395 -60206.34756423
entropy T*S EENTRO = -0.01432648
eigenvalues EBANDS = -2304.45601374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.17783856 eV
energy without entropy = -412.16351208 energy(sigma->0) = -412.17306307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15436
total energy-change (2. order) : 0.1900531E-01 (-0.1423487E-01)
number of electron 674.0000011 magnetization 37.1561513
augmentation part 200.0955078 magnetization 27.6364026
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.072734 electrons x Angstroem
Tr[quadrupol] -14322.626314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -2.774339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57759E+00 rms(broyden)= 0.57758E+00
rms(prec ) = 0.60110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
6.9803 5.7557 1.9985 1.6014 1.6014 0.9398 0.9398 0.7837 0.7837 0.6003
0.6003 0.6371 0.4782 0.1072 0.2873 0.2873 0.3259 0.2533 0.2533 0.2458
0.2049 0.2031 0.1720 0.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.87784431
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405207.39726821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11234953
PAW double counting = 61859.89529273 -60237.23509847
entropy T*S EENTRO = -0.00999186
eigenvalues EBANDS = -2300.78156837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15883325 eV
energy without entropy = -412.14884139 energy(sigma->0) = -412.15550263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14283
total energy-change (2. order) : 0.6027981E+00 (-0.7878161E-02)
number of electron 674.0000011 magnetization 23.6908724
augmentation part 200.0776898 magnetization 13.3390687
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.081239 electrons x Angstroem
Tr[quadrupol] -14322.752269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -3.098767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79899E+00 rms(broyden)= 0.79899E+00
rms(prec ) = 0.81620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
8.2038 1.8542 1.8542 2.0732 1.5683 1.5683 0.9237 0.9237 0.8063 0.8063
0.7167 0.5892 0.5892 0.6004 0.1072 0.2874 0.2874 0.3484 0.3049 0.2571
0.2484 0.2051 0.2031 0.1744 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55337766
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405215.31986698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11770626
PAW double counting = 61906.65780901 -60284.35547804
entropy T*S EENTRO = 0.00388651
eigenvalues EBANDS = -2292.59307663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55603510 eV
energy without entropy = -411.55992162 energy(sigma->0) = -411.55733061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17130
total energy-change (2. order) :-0.1759978E+01 (-0.7843126E-01)
number of electron 674.0000011 magnetization 18.1765658
augmentation part 200.1319706 magnetization 11.5136118
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.056023 electrons x Angstroem
Tr[quadrupol] -14321.806435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -2.136927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49754E+00 rms(broyden)= 0.49752E+00
rms(prec ) = 0.51941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
10.6380 2.2457 2.2457 2.1128 1.6669 1.6669 0.9719 0.9719 0.8604 0.8604
0.5843 0.5843 0.6178 0.6178 0.4315 0.1072 0.2874 0.2874 0.3361 0.3050
0.2561 0.2487 0.2049 0.2032 0.1741 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51531875
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405166.64364799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68302546
PAW double counting = 61753.64336280 -60130.79571033
entropy T*S EENTRO = -0.02490395
eigenvalues EBANDS = -2342.07306475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31601291 eV
energy without entropy = -413.29110896 energy(sigma->0) = -413.30771159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16212
total energy-change (2. order) :-0.4246468E+00 (-0.2487704E-01)
number of electron 674.0000011 magnetization 11.7741164
augmentation part 200.1161649 magnetization 7.6982296
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.022653 electrons x Angstroem
Tr[quadrupol] -14320.847131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.661306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54705E+00 rms(broyden)= 0.54703E+00
rms(prec ) = 0.56143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
14.2191 2.2511 2.2511 2.1553 1.7364 1.7364 1.0637 1.0637 0.8399 0.8399
0.5797 0.5797 0.5927 0.5927 0.5399 0.1072 0.3485 0.2873 0.2873 0.3080
0.2570 0.2570 0.2470 0.2049 0.2031 0.1742 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99101712
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405127.68831658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95807641
PAW double counting = 61697.51878880 -60074.84347601
entropy T*S EENTRO = -0.02480493
eigenvalues EBANDS = -2382.03155164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74065972 eV
energy without entropy = -413.71585479 energy(sigma->0) = -413.73239141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15843
total energy-change (2. order) :-0.8824345E+00 (-0.1910323E-01)
number of electron 674.0000011 magnetization 5.3417916
augmentation part 200.1202533 magnetization 3.5292155
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.016863 electrons x Angstroem
Tr[quadrupol] -14320.009688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.441971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48377E+00 rms(broyden)= 0.48376E+00
rms(prec ) = 0.49917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
17.7813 2.1032 2.1032 2.1765 1.7644 1.7644 1.1583 1.1583 0.7986 0.7986
0.5924 0.5924 0.6089 0.6089 0.5628 0.1072 0.3623 0.2873 0.2873 0.3193
0.2896 0.2599 0.2485 0.2050 0.2031 0.1883 0.1749 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09430053
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405091.29387853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78384837
PAW double counting = 61659.86952689 -60037.45186688
entropy T*S EENTRO = 0.00730674
eigenvalues EBANDS = -2419.01193845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62309424 eV
energy without entropy = -414.63040098 energy(sigma->0) = -414.62552982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15146
total energy-change (2. order) :-0.7210325E+00 (-0.1311192E-01)
number of electron 674.0000011 magnetization 4.6555269
augmentation part 200.1578654 magnetization 3.7089729
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.047496 electrons x Angstroem
Tr[quadrupol] -14319.286178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 0.536278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23017E+00 rms(broyden)= 0.23016E+00
rms(prec ) = 0.24534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
18.0679 2.0929 2.0929 2.1693 1.7553 1.7553 1.1727 1.1727 0.7886 0.7886
0.5934 0.5934 0.6136 0.6136 0.5586 0.3579 0.2873 0.2873 0.1072 0.3146
0.2753 0.2664 0.2486 0.2050 0.2030 0.1868 0.1745 0.1595 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18855022
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405058.96587091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78429663
PAW double counting = 61634.94085592 -60012.79192761
entropy T*S EENTRO = 0.00987265
eigenvalues EBANDS = -2450.88951077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34412675 eV
energy without entropy = -415.35399940 energy(sigma->0) = -415.34741763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10530
total energy-change (2. order) :-0.3068266E+00 (-0.3364628E-03)
number of electron 674.0000011 magnetization 4.4653671
augmentation part 200.1662555 magnetization 3.6582031
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.048050 electrons x Angstroem
Tr[quadrupol] -14319.173687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 0.542531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21195E+00 rms(broyden)= 0.21195E+00
rms(prec ) = 0.22602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
18.1266 2.1605 2.1605 2.1080 1.7320 1.7320 1.1852 1.1852 0.7528 0.7528
0.5602 0.5602 0.6426 0.6426 0.5868 0.5868 0.5598 0.1072 0.3560 0.2873
0.2873 0.3139 0.2892 0.2563 0.2483 0.2049 0.2032 0.1892 0.1742 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19480111
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405054.59490090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44422927
PAW double counting = 61641.40198247 -60019.34591363
entropy T*S EENTRO = 0.00764307
eigenvalues EBANDS = -2455.13840185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65095335 eV
energy without entropy = -415.65859643 energy(sigma->0) = -415.65350104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.1716748E+00 (-0.4177280E-03)
number of electron 674.0000011 magnetization 3.7171332
augmentation part 200.1740857 magnetization 2.9931714
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.058056 electrons x Angstroem
Tr[quadrupol] -14319.105291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 2.907337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19523E+00 rms(broyden)= 0.19523E+00
rms(prec ) = 0.20937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
19.3386 2.1206 2.1206 1.8620 1.7892 1.7892 1.2744 1.2744 1.0016 1.0016
0.6997 0.6997 0.6402 0.6402 0.6051 0.6051 0.5744 0.1072 0.3655 0.2874
0.2874 0.3307 0.3006 0.2733 0.2523 0.2474 0.2049 0.2032 0.1893 0.1742
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.55957605
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405048.63494759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24090950
PAW double counting = 61666.48305846 -60044.63487104
entropy T*S EENTRO = 0.00671907
eigenvalues EBANDS = -2463.22267973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82262817 eV
energy without entropy = -415.82934725 energy(sigma->0) = -415.82486787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13511
total energy-change (2. order) :-0.4114407E+00 (-0.2130304E-02)
number of electron 674.0000011 magnetization 2.5079527
augmentation part 200.2013265 magnetization 2.0008864
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.051624 electrons x Angstroem
Tr[quadrupol] -14318.394897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 1.353021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15777E+00 rms(broyden)= 0.15777E+00
rms(prec ) = 0.16795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
21.0362 2.1127 2.1127 1.8752 1.8752 1.5826 1.5826 1.5337 1.0068 1.0068
0.7300 0.7300 0.6306 0.6306 0.5729 0.5729 0.5950 0.4806 0.1072 0.2874
0.2874 0.3515 0.3091 0.2899 0.2551 0.2482 0.2049 0.2032 0.1897 0.1940
0.1741 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00528088
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405028.05725555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69207279
PAW double counting = 61729.65533931 -60108.40572753
entropy T*S EENTRO = 0.00318291
eigenvalues EBANDS = -2481.50656881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23406889 eV
energy without entropy = -416.23725180 energy(sigma->0) = -416.23512986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12965
total energy-change (2. order) :-0.2121776E+00 (-0.1537012E-02)
number of electron 674.0000011 magnetization 1.4626577
augmentation part 200.2284039 magnetization 1.2382060
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.057093 electrons x Angstroem
Tr[quadrupol] -14317.802759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 0.474285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12170E+00 rms(broyden)= 0.12169E+00
rms(prec ) = 0.13068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
22.1500 2.3129 2.3129 1.8172 1.8172 1.6532 1.6532 1.4345 1.0452 1.0452
0.7866 0.7866 0.6333 0.6333 0.6287 0.5508 0.5508 0.5406 0.1072 0.3637
0.2874 0.2874 0.3284 0.3057 0.2709 0.2549 0.2481 0.2049 0.2032 0.1892
0.1738 0.1738 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12652778
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -405008.64531126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34426941
PAW double counting = 61754.01550350 -60133.08347533
entropy T*S EENTRO = 0.00062599
eigenvalues EBANDS = -2499.58399363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44624644 eV
energy without entropy = -416.44687244 energy(sigma->0) = -416.44645511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11896
total energy-change (2. order) :-0.1216059E+00 (-0.8434730E-03)
number of electron 674.0000011 magnetization 1.1662320
augmentation part 200.2452003 magnetization 1.1737856
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.099462 electrons x Angstroem
Tr[quadrupol] -14317.497409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction 4.090597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95051E-01 rms(broyden)= 0.95049E-01
rms(prec ) = 0.98275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
22.3563 2.3995 2.3995 1.8202 1.8202 1.6355 1.6355 1.4297 1.1142 1.1142
0.8478 0.8478 0.6292 0.6292 0.6420 0.5403 0.5403 0.5611 0.5611 0.1072
0.3506 0.2874 0.2874 0.3143 0.2910 0.2690 0.2543 0.2481 0.2049 0.2032
0.1892 0.1742 0.1686 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.74264517
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404992.90466551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13194346
PAW double counting = 61754.84119351 -60133.95151142
entropy T*S EENTRO = 0.00025157
eigenvalues EBANDS = -2518.80731624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56785237 eV
energy without entropy = -416.56810393 energy(sigma->0) = -416.56793622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11535
total energy-change (2. order) :-0.1307672E+00 (-0.6883283E-03)
number of electron 674.0000011 magnetization 0.9575932
augmentation part 200.2458322 magnetization 1.0250679
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.117741 electrons x Angstroem
Tr[quadrupol] -14317.214214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction 6.598852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79819E-01 rms(broyden)= 0.79817E-01
rms(prec ) = 0.81864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
22.7324 2.5193 2.5193 1.8352 1.8352 1.6159 1.5163 1.5163 0.9462 0.9462
0.9808 0.9071 0.9071 0.6358 0.6358 0.6416 0.6416 0.5741 0.5741 0.1072
0.3805 0.3566 0.2874 0.2874 0.3103 0.2912 0.2583 0.2522 0.2478 0.2049
0.2032 0.1893 0.1742 0.1684 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.25078435
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404981.70917098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97361123
PAW double counting = 61756.83266684 -60135.85879070
entropy T*S EENTRO = -0.00055461
eigenvalues EBANDS = -2532.56677287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69861962 eV
energy without entropy = -416.69806501 energy(sigma->0) = -416.69843475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12197
total energy-change (2. order) :-0.7361083E-01 (-0.1101060E-02)
number of electron 674.0000011 magnetization 0.6470630
augmentation part 200.2405209 magnetization 0.7368574
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.115771 electrons x Angstroem
Tr[quadrupol] -14316.709107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction 6.833891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78975E-01 rms(broyden)= 0.78973E-01
rms(prec ) = 0.88677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
23.3910 2.5275 2.5275 2.2839 1.8663 1.8663 1.4463 1.4463 1.2960 1.0380
1.0380 0.7988 0.7988 0.6296 0.6296 0.6579 0.6579 0.5638 0.5638 0.4791
0.1072 0.3550 0.2874 0.2874 0.3126 0.3056 0.2793 0.2563 0.2483 0.2483
0.2049 0.2032 0.1893 0.1742 0.1680 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.48583612
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404967.92088151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89755531
PAW double counting = 61752.83816279 -60131.64160945
entropy T*S EENTRO = -0.00121083
eigenvalues EBANDS = -2546.80968997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77223045 eV
energy without entropy = -416.77101962 energy(sigma->0) = -416.77182684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11439
total energy-change (2. order) :-0.8653228E-01 (-0.6471035E-03)
number of electron 674.0000011 magnetization 0.5117581
augmentation part 200.2429548 magnetization 0.6334274
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.117575 electrons x Angstroem
Tr[quadrupol] -14316.367354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 6.940336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56847E-01 rms(broyden)= 0.56846E-01
rms(prec ) = 0.61826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
23.7207 2.8417 2.5348 2.5348 1.8714 1.8714 1.4481 1.4481 1.3893 1.1004
1.1004 0.8159 0.8159 0.6823 0.6823 0.6228 0.6228 0.5624 0.5624 0.5260
0.4729 0.1072 0.3551 0.2874 0.2874 0.3160 0.3033 0.2753 0.2551 0.2474
0.2437 0.2049 0.2032 0.1893 0.1742 0.1681 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.59226945
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404957.58019154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81305555
PAW double counting = 61739.87349136 -60118.45986482
entropy T*S EENTRO = -0.00081921
eigenvalues EBANDS = -2557.47631062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85876273 eV
energy without entropy = -416.85794352 energy(sigma->0) = -416.85848966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11834
total energy-change (2. order) :-0.1180473E+00 (-0.7932538E-03)
number of electron 674.0000011 magnetization 0.4492361
augmentation part 200.2440226 magnetization 0.5476564
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.118950 electrons x Angstroem
Tr[quadrupol] -14316.069969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction 6.666627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58587E-01 rms(broyden)= 0.58585E-01
rms(prec ) = 0.62736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
23.7695 3.9363 1.8716 1.8716 2.1570 2.1570 1.9307 1.4674 1.4674 1.1185
1.1185 0.8443 0.8443 0.7375 0.7375 0.6255 0.6255 0.5702 0.5702 0.6066
0.5195 0.1072 0.2874 0.2874 0.3492 0.3492 0.3143 0.2950 0.2720 0.2541
0.2477 0.2418 0.2049 0.2032 0.1893 0.1742 0.1681 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.31855037
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404948.50298644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69698397
PAW double counting = 61732.09875978 -60110.53971876
entropy T*S EENTRO = -0.00020873
eigenvalues EBANDS = -2566.42779733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97681003 eV
energy without entropy = -416.97660130 energy(sigma->0) = -416.97674045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.3191890E-01 (-0.6979291E-03)
number of electron 674.0000011 magnetization 0.2696085
augmentation part 200.2414193 magnetization 0.3294955
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.114039 electrons x Angstroem
Tr[quadrupol] -14315.760795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction 6.051111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51099E-01 rms(broyden)= 0.51098E-01
rms(prec ) = 0.54647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
23.8377 4.8755 2.1513 2.1513 2.1439 1.8657 1.8657 1.4958 1.4958 1.0593
1.0593 0.8597 0.8597 0.8548 0.8548 0.6302 0.6302 0.6472 0.5633 0.5633
0.5246 0.5049 0.1072 0.2874 0.2874 0.3556 0.3391 0.3112 0.2966 0.2686
0.2543 0.2475 0.2418 0.2049 0.2032 0.1893 0.1742 0.1681 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.70306809
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404940.13650304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64766055
PAW double counting = 61739.45729244 -60117.94640942
entropy T*S EENTRO = -0.00056762
eigenvalues EBANDS = -2574.11287703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00872893 eV
energy without entropy = -417.00816130 energy(sigma->0) = -417.00853972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11886
total energy-change (2. order) :-0.7246319E-01 (-0.6524256E-03)
number of electron 674.0000011 magnetization 0.1187546
augmentation part 200.2422196 magnetization 0.1682868
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.102508 electrons x Angstroem
Tr[quadrupol] -14315.522438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction 5.133438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31124E-01 rms(broyden)= 0.31122E-01
rms(prec ) = 0.32735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
23.9461 5.5333 2.3803 2.3803 2.1240 1.8619 1.8619 1.4754 1.4754 1.0420
1.0420 0.9378 0.9378 0.8367 0.8367 0.6965 0.6315 0.6315 0.5596 0.5596
0.5338 0.5338 0.1072 0.3919 0.2874 0.2874 0.3571 0.3357 0.3104 0.2933
0.2686 0.2542 0.2474 0.2419 0.2049 0.2032 0.1893 0.1742 0.1681 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.78546868
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404933.61784080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55231186
PAW double counting = 61740.15295432 -60118.72189772
entropy T*S EENTRO = -0.00042426
eigenvalues EBANDS = -2579.61137130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08119211 eV
energy without entropy = -417.08076785 energy(sigma->0) = -417.08105069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12002
total energy-change (2. order) :-0.1070899E+00 (-0.6660425E-03)
number of electron 674.0000011 magnetization 0.0232086
augmentation part 200.2471586 magnetization 0.0623055
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.088506 electrons x Angstroem
Tr[quadrupol] -14315.303187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction 4.168158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23098E-01 rms(broyden)= 0.23097E-01
rms(prec ) = 0.26182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
24.0385 6.8307 2.4723 2.4723 2.1384 1.8644 1.8644 1.4712 1.4712 1.1798
1.1798 1.0029 1.0029 0.8218 0.8218 0.6314 0.6314 0.6915 0.6394 0.6394
0.5608 0.5608 0.5149 0.1072 0.2874 0.2874 0.3706 0.3539 0.3148 0.2953
0.2953 0.2676 0.2542 0.2475 0.2416 0.2049 0.2032 0.1893 0.1742 0.1681
0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.82026679
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404927.55365526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43263866
PAW double counting = 61737.73344051 -60116.33652465
entropy T*S EENTRO = -0.00026055
eigenvalues EBANDS = -2584.66379462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18828201 eV
energy without entropy = -417.18802147 energy(sigma->0) = -417.18819516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11614
total energy-change (2. order) :-0.6467973E-01 (-0.4117789E-03)
number of electron 674.0000011 magnetization -0.0221064
augmentation part 200.2452064 magnetization 0.0134978
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.076110 electrons x Angstroem
Tr[quadrupol] -14315.174232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 3.357303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19830E-01 rms(broyden)= 0.19829E-01
rms(prec ) = 0.22382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
24.0350 8.4998 2.4092 2.4092 2.3082 1.8659 1.8659 1.4830 1.4830 1.2795
1.2795 1.0289 1.0289 0.8352 0.8352 0.6322 0.6322 0.6847 0.6721 0.6721
0.5618 0.5618 0.5256 0.1072 0.4223 0.2874 0.2874 0.3546 0.3349 0.3106
0.2948 0.2766 0.2659 0.2539 0.2475 0.2417 0.2049 0.2032 0.1893 0.1742
0.1681 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.00947120
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404924.75659007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37702974
PAW double counting = 61736.21204242 -60114.77545315
entropy T*S EENTRO = -0.00005152
eigenvalues EBANDS = -2586.69901745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25296174 eV
energy without entropy = -417.25291022 energy(sigma->0) = -417.25294456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.6028706E-01 (-0.2472986E-03)
number of electron 674.0000011 magnetization -0.0415949
augmentation part 200.2429664 magnetization -0.0104736
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.065629 electrons x Angstroem
Tr[quadrupol] -14315.096133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 2.699154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12686E-01 rms(broyden)= 0.12685E-01
rms(prec ) = 0.14291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
24.0585 9.9320 2.4374 2.4374 2.3476 1.8649 1.8649 1.4821 1.4821 1.2988
1.2988 1.0321 1.0321 0.8496 0.8496 0.7260 0.7260 0.6338 0.6338 0.7100
0.5601 0.5601 0.5906 0.5291 0.1072 0.3710 0.3568 0.2874 0.2874 0.3167
0.3091 0.2945 0.2032 0.2049 0.2683 0.2548 0.2417 0.2506 0.2473 0.1893
0.1742 0.1681 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35136566
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404923.33266197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32382269
PAW double counting = 61737.75809369 -60116.31882282
entropy T*S EENTRO = -0.00012991
eigenvalues EBANDS = -2587.47452326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31324880 eV
energy without entropy = -417.31311889 energy(sigma->0) = -417.31320550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11013
total energy-change (2. order) :-0.5655920E-01 (-0.1101094E-03)
number of electron 674.0000011 magnetization -0.1148795
augmentation part 200.2418468 magnetization -0.0893275
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.058913 electrons x Angstroem
Tr[quadrupol] -14315.065926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 2.247153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92100E-02 rms(broyden)= 0.92097E-02
rms(prec ) = 0.98075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
24.2326 10.7089 2.5919 2.5919 2.3105 1.8634 1.8634 1.6047 1.4763 1.4763
1.0030 1.0030 1.0283 1.0283 0.8276 0.8276 0.7342 0.7342 0.6338 0.6338
0.5600 0.5600 0.5924 0.5924 0.4574 0.1072 0.2874 0.2874 0.3616 0.3499
0.3125 0.3066 0.2938 0.2680 0.2049 0.2032 0.2542 0.2476 0.2413 0.2438
0.1893 0.1742 0.1681 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89938961
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404922.87943986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26848055
PAW double counting = 61737.90726439 -60116.48320560
entropy T*S EENTRO = -0.00011699
eigenvalues EBANDS = -2587.46178720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36980800 eV
energy without entropy = -417.36969101 energy(sigma->0) = -417.36976900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.3690660E-01 (-0.4860190E-04)
number of electron 674.0000011 magnetization -0.1354726
augmentation part 200.2429111 magnetization -0.1000644
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.052638 electrons x Angstroem
Tr[quadrupol] -14315.056749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 1.850758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87013E-02 rms(broyden)= 0.87010E-02
rms(prec ) = 0.90065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
24.2900 11.2626 2.7780 2.7780 1.7856 1.7856 1.7871 1.6799 1.6799 0.8527
0.8527 0.8485 0.8485 0.6868 0.6868 0.5933 0.5933 0.6079 0.6079 0.4825
0.4059 0.4059 0.1323 0.3687 0.3484 0.3358 0.1646 0.1682 0.1750 0.3120
0.1896 0.2072 0.2026 0.2912 0.2912 0.2684 0.2538 0.2470 0.2427 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50301472
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404922.88483783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22932376
PAW double counting = 61737.14155951 -60115.73963925
entropy T*S EENTRO = -0.00021162
eigenvalues EBANDS = -2587.03553100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40671460 eV
energy without entropy = -417.40650298 energy(sigma->0) = -417.40664406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9523
total energy-change (2. order) :-0.1333498E-01 (-0.1354478E-04)
number of electron 674.0000011 magnetization -0.0855945
augmentation part 200.2429701 magnetization -0.0451240
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.046816 electrons x Angstroem
Tr[quadrupol] -14315.053491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 1.506357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91711E-02 rms(broyden)= 0.91710E-02
rms(prec ) = 0.10667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
24.1984 11.5517 2.7936 2.7936 1.7788 1.7788 1.9566 1.6950 1.6950 0.8399
0.8399 0.9114 0.9114 0.7329 0.7329 0.5836 0.5836 0.6367 0.6367 0.5085
0.4598 0.1256 0.4134 0.4049 0.3672 0.3475 0.1646 0.1682 0.1751 0.1895
0.2074 0.2026 0.3164 0.3085 0.2982 0.2378 0.2427 0.2469 0.2538 0.2676
0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15863031
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404923.23672600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21649289
PAW double counting = 61737.56898172 -60116.17427717
entropy T*S EENTRO = -0.00025455
eigenvalues EBANDS = -2586.33250389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42004958 eV
energy without entropy = -417.41979503 energy(sigma->0) = -417.41996473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8790
total energy-change (2. order) :-0.5024303E-02 (-0.7226789E-05)
number of electron 674.0000011 magnetization -0.0360676
augmentation part 200.2427577 magnetization -0.0077288
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.043542 electrons x Angstroem
Tr[quadrupol] -14315.065937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 1.401021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60047E-02 rms(broyden)= 0.60046E-02
rms(prec ) = 0.73832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
24.0978 11.7381 2.7186 2.7186 2.3702 1.7828 1.7828 1.7024 1.7024 1.2063
0.8460 0.8460 0.7638 0.7638 0.7261 0.7261 0.6823 0.5832 0.5832 0.5513
0.4777 0.4404 0.1278 0.3874 0.3874 0.3571 0.3341 0.1646 0.1682 0.1751
0.3174 0.1895 0.2070 0.2026 0.3039 0.2975 0.2739 0.2676 0.2537 0.2469
0.2377 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05330365
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404923.86234974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21522265
PAW double counting = 61737.06359129 -60115.65834065
entropy T*S EENTRO = -0.00028665
eigenvalues EBANDS = -2585.61582154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42507388 eV
energy without entropy = -417.42478724 energy(sigma->0) = -417.42497833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8412
total energy-change (2. order) :-0.3137367E-02 (-0.5264457E-05)
number of electron 674.0000011 magnetization -0.0226792
augmentation part 200.2422458 magnetization -0.0083434
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.039872 electrons x Angstroem
Tr[quadrupol] -14315.077887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.163980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35667E-02 rms(broyden)= 0.35665E-02
rms(prec ) = 0.45413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
24.0694 11.8271 3.0593 2.5305 2.5305 1.7888 1.7888 1.7039 1.7039 1.4299
0.8527 0.8527 0.8030 0.8030 0.7052 0.7052 0.7227 0.5838 0.5838 0.5626
0.5626 0.5092 0.1368 0.3859 0.3859 0.3674 0.3451 0.3451 0.1648 0.1682
0.1752 0.1897 0.3122 0.3049 0.2945 0.2067 0.2026 0.2737 0.2537 0.2468
0.2431 0.2372 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81627135
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404924.67421936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21653336
PAW double counting = 61736.28908042 -60114.87334481
entropy T*S EENTRO = -0.00026417
eigenvalues EBANDS = -2584.58187515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42821125 eV
energy without entropy = -417.42794708 energy(sigma->0) = -417.42812319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7494
total energy-change (2. order) :-0.1246392E-02 (-0.2386833E-05)
number of electron 674.0000011 magnetization -0.0169125
augmentation part 200.2421054 magnetization -0.0078524
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.037382 electrons x Angstroem
Tr[quadrupol] -14315.085752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 0.979743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27354E-02 rms(broyden)= 0.27352E-02
rms(prec ) = 0.34187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
24.0503 11.9021 3.5564 2.5585 2.5585 1.7903 1.7903 1.7133 1.7133 1.6374
1.0290 0.8449 0.8449 0.7295 0.7295 0.7288 0.7288 0.5823 0.5823 0.6156
0.6156 0.5127 0.1345 0.3898 0.3898 0.3898 0.3601 0.3601 0.1647 0.1682
0.1751 0.1897 0.2067 0.2026 0.3142 0.3142 0.2930 0.2930 0.2371 0.2428
0.2470 0.2538 0.2680 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63203956
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404925.27535833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21779865
PAW double counting = 61735.90649796 -60114.48990661
entropy T*S EENTRO = -0.00027131
eigenvalues EBANDS = -2583.79986466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42945764 eV
energy without entropy = -417.42918633 energy(sigma->0) = -417.42936721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7486
total energy-change (2. order) :-0.8604461E-03 (-0.2560749E-05)
number of electron 674.0000011 magnetization -0.0061592
augmentation part 200.2421750 magnetization -0.0003157
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.034720 electrons x Angstroem
Tr[quadrupol] -14315.089767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 0.702795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19723E-02 rms(broyden)= 0.19720E-02
rms(prec ) = 0.21972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
18.5940 11.8267 3.5485 2.3879 2.1365 1.7815 1.7815 1.3530 1.3530 1.1945
0.8733 0.8733 0.8836 0.6334 0.6334 0.5641 0.5641 0.5547 0.5547 0.4940
0.1324 0.3680 0.3680 0.3912 0.3728 0.1645 0.1681 0.1751 0.1897 0.2050
0.3207 0.3114 0.2990 0.2856 0.2695 0.2364 0.2411 0.2472 0.2562 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35509778
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404925.94650524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21933278
PAW double counting = 61735.60239694 -60114.18856670
entropy T*S EENTRO = -0.00025721
eigenvalues EBANDS = -2582.85142356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43031809 eV
energy without entropy = -417.43006088 energy(sigma->0) = -417.43023235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6793
total energy-change (2. order) :-0.2257399E-03 (-0.1102121E-05)
number of electron 674.0000011 magnetization 0.0012341
augmentation part 200.2420965 magnetization 0.0045872
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.031935 electrons x Angstroem
Tr[quadrupol] -14315.157118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.885103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15099E-02 rms(broyden)= 0.15096E-02
rms(prec ) = 0.19332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
18.6630 11.8559 3.9864 2.3629 2.2254 1.4056 1.4056 1.6386 1.6386 1.4585
0.8920 0.8920 0.9007 0.7136 0.7136 0.5528 0.5528 0.5748 0.5748 0.4971
0.1299 0.4081 0.3785 0.3785 0.3740 0.1645 0.1681 0.1749 0.1898 0.2048
0.3354 0.3205 0.3063 0.2973 0.2802 0.2687 0.2558 0.2366 0.2389 0.2475
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53741098
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.32383434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22107927
PAW double counting = 61735.55478053 -60114.14019048
entropy T*S EENTRO = -0.00025798
eigenvalues EBANDS = -2583.65913891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43054383 eV
energy without entropy = -417.43028585 energy(sigma->0) = -417.43045783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6649
total energy-change (2. order) :-0.2042338E-03 (-0.6691627E-06)
number of electron 674.0000011 magnetization -0.0047066
augmentation part 200.2420099 magnetization -0.0028665
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.029557 electrons x Angstroem
Tr[quadrupol] -14315.186951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 2.273837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13856E-02 rms(broyden)= 0.13853E-02
rms(prec ) = 0.19766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
18.7722 11.8728 4.1458 2.4327 2.2248 1.6676 1.6676 1.3803 1.3803 1.5601
0.8848 0.8848 0.9330 0.8395 0.6762 0.5662 0.5662 0.5889 0.5889 0.5359
0.4716 0.1293 0.3964 0.3716 0.3716 0.3729 0.1645 0.1681 0.1749 0.1898
0.2047 0.3208 0.3166 0.2979 0.2885 0.2789 0.2680 0.2318 0.2559 0.2376
0.2481 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.92614959
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.56886261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22184993
PAW double counting = 61735.63485570 -60114.22165680
entropy T*S EENTRO = -0.00025373
eigenvalues EBANDS = -2583.80243724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43074806 eV
energy without entropy = -417.43049434 energy(sigma->0) = -417.43066349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5058
total energy-change (2. order) :-0.2548664E-03 (-0.2804462E-06)
number of electron 674.0000011 magnetization -0.0078500
augmentation part 200.2419656 magnetization -0.0047454
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.029227 electrons x Angstroem
Tr[quadrupol] -14315.197163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.422845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78262E-03 rms(broyden)= 0.78202E-03
rms(prec ) = 0.83170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
18.8790 11.8789 4.2241 2.4440 2.1827 1.3865 1.3865 1.6648 1.6648 1.5943
1.2883 0.8852 0.8852 0.8604 0.7120 0.6015 0.6015 0.5675 0.5675 0.5589
0.0759 0.4507 0.4121 0.3905 0.3905 0.3704 0.3704 0.1645 0.1680 0.1742
0.1893 0.3210 0.2034 0.2150 0.3086 0.2977 0.2870 0.2380 0.2420 0.2478
0.2561 0.2661 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.07515739
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.64805045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22185553
PAW double counting = 61735.65165252 -60114.23931258
entropy T*S EENTRO = -0.00025100
eigenvalues EBANDS = -2583.87166144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43100293 eV
energy without entropy = -417.43075193 energy(sigma->0) = -417.43091926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6397
total energy-change (2. order) :-0.2814001E-03 (-0.3501280E-06)
number of electron 674.0000011 magnetization -0.0105591
augmentation part 200.2418105 magnetization -0.0071712
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.029262 electrons x Angstroem
Tr[quadrupol] -14315.202553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.513097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15012E-02 rms(broyden)= 0.15009E-02
rms(prec ) = 0.20505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
19.7090 11.8807 4.2063 2.5331 2.2255 1.4113 1.4113 1.6975 1.6975 1.6931
1.3681 0.8743 0.8743 0.8502 0.7269 0.6154 0.6154 0.5685 0.5685 0.0457
0.5120 0.5120 0.4462 0.4269 0.4269 0.3859 0.3684 0.1646 0.1681 0.1744
0.1930 0.1897 0.2056 0.3245 0.3150 0.2991 0.2991 0.2758 0.2675 0.2606
0.2365 0.2508 0.2413 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.16540984
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.74637489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22191599
PAW double counting = 61735.55352629 -60114.14095287
entropy T*S EENTRO = -0.00024162
eigenvalues EBANDS = -2583.86417417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43128433 eV
energy without entropy = -417.43104271 energy(sigma->0) = -417.43120379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3539
total energy-change (2. order) :-0.1125801E-03 (-0.6554697E-07)
number of electron 674.0000011 magnetization -0.0080166
augmentation part 200.2418009 magnetization -0.0038619
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.029195 electrons x Angstroem
Tr[quadrupol] -14315.201154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.507356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12990E-02 rms(broyden)= 0.12987E-02
rms(prec ) = 0.17578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
13.0976 11.0640 3.3477 2.4835 2.3081 1.5716 1.5716 1.4446 1.1868 0.9478
0.9478 1.0507 0.8302 0.7164 0.7164 0.6218 0.6218 0.6066 0.6066 0.0613
0.4948 0.4629 0.3865 0.3570 0.3570 0.1646 0.1681 0.1743 0.1856 0.1894
0.3271 0.3119 0.2979 0.2924 0.2717 0.2665 0.2488 0.2367 0.2450 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15966854
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.77448875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22188909
PAW double counting = 61735.57142879 -60114.15918292
entropy T*S EENTRO = -0.00024472
eigenvalues EBANDS = -2583.83007404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43139691 eV
energy without entropy = -417.43115219 energy(sigma->0) = -417.43131534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2933
total energy-change (2. order) :-0.4439606E-04 (-0.1779938E-07)
number of electron 674.0000011 magnetization -0.0073789
augmentation part 200.2418302 magnetization -0.0039915
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.029076 electrons x Angstroem
Tr[quadrupol] -14315.197462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.497065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57862E-03 rms(broyden)= 0.57783E-03
rms(prec ) = 0.59033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
13.4775 10.9233 3.4671 2.4780 2.4780 1.5461 1.5461 1.5415 1.5415 1.1541
0.9123 0.9123 0.8293 0.7073 0.7073 0.6190 0.6190 0.6176 0.6044 0.6044
0.0497 0.4316 0.4182 0.3837 0.3527 0.3527 0.1646 0.1681 0.1743 0.1847
0.1894 0.3267 0.3098 0.2964 0.2920 0.2718 0.2663 0.2491 0.2444 0.2423
0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14937753
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.72472641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22175688
PAW double counting = 61735.58482510 -60114.17241762
entropy T*S EENTRO = -0.00024744
eigenvalues EBANDS = -2583.86961645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43144131 eV
energy without entropy = -417.43119387 energy(sigma->0) = -417.43135883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.2171581E-03 (-0.8878195E-07)
number of electron 674.0000011 magnetization -0.0067886
augmentation part 200.2418219 magnetization -0.0038582
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.029131 electrons x Angstroem
Tr[quadrupol] -14315.190340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.414874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61090E-03 rms(broyden)= 0.61021E-03
rms(prec ) = 0.74662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
13.4940 10.9053 3.4426 2.6873 2.6873 1.9807 1.5419 1.5419 1.4641 1.2440
0.9073 0.9073 0.8132 0.8132 0.7181 0.7181 0.6360 0.6360 0.6124 0.6124
0.0499 0.5144 0.4529 0.3877 0.3596 0.3596 0.1646 0.1681 0.1744 0.1840
0.1894 0.3391 0.3255 0.3044 0.2963 0.2873 0.2724 0.2656 0.2365 0.2496
0.2444 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.06718666
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.77665157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22176854
PAW double counting = 61735.53110274 -60114.11855955
entropy T*S EENTRO = -0.00024635
eigenvalues EBANDS = -2583.73586605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43165846 eV
energy without entropy = -417.43141212 energy(sigma->0) = -417.43157635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.2385438E-03 (-0.1072736E-06)
number of electron 674.0000011 magnetization -0.0052493
augmentation part 200.2417826 magnetization -0.0026317
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.029361 electrons x Angstroem
Tr[quadrupol] -14315.176837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.258736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60498E-03 rms(broyden)= 0.60429E-03
rms(prec ) = 0.78099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
13.5275 10.9061 3.6851 3.1888 2.5368 2.2020 1.5495 1.5495 1.4660 1.3251
0.9197 0.9197 0.8598 0.8507 0.7144 0.7144 0.6346 0.6346 0.6144 0.5764
0.5764 0.0504 0.4747 0.4041 0.3815 0.3561 0.3561 0.1646 0.1682 0.1744
0.1839 0.1894 0.3299 0.3246 0.3071 0.2929 0.2871 0.2722 0.2656 0.2360
0.2496 0.2441 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91104897
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.78934433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22167952
PAW double counting = 61735.55127069 -60114.13896662
entropy T*S EENTRO = -0.00024706
eigenvalues EBANDS = -2583.56694528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43189701 eV
energy without entropy = -417.43164994 energy(sigma->0) = -417.43181465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3845
total energy-change (2. order) :-0.1650194E-03 (-0.7623573E-07)
number of electron 674.0000011 magnetization -0.0058473
augmentation part 200.2417371 magnetization -0.0037656
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.029336 electrons x Angstroem
Tr[quadrupol] -14315.168213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.169310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34013E-03 rms(broyden)= 0.33889E-03
rms(prec ) = 0.35447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
13.3348 10.7439 4.2886 3.2600 2.4328 2.3337 1.5759 1.5759 1.4265 1.4265
1.1126 0.9395 0.9395 0.8311 0.7559 0.6281 0.6281 0.6734 0.6734 0.5967
0.5967 0.0469 0.5420 0.4404 0.3798 0.3657 0.3657 0.1646 0.1682 0.1742
0.1840 0.1894 0.3353 0.3271 0.3054 0.2990 0.2872 0.2330 0.2507 0.2411
0.2441 0.2647 0.2678 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82162247
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.79980329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22166908
PAW double counting = 61735.56629523 -60114.15414590
entropy T*S EENTRO = -0.00024688
eigenvalues EBANDS = -2583.46705983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43206203 eV
energy without entropy = -417.43181514 energy(sigma->0) = -417.43197973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3013
total energy-change (2. order) :-0.1042311E-03 (-0.3051780E-07)
number of electron 674.0000011 magnetization -0.0048386
augmentation part 200.2417463 magnetization -0.0028094
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.029429 electrons x Angstroem
Tr[quadrupol] -14315.156428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.000586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34174E-03 rms(broyden)= 0.34051E-03
rms(prec ) = 0.35189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
12.0680 3.8797 3.8797 2.7656 2.3147 1.7391 1.1478 1.1478 1.2303 1.0874
1.0874 1.0262 0.8544 0.8104 0.7788 0.6333 0.6333 0.6424 0.0265 0.5669
0.4940 0.4940 0.4356 0.3897 0.3700 0.1646 0.1681 0.1814 0.1876 0.2020
0.3335 0.3122 0.3025 0.2911 0.2346 0.2535 0.2422 0.2445 0.2706 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65289798
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.78972817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22153496
PAW double counting = 61735.55100204 -60114.13883482
entropy T*S EENTRO = -0.00024883
eigenvalues EBANDS = -2583.30839654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43216626 eV
energy without entropy = -417.43191743 energy(sigma->0) = -417.43208332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.6667237E-04 (-0.3118882E-07)
number of electron 674.0000011 magnetization -0.0035812
augmentation part 200.2417425 magnetization -0.0019642
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.029457 electrons x Angstroem
Tr[quadrupol] -14315.145635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.826680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28039E-03 rms(broyden)= 0.27890E-03
rms(prec ) = 0.28319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
12.0735 4.5506 4.5506 2.7848 2.2138 1.7230 1.1866 1.1866 1.5275 1.2221
1.0675 1.0675 0.9601 0.7777 0.7777 0.7509 0.5783 0.5783 0.0265 0.6110
0.5319 0.5319 0.4898 0.4144 0.3870 0.3583 0.1646 0.1682 0.1773 0.1876
0.1974 0.3229 0.3102 0.3027 0.2915 0.2349 0.2533 0.2713 0.2713 0.2426
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47899221
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.80746581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22156294
PAW double counting = 61735.54038817 -60114.12819778
entropy T*S EENTRO = -0.00024786
eigenvalues EBANDS = -2583.11687190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43223293 eV
energy without entropy = -417.43198507 energy(sigma->0) = -417.43215031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.7738703E-04 (-0.5224526E-07)
number of electron 674.0000011 magnetization -0.0030320
augmentation part 200.2417426 magnetization -0.0018525
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.029926 electrons x Angstroem
Tr[quadrupol] -14315.088971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.784323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35701E-03 rms(broyden)= 0.35583E-03
rms(prec ) = 0.47439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
12.0770 5.0318 5.0318 2.7864 2.1772 2.1772 1.6408 1.2088 1.2088 1.1952
1.0592 1.0592 0.9668 0.8052 0.8052 0.7858 0.0217 0.5858 0.5858 0.6110
0.5433 0.5001 0.5001 0.4396 0.3873 0.3613 0.1645 0.1682 0.1773 0.1876
0.1974 0.3392 0.3169 0.3101 0.2941 0.2941 0.2348 0.2527 0.2697 0.2717
0.2424 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43663502
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.79939490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22148506
PAW double counting = 61735.54952341 -60114.13726388
entropy T*S EENTRO = -0.00024757
eigenvalues EBANDS = -2582.08265456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43231032 eV
energy without entropy = -417.43206275 energy(sigma->0) = -417.43222779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3483
total energy-change (2. order) :-0.4738061E-04 (-0.5089709E-07)
number of electron 674.0000011 magnetization -0.0025980
augmentation part 200.2417374 magnetization -0.0016167
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.029792 electrons x Angstroem
Tr[quadrupol] -14315.064718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.336384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20933E-03 rms(broyden)= 0.20730E-03
rms(prec ) = 0.25727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
12.0929 6.0039 4.6940 2.8158 2.3681 2.3681 1.1700 1.1700 1.5872 1.1823
1.0467 1.0467 0.9927 0.8319 0.8319 0.7916 0.6320 0.6320 0.0206 0.5994
0.5994 0.5998 0.4552 0.4552 0.3876 0.3876 0.3655 0.3571 0.1647 0.1682
0.1773 0.1872 0.1963 0.3172 0.3120 0.3015 0.2895 0.2320 0.2714 0.2714
0.2501 0.2428 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98869550
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.78486078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22138992
PAW double counting = 61735.56440777 -60114.15222859
entropy T*S EENTRO = -0.00024977
eigenvalues EBANDS = -2581.64911885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43235770 eV
energy without entropy = -417.43210793 energy(sigma->0) = -417.43227444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2642
total energy-change (2. order) :-0.1400513E-04 (-0.1393457E-07)
number of electron 674.0000011 magnetization -0.0018917
augmentation part 200.2417312 magnetization -0.0010755
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.029703 electrons x Angstroem
Tr[quadrupol] -14315.059806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.246755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21250E-03 rms(broyden)= 0.21052E-03
rms(prec ) = 0.28606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
12.1050 6.7682 4.7629 2.8102 2.5033 2.5033 1.1607 1.1607 1.4269 1.3616
1.2382 0.9802 0.9802 0.7018 0.7018 0.8594 0.8370 0.7715 0.6325 0.6325
0.0220 0.5760 0.4992 0.4992 0.4536 0.4196 0.3874 0.3516 0.1646 0.1682
0.1775 0.1855 0.1892 0.3194 0.3133 0.3049 0.2898 0.2297 0.2781 0.2725
0.2597 0.2452 0.2452 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89906713
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.78477377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22138126
PAW double counting = 61735.56275410 -60114.15051758
entropy T*S EENTRO = -0.00025033
eigenvalues EBANDS = -2581.55963963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43237170 eV
energy without entropy = -417.43212138 energy(sigma->0) = -417.43228826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2655
total energy-change (2. order) :-0.9491487E-05 (-0.1500526E-07)
number of electron 674.0000011 magnetization -0.0018917
augmentation part 200.2417312 magnetization -0.0010755
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.029613 electrons x Angstroem
Tr[quadrupol] -14315.059590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.246007 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89831896
Ewald energy TEWEN = 355058.42897379
-Hartree energ DENC = -404926.79146410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22140016
PAW double counting = 61735.56319655 -60114.15097338
entropy T*S EENTRO = -0.00025025
eigenvalues EBANDS = -2581.55221624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43238119 eV
energy without entropy = -417.43213095 energy(sigma->0) = -417.43229778
--------------------------------------------------------------------------------------------------------
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 -73.9286 2 -73.9191 3 -73.9256 4 -73.9306 5 -73.9235
6 -73.9170 7 -73.9204 8 -73.9177 9 -73.9372 10 -73.9197
11 -73.9304 12 -73.9154 13 -73.9307 14 -73.9352 15 -73.9317
16 -73.9250 17 -74.4477 18 -74.4533 19 -74.4330 20 -74.4385
21 -74.4429 22 -74.4422 23 -74.4300 24 -74.4527 25 -74.4355
26 -74.4377 27 -74.4441 28 -74.4413 29 -74.4517 30 -74.4537
31 -74.4506 32 -74.4403 33 -74.4470 34 -74.4342 35 -74.4621
36 -74.4462 37 -74.4445 38 -74.4360 39 -74.4391 40 -74.4494
41 -74.4311 42 -74.4295 43 -74.4369 44 -74.4272 45 -74.4249
46 -74.4411 47 -74.4885 48 -74.4332 49 -73.9050 50 -73.9312
51 -73.9568 52 -73.9478 53 -74.1073 54 -73.8932 55 -73.9294
56 -73.9427 57 -73.9429 58 -73.9210 59 -73.9393 60 -73.9190
61 -73.9406 62 -73.9435 63 -73.9057 64 -73.9424 65 -40.2405
66 -40.0728 67 -39.6673 68 -40.5611 69 -76.7399 70 -76.8181
71 -76.7329 72 -75.7301 73 -94.9255
E-fermi : -0.2749 XC(G=0): -5.1172 alpha+bet : -5.3834
Fermi energy: -0.2749168100
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4253 1.00000
2 -21.2967 1.00000
3 -20.8404 1.00000
4 -20.5860 1.00000
5 -12.5663 1.00000
6 -9.9496 1.00000
7 -9.8708 1.00000
8 -9.1558 1.00000
9 -8.5201 1.00000
10 -8.0435 1.00000
11 -8.0369 1.00000
12 -8.0343 1.00000
13 -8.0330 1.00000
14 -8.0296 1.00000
15 -8.0264 1.00000
16 -7.4577 1.00000
17 -7.3564 1.00000
18 -7.2182 1.00000
19 -7.1097 1.00000
20 -7.1047 1.00000
21 -7.1003 1.00000
22 -7.0058 1.00000
23 -6.9622 1.00000
24 -6.9600 1.00000
25 -6.9573 1.00000
26 -6.9486 1.00000
27 -6.9445 1.00000
28 -6.9425 1.00000
29 -6.9398 1.00000
30 -6.9318 1.00000
31 -6.8724 1.00000
32 -6.5081 1.00000
33 -6.5005 1.00000
34 -6.4983 1.00000
35 -6.3686 1.00000
36 -6.2022 1.00000
37 -6.2014 1.00000
38 -6.1998 1.00000
39 -6.1967 1.00000
40 -6.1934 1.00000
41 -6.1932 1.00000
42 -6.1891 1.00000
43 -6.1886 1.00000
44 -6.1875 1.00000
45 -6.1852 1.00000
46 -6.1843 1.00000
47 -6.1804 1.00000
48 -6.1783 1.00000
49 -6.1751 1.00000
50 -6.1188 1.00000
51 -6.0962 1.00000
52 -6.0944 1.00000
53 -6.0509 1.00000
54 -6.0368 1.00000
55 -6.0335 1.00000
56 -6.0265 1.00000
57 -6.0235 1.00000
58 -6.0228 1.00000
59 -5.9925 1.00000
60 -5.8579 1.00000
61 -5.8406 1.00000
62 -5.8379 1.00000
63 -5.8339 1.00000
64 -5.8237 1.00000
65 -5.7574 1.00000
66 -5.7128 1.00000
67 -5.7102 1.00000
68 -5.7092 1.00000
69 -5.7038 1.00000
70 -5.7022 1.00000
71 -5.7009 1.00000
72 -5.6405 1.00000
73 -5.3711 1.00000
74 -5.3626 1.00000
75 -5.3601 1.00000
76 -5.3571 1.00000
77 -5.3564 1.00000
78 -5.3458 1.00000
79 -5.2783 1.00000
80 -5.2635 1.00000
81 -5.2492 1.00000
82 -5.2165 1.00000
83 -5.2031 1.00000
84 -5.1978 1.00000
85 -5.1962 1.00000
86 -5.1918 1.00000
87 -5.1898 1.00000
88 -5.1626 1.00000
89 -5.1594 1.00000
90 -5.1573 1.00000
91 -5.1546 1.00000
92 -5.1511 1.00000
93 -5.1456 1.00000
94 -4.8242 1.00000
95 -4.7659 1.00000
96 -4.7611 1.00000
97 -4.7466 1.00000
98 -4.7415 1.00000
99 -4.7391 1.00000
100 -4.7339 1.00000
101 -4.7000 1.00000
102 -4.6965 1.00000
103 -4.6934 1.00000
104 -4.6902 1.00000
105 -4.6871 1.00000
106 -4.6862 1.00000
107 -4.6844 1.00000
108 -4.6804 1.00000
109 -4.6796 1.00000
110 -4.6760 1.00000
111 -4.6747 1.00000
112 -4.6445 1.00000
113 -4.5640 1.00000
114 -4.5581 1.00000
115 -4.5542 1.00000
116 -4.5514 1.00000
117 -4.5509 1.00000
118 -4.5438 1.00000
119 -4.3201 1.00000
120 -4.2737 1.00000
121 -4.2728 1.00000
122 -4.2653 1.00000
123 -4.2579 1.00000
124 -4.2552 1.00000
125 -4.2502 1.00000
126 -4.2482 1.00000
127 -4.2398 1.00000
128 -4.1852 1.00000
129 -4.1813 1.00000
130 -4.1666 1.00000
131 -4.1426 1.00000
132 -4.1320 1.00000
133 -4.1151 1.00000
134 -4.1035 1.00000
135 -4.1022 1.00000
136 -4.0972 1.00000
137 -4.0966 1.00000
138 -4.0069 1.00000
139 -3.9678 1.00000
140 -3.9637 1.00000
141 -3.9605 1.00000
142 -3.9569 1.00000
143 -3.9540 1.00000
144 -3.9428 1.00000
145 -3.9384 1.00000
146 -3.9331 1.00000
147 -3.8921 1.00000
148 -3.8266 1.00000
149 -3.8246 1.00000
150 -3.7342 1.00000
151 -3.7300 1.00000
152 -3.7269 1.00000
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154 -3.7163 1.00000
155 -3.6993 1.00000
156 -3.6406 1.00000
157 -3.6297 1.00000
158 -3.6240 1.00000
159 -3.6205 1.00000
160 -3.4847 1.00000
161 -3.4790 1.00000
162 -3.4725 1.00000
163 -3.4679 1.00000
164 -3.4663 1.00000
165 -3.4649 1.00000
166 -3.4088 1.00000
167 -3.3739 1.00000
168 -3.3710 1.00000
169 -3.3698 1.00000
170 -3.3607 1.00000
171 -3.3515 1.00000
172 -3.3474 1.00000
173 -3.3448 1.00000
174 -3.3130 1.00000
175 -3.3020 1.00000
176 -3.2961 1.00000
177 -3.2880 1.00000
178 -3.2836 1.00000
179 -3.2800 1.00000
180 -3.2783 1.00000
181 -3.2748 1.00000
182 -3.2717 1.00000
183 -3.2690 1.00000
184 -3.2657 1.00000
185 -3.2632 1.00000
186 -3.2611 1.00000
187 -3.2591 1.00000
188 -3.2561 1.00000
189 -3.2537 1.00000
190 -3.2480 1.00000
191 -3.2448 1.00000
192 -3.2436 1.00000
193 -3.2372 1.00000
194 -3.2037 1.00000
195 -3.1474 1.00000
196 -3.1397 1.00000
197 -3.1377 1.00000
198 -3.1289 1.00000
199 -3.1275 1.00000
200 -3.1107 1.00000
201 -3.0897 1.00000
202 -3.0789 1.00000
203 -3.0706 1.00000
204 -3.0650 1.00000
205 -3.0591 1.00000
206 -3.0379 1.00000
207 -3.0096 1.00000
208 -2.9861 1.00000
209 -2.9754 1.00000
210 -2.9688 1.00000
211 -2.9590 1.00000
212 -2.9567 1.00000
213 -2.9447 1.00000
214 -2.9416 1.00000
215 -2.9144 1.00000
216 -2.7981 1.00000
217 -2.5759 1.00000
218 -2.5669 1.00000
219 -2.5664 1.00000
220 -2.5629 1.00000
221 -2.5556 1.00000
222 -2.5534 1.00000
223 -2.5276 1.00000
224 -2.5079 1.00000
225 -2.5068 1.00000
226 -2.5017 1.00000
227 -2.4967 1.00000
228 -2.4946 1.00000
229 -2.4853 1.00000
230 -2.4476 1.00000
231 -2.4428 1.00000
232 -2.4357 1.00000
233 -2.3859 1.00000
234 -2.3771 1.00000
235 -2.3717 1.00000
236 -2.3047 1.00000
237 -2.2995 1.00000
238 -2.2970 1.00000
239 -2.2893 1.00000
240 -2.2851 1.00000
241 -2.2786 1.00000
242 -2.2703 1.00000
243 -2.2117 1.00000
244 -2.2054 1.00000
245 -2.2043 1.00000
246 -2.1962 1.00000
247 -2.1430 1.00000
248 -2.0755 1.00000
249 -1.9353 1.00000
250 -1.9190 1.00000
251 -1.9151 1.00000
252 -1.8997 1.00000
253 -1.8977 1.00000
254 -1.8964 1.00000
255 -1.8653 1.00000
256 -1.8422 1.00000
257 -1.8401 1.00000
258 -1.8304 1.00000
259 -1.8228 1.00000
260 -1.8173 1.00000
261 -1.8158 1.00000
262 -1.8145 1.00000
263 -1.7932 1.00000
264 -1.7888 1.00000
265 -1.7871 1.00000
266 -1.7838 1.00000
267 -1.7827 1.00000
268 -1.7718 1.00000
269 -1.6281 1.00000
270 -1.6191 1.00000
271 -1.6148 1.00000
272 -1.6072 1.00000
273 -1.5982 1.00000
274 -1.5935 1.00000
275 -1.5612 1.00000
276 -1.5488 1.00000
277 -1.5472 1.00000
278 -1.5426 1.00000
279 -1.5305 1.00000
280 -1.5126 1.00000
281 -1.5023 1.00000
282 -1.4963 1.00000
283 -1.4893 1.00000
284 -1.4822 1.00000
285 -1.4757 1.00000
286 -1.4647 1.00000
287 -1.4529 1.00000
288 -1.3486 1.00000
289 -1.3418 1.00000
290 -1.3356 1.00000
291 -1.3325 1.00000
292 -1.3247 1.00000
293 -1.3218 1.00000
294 -1.3069 1.00000
295 -1.2251 1.00000
296 -1.2192 1.00000
297 -1.2132 1.00000
298 -1.0505 1.00000
299 -1.0251 1.00000
300 -1.0118 1.00000
301 -0.8247 1.00000
302 -0.8158 1.00000
303 -0.8102 1.00000
304 -0.8070 1.00000
305 -0.8051 1.00000
306 -0.8009 1.00000
307 -0.7473 1.00000
308 -0.7427 1.00000
309 -0.6740 1.00000
310 -0.6296 1.00000
311 -0.6171 1.00000
312 -0.6102 1.00000
313 -0.6073 1.00000
314 -0.5911 1.00000
315 -0.5497 1.00000
316 -0.4966 1.00000
317 -0.4874 1.00000
318 -0.4448 1.00001
319 -0.4096 1.00047
320 -0.4062 1.00065
321 -0.4035 1.00084
322 -0.3069 0.93702
323 -0.2865 0.69099
324 -0.2487 0.11694
325 -0.2445 0.07645
326 -0.2420 0.05561
327 -0.2387 0.03217
328 -0.2369 0.02061
329 -0.2345 0.00762
330 -0.2316 -0.00494
331 -0.2278 -0.01806
332 -0.2236 -0.02758
333 -0.2190 -0.03349
334 -0.2171 -0.03467
335 -0.2041 -0.03113
336 -0.1746 -0.00783
337 -0.1735 -0.00729
338 -0.1684 -0.00514
339 -0.0412 -0.00000
340 -0.0249 -0.00000
341 -0.0063 -0.00000
342 -0.0042 -0.00000
343 0.0047 -0.00000
344 0.0064 -0.00000
345 0.0084 -0.00000
346 0.0141 -0.00000
347 0.0201 -0.00000
348 0.0232 -0.00000
349 0.0282 -0.00000
350 0.0295 -0.00000
351 0.0354 -0.00000
352 0.0387 -0.00000
353 0.1410 -0.00000
354 0.3035 -0.00000
355 0.3075 -0.00000
356 0.3135 -0.00000
357 0.3366 -0.00000
358 0.3370 -0.00000
359 0.3395 -0.00000
360 0.4137 -0.00000
361 0.6636 -0.00000
362 0.6828 -0.00000
363 0.7276 -0.00000
364 1.7895 0.00000
365 1.7918 0.00000
366 1.7942 0.00000
367 1.7946 0.00000
368 1.7966 0.00000
369 1.7975 0.00000
370 2.0149 0.00000
371 2.0422 0.00000
372 2.0981 0.00000
373 2.1097 0.00000
374 2.1150 0.00000
375 2.1187 0.00000
376 2.1340 0.00000
377 2.1580 0.00000
378 2.2293 0.00000
379 2.3105 0.00000
380 2.3212 0.00000
381 2.3252 0.00000
382 2.3316 0.00000
383 2.3368 0.00000
384 2.4059 0.00000
385 2.4581 0.00000
386 2.4634 0.00000
387 2.4831 0.00000
388 2.7980 0.00000
389 2.8026 0.00000
390 2.8174 0.00000
391 3.3102 0.00000
392 3.4108 0.00000
393 3.4285 0.00000
394 3.4415 0.00000
395 3.4740 0.00000
396 3.5242 0.00000
397 3.7932 0.00000
398 4.2708 0.00000
399 4.3939 0.00000
400 4.4275 0.00000
401 4.4406 0.00000
402 4.4622 0.00000
403 4.5438 0.00000
404 4.8585 0.00000
405 4.9810 0.00000
406 5.2138 0.00000
407 5.2472 0.00000
408 5.2731 0.00000
409 5.3113 0.00000
410 5.3284 0.00000
411 5.3435 0.00000
412 5.3887 0.00000
413 5.5872 0.00000
414 5.7150 0.00000
415 5.7291 0.00000
416 5.7777 0.00000
417 5.8413 0.00000
418 5.8455 0.00000
419 5.8909 0.00000
420 5.9207 0.00000
421 6.1035 0.00000
422 6.2348 0.00000
423 6.2818 0.00000
424 6.3275 0.00000
425 6.3603 0.00000
426 6.4091 0.00000
427 6.4095 0.00000
428 6.4285 0.00000
429 6.5022 0.00000
430 6.5964 0.00000
431 6.7694 0.00000
432 6.7989 0.00000
433 6.8460 0.00000
434 6.8671 0.00000
435 6.9006 0.00000
436 7.0535 0.00000
437 7.0593 0.00000
438 7.0827 0.00000
439 7.1046 0.00000
440 7.1227 0.00000
441 7.2415 0.00000
442 7.2914 0.00000
443 7.3335 0.00000
444 7.3703 0.00000
445 7.4131 0.00000
446 7.4334 0.00000
447 7.4751 0.00000
448 7.5169 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4252 1.00000
2 -21.2967 1.00000
3 -20.8403 1.00000
4 -20.5859 1.00000
5 -12.5663 1.00000
6 -9.9468 1.00000
7 -9.6301 1.00000
8 -9.1561 1.00000
9 -8.9508 1.00000
10 -8.3414 1.00000
11 -8.3386 1.00000
12 -8.2803 1.00000
13 -7.6494 1.00000
14 -7.4521 1.00000
15 -7.4480 1.00000
16 -7.3313 1.00000
17 -7.3102 1.00000
18 -7.1399 1.00000
19 -7.1223 1.00000
20 -7.1134 1.00000
21 -7.1064 1.00000
22 -7.0701 1.00000
23 -6.9370 1.00000
24 -6.9320 1.00000
25 -6.9001 1.00000
26 -6.8772 1.00000
27 -6.7780 1.00000
28 -6.7746 1.00000
29 -6.7418 1.00000
30 -6.7098 1.00000
31 -6.7079 1.00000
32 -6.6171 1.00000
33 -6.6072 1.00000
34 -6.5844 1.00000
35 -6.5051 1.00000
36 -6.4948 1.00000
37 -6.4871 1.00000
38 -6.3948 1.00000
39 -6.3778 1.00000
40 -6.3752 1.00000
41 -6.3551 1.00000
42 -6.3459 1.00000
43 -6.2965 1.00000
44 -6.2411 1.00000
45 -6.2319 1.00000
46 -6.2072 1.00000
47 -6.1559 1.00000
48 -6.1309 1.00000
49 -6.0889 1.00000
50 -6.0634 1.00000
51 -6.0595 1.00000
52 -6.0364 1.00000
53 -6.0287 1.00000
54 -6.0159 1.00000
55 -6.0108 1.00000
56 -5.9907 1.00000
57 -5.9796 1.00000
58 -5.9732 1.00000
59 -5.9691 1.00000
60 -5.9623 1.00000
61 -5.9570 1.00000
62 -5.9541 1.00000
63 -5.8870 1.00000
64 -5.8819 1.00000
65 -5.8557 1.00000
66 -5.8057 1.00000
67 -5.7982 1.00000
68 -5.7410 1.00000
69 -5.7234 1.00000
70 -5.6975 1.00000
71 -5.6602 1.00000
72 -5.6268 1.00000
73 -5.6180 1.00000
74 -5.6116 1.00000
75 -5.5964 1.00000
76 -5.5460 1.00000
77 -5.5418 1.00000
78 -5.4266 1.00000
79 -5.4190 1.00000
80 -5.3137 1.00000
81 -5.3074 1.00000
82 -5.2509 1.00000
83 -5.2435 1.00000
84 -5.2053 1.00000
85 -5.1870 1.00000
86 -5.1766 1.00000
87 -5.0989 1.00000
88 -5.0930 1.00000
89 -5.0746 1.00000
90 -5.0682 1.00000
91 -5.0354 1.00000
92 -5.0228 1.00000
93 -5.0101 1.00000
94 -4.9930 1.00000
95 -4.9637 1.00000
96 -4.9101 1.00000
97 -4.9020 1.00000
98 -4.8561 1.00000
99 -4.8420 1.00000
100 -4.8036 1.00000
101 -4.7991 1.00000
102 -4.7917 1.00000
103 -4.7688 1.00000
104 -4.7599 1.00000
105 -4.7396 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) -37.76514
E6 (eV) : -19.9723
E8 (eV) : -17.7928
% 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 390471.20131390155.50450************ -227.79699 -207.68571 0.53299
Hartree400748.20071400460.23999************ -171.14739 -177.12436 30.48674
E(xc) -2991.76289 -2991.65354 -3009.79315 -0.22081 -0.14569 -0.15941
Local ************************809700.76901 386.90886 389.19170 -37.08061
n-local 306.58320 300.66262 241.48005 1.08518 2.40668 2.03151
augment 3337.66484 3338.75244 3449.01027 0.26571 -1.43621 -0.53206
Kinetic 9882.84997 9865.75328 10139.84492 10.75896 -3.90500 5.12662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74116 -39.67324 -26.83667 0.02273 0.01780 -0.01491
-------------------------------------------------------------------------------------
Total -65.52309 -66.41481 -1.98149 -0.12374 1.31921 0.39088
in kB -33.94470 -34.40666 -1.02652 -0.06411 0.68343 0.20250
external pressure = -23.13 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.180E+01 0.908E+00 0.108E+04 -.179E+01 -.907E+00 -.108E+04 -.174E-01 -.598E-02 -.357E+00 -.503E-03 0.369E-03 -.867E-02
0.259E+01 -.530E+01 0.107E+04 -.257E+01 0.531E+01 -.107E+04 -.229E-01 -.908E-02 -.345E+00 -.961E-04 0.518E-03 -.855E-02
-.268E+01 0.384E+01 0.107E+04 0.270E+01 -.384E+01 -.107E+04 -.170E-01 -.190E-01 -.367E+00 -.209E-03 -.102E-02 -.810E-02
-.668E+00 0.703E+00 0.107E+04 0.660E+00 -.718E+00 -.107E+04 0.721E-02 0.786E-02 -.407E+00 0.451E-03 -.342E-03 -.800E-02
-.128E+01 0.506E+01 0.107E+04 0.122E+01 -.505E+01 -.107E+04 0.629E-01 -.167E-01 -.413E+00 0.973E-04 -.572E-03 -.810E-02
0.329E+00 -.241E+01 0.106E+04 -.305E+00 0.227E+01 -.106E+04 -.217E-01 0.127E+00 -.506E+00 -.606E-03 -.484E-03 -.820E-02
0.104E+02 0.182E+02 -.741E+03 -.103E+02 -.182E+02 0.741E+03 -.101E+00 -.503E-01 0.304E+00 0.260E-03 -.419E-03 -.787E-02
0.167E+02 -.449E+01 -.736E+03 -.167E+02 0.449E+01 0.735E+03 -.828E-02 -.126E-01 0.317E+00 0.131E-03 0.678E-03 -.827E-02
0.993E+01 0.102E+02 -.756E+03 -.100E+02 -.101E+02 0.755E+03 0.572E-01 -.289E-01 0.433E+00 0.175E-03 -.300E-03 -.806E-02
0.131E+01 -.310E+01 -.760E+03 -.134E+01 0.305E+01 0.759E+03 0.395E-01 0.437E-01 0.447E+00 0.425E-03 0.386E-03 -.808E-02
0.317E+01 0.144E+02 -.769E+03 -.313E+01 -.144E+02 0.768E+03 -.376E-01 -.288E-01 0.413E+00 0.537E-03 -.180E-03 -.785E-02
-.513E+01 -.673E+01 -.772E+03 0.511E+01 0.672E+01 0.772E+03 0.155E-01 0.149E-01 0.429E+00 0.426E-03 0.649E-03 -.777E-02
0.291E+01 0.508E+01 -.772E+03 -.291E+01 -.510E+01 0.772E+03 0.200E-02 0.181E-01 0.439E+00 0.189E-03 -.391E-04 -.775E-02
0.681E+01 -.601E+01 -.767E+03 -.679E+01 0.607E+01 0.766E+03 -.239E-01 -.684E-01 0.402E+00 0.505E-03 0.739E-03 -.825E-02
-.177E+02 -.657E+01 -.752E+03 0.177E+02 0.651E+01 0.752E+03 0.290E-01 0.431E-01 0.387E+00 -.217E-03 0.574E-05 -.758E-02
-.881E+01 0.157E+02 -.744E+03 0.891E+01 -.156E+02 0.743E+03 -.864E-01 -.360E-01 0.508E+00 -.146E-03 -.834E-03 -.764E-02
-.119E+01 -.682E+01 -.731E+03 0.113E+01 0.683E+01 0.731E+03 0.289E-01 -.243E-01 0.189E+00 -.340E-03 0.226E-03 -.766E-02
-.111E+02 0.685E+01 -.769E+03 0.110E+02 -.685E+01 0.769E+03 0.626E-01 -.122E-01 0.389E+00 -.296E-03 -.708E-03 -.777E-02
-.656E+01 -.190E+02 -.758E+03 0.657E+01 0.190E+02 0.758E+03 -.145E-01 0.174E-01 0.383E+00 -.411E-03 0.398E-03 -.773E-02
-.202E+01 -.205E+01 -.774E+03 0.198E+01 0.206E+01 0.774E+03 0.372E-01 -.279E-01 0.463E+00 -.394E-03 -.458E-03 -.792E-02
0.534E+01 -.225E+02 -.779E+03 -.532E+01 0.223E+02 0.779E+03 -.140E-01 0.260E+00 -.119E-01 -.515E-03 0.432E-03 -.805E-02
-.392E+01 0.690E+01 -.771E+03 0.395E+01 -.687E+01 0.770E+03 -.264E-01 -.523E-01 0.457E+00 -.339E-03 -.598E-03 -.806E-02
0.153E+02 0.611E+02 -.244E+04 -.149E+02 -.615E+02 0.244E+04 -.435E+00 0.428E+00 0.706E+00 0.611E-04 -.167E-03 -.210E-02
0.304E+02 0.600E+02 -.260E+04 -.303E+02 -.601E+02 0.260E+04 -.891E-01 0.851E-01 0.999E+00 0.290E-03 -.304E-03 -.222E-02
0.723E+02 0.548E+02 -.250E+04 -.728E+02 -.559E+02 0.250E+04 0.542E+00 0.108E+01 0.202E+01 0.299E-03 -.620E-04 -.218E-02
-.990E+01 0.731E+02 -.258E+04 0.992E+01 -.731E+02 0.258E+04 -.179E-01 -.635E-01 0.706E+00 -.896E-04 -.349E-03 -.244E-02
0.276E+02 -.871E+02 -.244E+04 -.270E+02 0.881E+02 0.243E+04 -.597E+00 -.992E+00 0.265E+01 0.613E-04 0.388E-03 -.212E-02
0.145E+02 -.244E+02 -.262E+04 -.146E+02 0.246E+02 0.261E+04 0.104E+00 -.211E+00 0.933E+00 -.258E-04 0.121E-03 -.257E-02
0.529E+02 -.235E+02 -.257E+04 -.535E+02 0.238E+02 0.257E+04 0.531E+00 -.249E+00 0.131E+01 0.310E-03 0.585E-03 -.229E-02
0.729E+01 0.831E+01 -.263E+04 -.733E+01 -.824E+01 0.263E+04 0.430E-01 -.953E-01 0.996E+00 0.255E-03 0.439E-03 -.235E-02
0.111E+02 0.130E+02 -.263E+04 -.111E+02 -.131E+02 0.263E+04 0.219E-01 0.115E+00 0.983E+00 0.721E-04 -.404E-03 -.211E-02
-.941E+01 0.133E+02 -.262E+04 0.925E+01 -.133E+02 0.262E+04 0.157E+00 -.121E-01 0.972E+00 -.429E-04 -.207E-03 -.188E-02
-.317E+02 0.200E+02 -.262E+04 0.317E+02 -.200E+02 0.262E+04 0.328E-01 -.174E-01 0.946E+00 -.278E-03 -.474E-03 -.227E-02
-.833E+02 0.254E+02 -.253E+04 0.832E+02 -.256E+02 0.253E+04 0.292E-01 0.104E+00 0.308E+00 -.318E-03 -.307E-03 -.192E-02
-.184E+02 -.331E+02 -.262E+04 0.184E+02 0.330E+02 0.262E+04 0.665E-02 0.460E-01 0.104E+01 0.301E-04 0.275E-03 -.205E-02
-.453E+02 -.797E+02 -.247E+04 0.456E+02 0.796E+02 0.247E+04 -.268E+00 0.166E+00 0.482E+00 -.317E-03 0.155E-03 -.198E-02
-.301E+01 -.609E+02 -.261E+04 0.318E+01 0.612E+02 0.261E+04 -.189E+00 -.238E+00 0.105E+01 -.257E-03 -.441E-04 -.225E-02
-.471E+02 -.303E+02 -.260E+04 0.470E+02 0.303E+02 0.260E+04 0.448E-01 0.170E-01 0.101E+01 -.538E-04 0.340E-03 -.187E-02
-.213E+02 0.336E+02 -.219E+03 0.215E+02 -.342E+02 0.212E+03 -.399E+00 0.637E+00 0.747E+01 -.161E-04 -.432E-05 0.275E-03
-.215E+02 0.496E+01 -.229E+03 0.221E+02 -.709E+01 0.222E+03 -.717E+00 0.193E+01 0.671E+01 -.126E-04 -.115E-04 0.271E-03
-.127E+02 0.459E+02 -.320E+03 0.173E+02 -.507E+02 0.324E+03 -.461E+01 0.485E+01 -.365E+01 0.506E-04 -.274E-04 0.287E-03
0.178E+02 -.896E+02 -.345E+03 -.176E+02 0.975E+02 0.350E+03 -.217E+00 -.757E+01 -.405E+01 0.218E-04 0.386E-04 0.267E-03
-.113E+03 -.255E+03 -.170E+04 0.117E+03 0.293E+03 0.171E+04 -.327E+01 -.373E+02 -.768E+01 -.492E-04 -.624E-04 0.157E-02
0.162E+03 -.212E+02 -.183E+04 -.188E+03 0.654E+01 0.180E+04 0.263E+02 0.146E+02 0.281E+02 0.118E-03 -.601E-05 0.160E-02
-.177E+03 0.249E+03 -.170E+04 0.193E+03 -.277E+03 0.173E+04 -.162E+02 0.282E+02 -.248E+02 -.807E-04 -.206E-04 0.146E-02
0.275E+03 0.902E+02 -.171E+04 -.322E+03 -.101E+03 0.171E+04 0.464E+02 0.107E+02 -.390E+01 0.695E-04 -.748E-04 0.155E-02
-.140E+03 -.609E+02 -.183E+04 0.141E+03 0.651E+02 0.184E+04 -.209E+00 -.442E+01 -.179E+02 -.276E-04 -.522E-04 0.149E-02
-----------------------------------------------------------------------------------------------
-.470E+02 -.116E+02 0.198E+02 -.227E-12 0.412E-12 0.105E-10 0.470E+02 0.116E+02 -.194E+02 0.496E-04 -.255E-03 -.330E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99208 6.36146 0.03335 0.001021 0.001979 -0.018017
9.60840 8.76291 0.02892 0.001107 0.004418 -0.018870
8.22312 6.36219 0.03797 0.001290 0.005197 -0.014039
6.83552 8.76211 0.03960 0.003027 0.003455 -0.001316
12.37796 3.96031 0.03537 -0.006148 0.003669 -0.022464
10.99476 1.55957 0.03639 -0.000638 -0.001131 -0.007263
9.60829 3.96172 0.03505 0.003197 0.001794 -0.008518
2.67745 1.56086 0.02743 0.001739 -0.004030 -0.020512
15.15205 8.76230 0.04348 0.001015 0.004543 -0.002413
13.76353 6.36266 0.03407 0.000839 0.006989 -0.022514
12.37785 8.76256 0.03505 0.000773 0.003127 -0.016992
5.45103 6.36129 0.03648 0.002012 0.007116 -0.014234
8.22159 1.56035 0.03512 0.003946 0.001595 -0.010717
6.83742 3.96081 0.04039 0.006007 0.000715 -0.019745
5.44992 1.55958 0.03575 0.003202 0.000361 -0.020627
4.06425 3.95996 0.03482 0.000945 0.003530 -0.033010
12.37792 7.15885 2.32626 0.000115 0.000555 0.002875
10.99001 4.75739 2.33104 0.002376 -0.004931 0.004719
9.60604 7.16112 2.32857 0.005739 0.003646 0.001306
13.76448 4.75856 2.32108 -0.002266 -0.000533 -0.013744
10.99261 9.55830 2.32969 -0.001029 -0.002280 0.007765
4.06423 2.35643 2.32447 -0.002992 -0.005635 -0.013027
8.22333 9.55875 2.32396 0.005551 -0.002633 0.012721
12.37951 2.35439 2.32847 -0.006547 -0.015462 -0.009127
8.22054 4.76023 2.33445 0.000961 -0.002816 -0.000289
6.83357 7.15689 2.33692 -0.003291 -0.006160 0.009982
5.45042 4.75809 2.32939 -0.004230 -0.004037 -0.008200
15.15360 7.15636 2.33390 -0.000797 -0.007083 0.011322
9.60925 2.35574 2.32851 0.000799 -0.011619 0.010747
13.76418 9.55866 2.33146 -0.000741 -0.007067 0.011774
6.83565 2.35769 2.33162 0.002930 -0.006334 -0.000462
16.53767 9.54810 2.34377 0.001201 -0.010580 0.018563
5.45596 3.14884 4.58266 -0.017198 -0.019945 -0.025263
4.05805 5.54826 4.57217 -0.006952 -0.017393 -0.031702
2.66634 3.14668 4.57250 -0.012816 -0.011355 -0.026677
12.37088 5.54757 4.57663 0.001067 -0.006560 -0.002905
6.83961 0.75477 4.58804 0.000651 -0.008320 0.004047
10.99221 7.95105 4.58549 -0.001610 -0.002362 0.001496
4.06230 0.75152 4.58382 -0.004072 -0.000831 0.001581
13.76389 7.95914 4.58343 -0.001080 -0.009114 0.007115
9.60477 5.54800 4.59214 0.018456 -0.013870 -0.018647
8.23100 3.15038 4.58964 0.011178 -0.012601 -0.002472
6.83614 5.54885 4.59180 -0.025502 -0.016440 -0.028816
10.98713 3.14983 4.59232 -0.006752 -0.017461 0.013327
8.22164 7.95392 4.58633 -0.003094 0.020204 -0.018036
1.28712 0.74811 4.58575 -0.002623 -0.016654 0.015609
5.45026 7.93557 4.62005 -0.001925 -0.021353 0.016869
9.60914 0.75070 4.59018 -0.001455 -0.013558 0.020994
6.84976 3.91806 6.88061 -0.009471 -0.013236 -0.027636
5.45031 1.53368 6.88644 -0.015484 -0.006827 -0.009726
4.03456 3.90490 6.82794 -0.001019 -0.010554 -0.041975
8.22185 1.54135 6.90133 0.001107 -0.010582 -0.002095
5.44428 6.32475 6.88173 -0.018231 -0.045234 0.061738
15.14046 8.75360 6.89408 -0.004166 -0.023698 0.012894
13.73508 6.35192 6.84758 0.001219 -0.020671 -0.022151
12.37197 8.75059 6.88549 -0.000681 -0.016476 0.006089
2.66903 1.53154 6.88388 -0.010774 -0.002890 -0.010221
12.36402 3.94161 6.88682 -0.004805 -0.011113 -0.020209
10.98815 1.54326 6.89023 -0.004388 -0.009865 0.018151
9.60679 3.93844 6.92037 -0.013726 -0.002093 0.002213
9.60518 8.74122 6.88465 0.000413 0.004121 0.005069
8.22980 6.34557 6.87679 -0.005528 -0.015905 -0.034514
6.84126 8.75044 6.89160 -0.016961 -0.010722 0.021756
10.98518 6.34298 6.88783 0.002542 -0.000596 -0.000991
8.54581 3.26349 9.47470 -0.143634 0.013900 0.134807
8.12097 5.38452 8.96601 -0.065607 -0.197490 -0.098009
5.49718 4.84792 9.53949 0.019140 0.130137 0.266291
4.91660 6.30138 9.52524 -0.047254 0.370798 0.468615
8.02976 5.69530 9.91533 0.286712 0.547260 0.428826
4.87564 5.45788 9.05568 -0.007888 -0.036710 -0.205235
8.51764 3.30883 10.46961 0.387340 -0.145497 -0.114027
6.32532 4.31826 11.04445 -0.543163 -0.070172 -0.055451
7.75771 4.60752 11.08412 0.246921 -0.208632 -0.506400
-----------------------------------------------------------------------------------
total drift: -0.000371 0.000085 -0.005888
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1975240893 eV
energy without entropy= -455.1972738425 energy(sigma->0) = -455.19744067
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.214 7.203 7.791
9 0.376 0.214 7.201 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.792
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.199 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.200 7.841
35 0.367 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 7.199 7.838
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.198 7.836
47 0.366 0.275 7.188 7.830
48 0.365 0.273 7.199 7.837
49 0.375 0.216 7.218 7.810
50 0.375 0.215 7.203 7.793
51 0.371 0.213 7.216 7.800
52 0.377 0.218 7.201 7.795
53 0.356 0.225 7.192 7.773
54 0.374 0.212 7.208 7.794
55 0.375 0.213 7.212 7.799
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.216 7.201 7.792
60 0.377 0.218 7.206 7.801
61 0.376 0.215 7.202 7.793
62 0.379 0.221 7.214 7.815
63 0.374 0.213 7.207 7.793
64 0.376 0.216 7.202 7.793
65 1.130 0.612 0.333 2.075
66 1.129 0.653 0.331 2.113
67 1.132 0.664 0.340 2.136
68 1.185 0.641 0.361 2.186
69 0.150 0.637 0.000 0.786
70 0.147 0.641 0.000 0.788
71 0.150 0.635 0.000 0.785
72 0.153 0.630 0.000 0.783
73 0.519 0.671 0.104 1.294
--------------------------------------------------
tot 29.38 21.41 462.32 513.10
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): 5891.969
User time (sec): 4908.264
System time (sec): 983.705
Elapsed time (sec): 5898.041
Maximum memory used (kb): 218480.
Average memory used (kb): N/A
Minor page faults: 169736
Major page faults: 0
Voluntary context switches: 3490