iterations/neb0_image02_iter29_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 2024.09.19 16:51:29
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 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.914 0.001- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.80
5 0.912 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.912 0.164 0.001- 5 2.77 4 2.77 8 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 14 2.77 5 2.77 1 2.77 6 2.77 3 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.662 0.914 0.001- 10 2.77 1 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.414 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 8 2.77 2 2.77 16 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 20 2.80 27 2.80
22 2.80
17 0.745 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.746 0.497 0.080- 36 2.76 17 2.77 44 2.77 41 2.77 29 2.77 24 2.77 19 2.77 20 2.77
25 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 23 2.77 18 2.77
41 2.77 3 2.80 1 2.80 2 2.81
20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 31 2.76 33 2.77 27 2.77 39 2.77 24 2.77 20 2.77 35 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.246 0.997 0.080- 39 2.77 46 2.77 21 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77
26 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.76 41 2.77 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.77 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.76 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77
23 2.78 3 2.80 12 2.80 4 2.80
27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77
33 2.77 14 2.80 16 2.80 12 2.80
28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 17 2.77 26 2.77 32 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.77
29 2.78 15 2.80 14 2.80 13 2.80
32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.330 0.158- 49 2.76 35 2.76 22 2.77 31 2.77 34 2.77 43 2.77 37 2.77 27 2.77
42 2.77 39 2.78 50 2.80 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 40 2.77 47 2.77 36 2.78
53 2.78 43 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 46 2.78
20 2.78 44 2.78 58 2.79 57 2.79
36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 55 2.77
34 2.78 40 2.78 64 2.80 58 2.80
37 0.579 0.080 0.157- 30 2.76 42 2.77 48 2.77 40 2.77 31 2.77 21 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.80
40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
55 2.78 36 2.78 56 2.80 54 2.80
41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 18 2.77 44 2.77 19 2.77 45 2.78
38 2.78 64 2.79 62 2.80 60 2.80
42 0.580 0.329 0.157- 29 2.76 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 44 2.77 41 2.77
33 2.77 43 2.77 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.76 41 2.76 26 2.76 27 2.76 53 2.77 45 2.77 33 2.77 42 2.77
34 2.78 49 2.78 47 2.78 62 2.82
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 46 2.77 23 2.77 38 2.77
41 2.78 63 2.79 61 2.80 62 2.81
46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.079 0.830 0.157- 53 2.76 32 2.76 26 2.76 28 2.76 46 2.77 48 2.77 40 2.77 45 2.77
34 2.77 43 2.78 63 2.80 54 2.80
48 0.829 0.080 0.158- 42 2.76 30 2.77 37 2.77 44 2.77 32 2.77 40 2.77 29 2.77 47 2.77
46 2.77 59 2.79 54 2.80 52 2.81
49 0.414 0.411 0.235- 65 2.70 33 2.76 42 2.76 52 2.77 60 2.78 50 2.78 43 2.78 51 2.79
62 2.79 53 2.80
50 0.413 0.161 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.78 37 2.79 39 2.79 51 2.80
33 2.80
51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81
34 2.81
52 0.663 0.162 0.237- 54 2.76 49 2.77 59 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.235- 68 2.74 63 2.75 47 2.76 54 2.76 43 2.77 62 2.77 34 2.78 51 2.80
49 2.80 55 2.80
54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80
47 2.80
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79
53 2.80
56 0.662 0.912 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.79
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.76 52 2.78 49 2.78 62 2.78 44 2.80 41 2.80
42 2.81
61 0.413 0.912 0.236- 62 2.75 50 2.76 63 2.76 64 2.77 57 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.414 0.663 0.237- 66 2.47 64 2.75 61 2.75 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80
45 2.81 43 2.82
63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.76 62 2.77 59 2.77 54 2.78 45 2.79 47 2.80
46 2.80
64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.81
65 0.529 0.385 0.319- 69 0.99 66 1.60 49 2.70
66 0.442 0.550 0.312- 69 1.02 65 1.60 62 2.47
67 0.257 0.483 0.324- 70 0.98 68 1.56
68 0.108 0.613 0.322- 70 0.98 67 1.56 53 2.74
69 0.432 0.464 0.317- 65 0.99 66 1.02
70 0.159 0.512 0.317- 67 0.98 68 0.98
71 0.583 0.421 0.388-
72 0.319 0.547 0.399-
73 0.457 0.423 0.400-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661882550 0.663719210 0.000658640
0.412041800 0.913525830 0.000517680
0.412056590 0.663698010 0.000736840
0.162010350 0.913670120 0.000584270
0.912141720 0.413467240 0.000728660
0.912086700 0.163588730 0.000702600
0.662058940 0.413617420 0.000615260
0.161918330 0.163783740 0.000676690
0.911995740 0.913688190 0.000730350
0.911886510 0.663669860 0.000689280
0.661986670 0.913572400 0.000632450
0.162034990 0.663668920 0.000744990
0.662135990 0.163489450 0.000679120
0.412095430 0.413577020 0.000729270
0.412024550 0.163543210 0.000738350
0.162007730 0.413550900 0.000691890
0.745475990 0.746606880 0.079696490
0.745592610 0.496693170 0.079656010
0.495466960 0.746781210 0.079838740
0.995860460 0.496600230 0.079878120
0.495385390 0.996726190 0.079690010
0.245509220 0.247209130 0.080013380
0.245507420 0.996992230 0.079522270
0.996049310 0.247207450 0.080021610
0.495299490 0.496809210 0.079761330
0.245594320 0.746621230 0.079778960
0.245417630 0.496677180 0.079804800
0.995666830 0.746317970 0.079698680
0.745519420 0.246811670 0.079746610
0.745378110 0.996820620 0.079772190
0.494980390 0.246997140 0.079794470
0.995686490 0.996556520 0.079781530
0.329074370 0.329862300 0.157735700
0.078989930 0.579755160 0.157255170
0.079950660 0.329922460 0.158170620
0.828808020 0.579254600 0.157249080
0.579214370 0.079858860 0.157486610
0.579097000 0.829592350 0.157340660
0.329185010 0.079313220 0.157353800
0.828893370 0.830107020 0.157156330
0.579146110 0.579137020 0.157562000
0.579676590 0.329055650 0.157271070
0.329698830 0.579565220 0.157263050
0.829335770 0.329345170 0.157349450
0.328891400 0.829707000 0.157320160
0.078914510 0.079786340 0.157303090
0.078779820 0.830116780 0.157211890
0.828870590 0.079899470 0.157511180
0.414029560 0.411087220 0.235053130
0.413325680 0.160835750 0.236361840
0.160947900 0.413651030 0.236799940
0.663412990 0.161778520 0.237106350
0.162510660 0.665274800 0.234847750
0.912102880 0.912912820 0.236463790
0.910278740 0.663789280 0.235433740
0.662453280 0.912470760 0.236337280
0.162995900 0.161174550 0.236404350
0.911742330 0.412224740 0.236429170
0.912757600 0.162103840 0.236400150
0.664096990 0.411951800 0.236611250
0.412934270 0.911705870 0.236359950
0.413676570 0.663217680 0.236933530
0.163124170 0.912558700 0.236364580
0.662330830 0.662068470 0.236446530
0.529022080 0.384542380 0.318986800
0.442208630 0.549556760 0.312313730
0.256630370 0.483086980 0.323952130
0.107546100 0.612858830 0.322375140
0.432021970 0.463979310 0.317257380
0.159173310 0.511837760 0.317487740
0.583488190 0.421262080 0.388378790
0.319104400 0.547060740 0.398806160
0.456967760 0.422791870 0.400018760
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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 0.970586
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66188255 0.66371921 0.00065864
0.41204180 0.91352583 0.00051768
0.41205659 0.66369801 0.00073684
0.16201035 0.91367012 0.00058427
0.91214172 0.41346724 0.00072866
0.91208670 0.16358873 0.00070260
0.66205894 0.41361742 0.00061526
0.16191833 0.16378374 0.00067669
0.91199574 0.91368819 0.00073035
0.91188651 0.66366986 0.00068928
0.66198667 0.91357240 0.00063245
0.16203499 0.66366892 0.00074499
0.66213599 0.16348945 0.00067912
0.41209543 0.41357702 0.00072927
0.41202455 0.16354321 0.00073835
0.16200773 0.41355090 0.00069189
0.74547599 0.74660688 0.07969649
0.74559261 0.49669317 0.07965601
0.49546696 0.74678121 0.07983874
0.99586046 0.49660023 0.07987812
0.49538539 0.99672619 0.07969001
0.24550922 0.24720913 0.08001338
0.24550742 0.99699223 0.07952227
0.99604931 0.24720745 0.08002161
0.49529949 0.49680921 0.07976133
0.24559432 0.74662123 0.07977896
0.24541763 0.49667718 0.07980480
0.99566683 0.74631797 0.07969868
0.74551942 0.24681167 0.07974661
0.74537811 0.99682062 0.07977219
0.49498039 0.24699714 0.07979447
0.99568649 0.99655652 0.07978153
0.32907437 0.32986230 0.15773570
0.07898993 0.57975516 0.15725517
0.07995066 0.32992246 0.15817062
0.82880802 0.57925460 0.15724908
0.57921437 0.07985886 0.15748661
0.57909700 0.82959235 0.15734066
0.32918501 0.07931322 0.15735380
0.82889337 0.83010702 0.15715633
0.57914611 0.57913702 0.15756200
0.57967659 0.32905565 0.15727107
0.32969883 0.57956522 0.15726305
0.82933577 0.32934517 0.15734945
0.32889140 0.82970700 0.15732016
0.07891451 0.07978634 0.15730309
0.07877982 0.83011678 0.15721189
0.82887059 0.07989947 0.15751118
0.41402956 0.41108722 0.23505313
0.41332568 0.16083575 0.23636184
0.16094790 0.41365103 0.23679994
0.66341299 0.16177852 0.23710635
0.16251066 0.66527480 0.23484775
0.91210288 0.91291282 0.23646379
0.91027874 0.66378928 0.23543374
0.66245328 0.91247076 0.23633728
0.16299590 0.16117455 0.23640435
0.91174233 0.41222474 0.23642917
0.91275760 0.16210384 0.23640015
0.66409699 0.41195180 0.23661125
0.41293427 0.91170587 0.23635995
0.41367657 0.66321768 0.23693353
0.16312417 0.91255870 0.23636458
0.66233083 0.66206847 0.23644653
0.52902208 0.38454238 0.31898680
0.44220863 0.54955676 0.31231373
0.25663037 0.48308698 0.32395213
0.10754610 0.61285883 0.32237514
0.43202197 0.46397931 0.31725738
0.15917331 0.51183776 0.31748774
0.58348819 0.42126208 0.38837879
0.31910440 0.54706074 0.39880616
0.45696776 0.42279187 0.40001876
position of ions in cartesian coordinates (Angst):
11.01751901 6.37272426 0.01913508
9.63235014 8.77125166 0.01503985
8.24760624 6.37252071 0.02140698
6.86107650 8.77263706 0.01697445
12.40485809 3.96992082 0.02116933
11.01905921 1.57070317 0.02041222
9.63304801 3.97136278 0.01787479
2.70309909 1.57257557 0.01965948
15.17618914 8.77281056 0.02121843
13.78901416 6.37225042 0.02002525
12.40372189 8.77169880 0.01837420
5.47548068 6.37224140 0.02164376
8.24733052 1.56974993 0.01973007
6.86150380 3.97097488 0.02118705
5.47466819 1.57026611 0.02145085
4.08866187 3.97072409 0.02010107
12.40379466 7.16857325 2.31537522
11.01970361 4.76901763 2.31419918
9.63293612 7.17024709 2.31950792
13.79388285 4.76812526 2.32065201
11.01758911 9.57010295 2.31518696
4.09232729 2.37358750 2.32458164
8.24869200 9.57265735 2.31031371
12.41348036 2.37357137 2.32482074
8.24537227 4.77013179 2.31725898
6.86173649 7.16871104 2.31777117
5.47422535 4.76886410 2.31852189
15.17603375 7.16579927 2.31543884
9.63368671 2.36977127 2.31683133
13.78975668 9.57100963 2.31757449
6.85701387 2.37155207 2.31822177
16.56343645 9.56847386 2.31784584
5.47698936 3.16718493 4.58260246
4.08959679 5.56654036 4.56864190
2.71531337 3.16776256 4.59523793
12.39997959 5.56173422 4.56846497
6.86438492 0.76676776 4.57536579
11.01919331 7.96536128 4.57112559
4.08930987 0.76152878 4.57150734
13.79151355 7.97030290 4.56577036
9.63135134 5.56060527 4.57755605
8.25091930 3.15943985 4.56910383
6.86812818 5.56471665 4.56887083
11.02047042 3.16221969 4.57138096
8.24582459 7.96646209 4.57053002
1.31720876 0.76607146 4.57003409
5.47513429 7.97039661 4.56738451
9.63252341 0.76715768 4.57607961
6.86914523 3.94706897 6.82886025
5.47408502 1.54427033 6.86688143
4.07746670 3.97168549 6.87960929
8.25200403 1.55332237 6.88851124
5.48965650 6.38766031 6.82289346
15.17307877 8.76536582 6.86984332
13.77185098 6.37339704 6.83991788
12.40278826 8.76112136 6.86616790
2.70058209 1.54752333 6.86811644
12.39354236 3.95799091 6.86883753
11.01826600 1.55644595 6.86799442
9.64641039 3.95537027 6.87412739
9.63215601 8.75377724 6.86682652
8.26290411 6.36790880 6.88349040
6.86726421 8.76196572 6.86696103
11.01333825 6.35687462 6.86934188
7.99690573 3.69219772 9.26733576
7.94916262 5.27658932 9.07346699
5.52320329 4.63837730 9.41159057
4.58970468 5.88438646 9.36577521
7.36182989 4.45491431 9.21709194
4.60208517 4.91442897 9.22378445
8.80431981 4.04476326 11.28334041
6.57048186 5.25262370 11.58628065
7.41008086 4.05945160 11.62150960
--------------------------------------------------------------------------------------------------------
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 4646 (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 : 8992
total energy-change (2. order) : 0.4227764E+04 (-0.2538606E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14423.292582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005140 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741135
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403586.90193206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85074982
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00003820
eigenvalues EBANDS = 2470.76725613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.76353785 eV
energy without entropy = 4227.76357606 energy(sigma->0) = 4227.76355059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4331309E+04 (-0.3926227E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14423.292582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005140 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741135
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403586.90193206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85074982
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00318356
eigenvalues EBANDS = -1860.54537949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.54587602 eV
energy without entropy = -103.54905957 energy(sigma->0) = -103.54693720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3230168E+03 (-0.3018032E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14423.292582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005140 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741135
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403586.90193206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85074982
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00933166
eigenvalues EBANDS = -2183.56829383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.56264225 eV
energy without entropy = -426.57197391 energy(sigma->0) = -426.56575280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8552046E+01 (-0.8450139E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14423.292582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005140 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741135
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403586.90193206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85074982
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01164829
eigenvalues EBANDS = -2192.12265614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11468793 eV
energy without entropy = -435.12633622 energy(sigma->0) = -435.11857069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2927421E+00 (-0.2919843E+00)
number of electron 674.0000012 magnetization 69.8796780
augmentation part 188.3607746 magnetization 53.5794141
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14423.292582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99902E+01 rms(broyden)= 0.99898E+01
rms(prec ) = 0.10065E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741135
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403586.90193206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85074982
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01175037
eigenvalues EBANDS = -2192.41550034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.40743005 eV
energy without entropy = -435.41918041 energy(sigma->0) = -435.41134684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4699732E+02 (-0.1100335E+02)
number of electron 674.0000013 magnetization 67.0800241
augmentation part 199.4108137 magnetization 50.3609320
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.763143 electrons x Angstroem
Tr[quadrupol] -14409.696125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017038 eV
added-field ion interaction 6.427392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72058E+01 rms(broyden)= 0.72052E+01
rms(prec ) = 0.76917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9211
0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06262485
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -402746.31572252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95443809
PAW double counting = 52104.98886185 -50396.88995691
entropy T*S EENTRO = 0.01911176
eigenvalues EBANDS = -2906.76763899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.41011478 eV
energy without entropy = -388.42922654 energy(sigma->0) = -388.41648537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.3859700E+03 (-0.4084166E+02)
number of electron 674.0000011 magnetization 65.5260855
augmentation part 182.4998507 magnetization 46.9126913
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.290177 electrons x Angstroem
Tr[quadrupol] -14430.009258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.157507 eV
added-field ion interaction -109.279845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14574E+02 rms(broyden)= 0.14574E+02
rms(prec ) = 0.19399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
1.0812 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.21491930
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403594.24250068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39564853
PAW double counting = 56141.63499973 -54467.34738395
entropy T*S EENTRO = 0.00131748
eigenvalues EBANDS = -2286.57530571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -774.38013820 eV
energy without entropy = -774.38145568 energy(sigma->0) = -774.38057736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10024
total energy-change (2. order) : 0.2788931E+03 (-0.1078238E+02)
number of electron 674.0000013 magnetization 62.7508964
augmentation part 196.0243468 magnetization 50.5037974
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.029826 electrons x Angstroem
Tr[quadrupol] -14428.052452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.120536 eV
added-field ion interaction 53.432997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90424E+01 rms(broyden)= 0.90421E+01
rms(prec ) = 0.10230E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
1.4103 0.3282 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.96473179
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403360.49421741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34990729
PAW double counting = 58125.38781693 -56475.49399148
entropy T*S EENTRO = -0.02281144
eigenvalues EBANDS = -2380.71660188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.48699908 eV
energy without entropy = -495.46418764 energy(sigma->0) = -495.47939527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.7872095E+02 (-0.6831423E+01)
number of electron 674.0000012 magnetization 60.1881129
augmentation part 199.9551479 magnetization 48.9678154
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.649457 electrons x Angstroem
Tr[quadrupol] -14407.355255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012340 eV
added-field ion interaction -20.971718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57479E+01 rms(broyden)= 0.57474E+01
rms(prec ) = 0.77437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
1.7116 0.6384 0.3821 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.66821355
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -402748.68742550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.32606913
PAW double counting = 60834.34084457 -59213.40481300
entropy T*S EENTRO = -0.02725261
eigenvalues EBANDS = -2815.51985089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76604765 eV
energy without entropy = -416.73879504 energy(sigma->0) = -416.75696344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) : 0.4319855E+02 (-0.3748723E+01)
number of electron 674.0000013 magnetization 58.0752982
augmentation part 200.4046534 magnetization 42.1924031
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.387851 electrons x Angstroem
Tr[quadrupol] -14426.642817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056349 eV
added-field ion interaction -53.096923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29340E+01 rms(broyden)= 0.29339E+01
rms(prec ) = 0.38252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
1.9234 0.5984 0.5984 0.3840 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.49899936
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403221.61354094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71332472
PAW double counting = 61283.36432271 -59656.39484276
entropy T*S EENTRO = 0.01222197
eigenvalues EBANDS = -2275.68614652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.56749434 eV
energy without entropy = -373.57971631 energy(sigma->0) = -373.57156833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.1806877E+02 (-0.1912709E+01)
number of electron 674.0000013 magnetization 56.6109971
augmentation part 200.5435363 magnetization 41.1525336
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.604969 electrons x Angstroem
Tr[quadrupol] -14432.431752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010707 eV
added-field ion interaction 24.950143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44370E+01 rms(broyden)= 0.44364E+01
rms(prec ) = 0.59031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6966
2.1840 0.6998 0.4565 0.4565 0.1266 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.59170691
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403289.45308691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50313601
PAW double counting = 61986.11031133 -60364.00909322
entropy T*S EENTRO = -0.01961253
eigenvalues EBANDS = -2297.89779109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.63626239 eV
energy without entropy = -391.61664986 energy(sigma->0) = -391.62972488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9914
total energy-change (2. order) : 0.1545232E+02 (-0.5416165E+00)
number of electron 674.0000013 magnetization 55.7788807
augmentation part 200.8383988 magnetization 40.6096768
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.634236 electrons x Angstroem
Tr[quadrupol] -14426.959895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011768 eV
added-field ion interaction 22.372527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27123E+01 rms(broyden)= 0.27122E+01
rms(prec ) = 0.34000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6559
2.0211 0.6499 0.6499 0.4376 0.4376 0.1263 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.01303008
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403185.48489045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15673245
PAW double counting = 62575.02006876 -60959.66923290
entropy T*S EENTRO = -0.00859632
eigenvalues EBANDS = -2376.74921866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.18393992 eV
energy without entropy = -376.17534361 energy(sigma->0) = -376.18107448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) : 0.2724014E+01 (-0.2762719E+00)
number of electron 674.0000013 magnetization 54.6140381
augmentation part 201.1976922 magnetization 38.5464218
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.617279 electrons x Angstroem
Tr[quadrupol] -14422.526458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011147 eV
added-field ion interaction 16.249211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18973E+01 rms(broyden)= 0.18973E+01
rms(prec ) = 0.24038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6458
2.0942 0.6531 0.6531 0.6306 0.3728 0.3728 0.1264 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.89033472
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403087.99587558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08850021
PAW double counting = 62200.41305959 -60581.00692539
entropy T*S EENTRO = -0.00395535
eigenvalues EBANDS = -2469.38323102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.45992570 eV
energy without entropy = -373.45597035 energy(sigma->0) = -373.45860725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.1721499E+01 (-0.1572936E+00)
number of electron 674.0000013 magnetization 52.9032748
augmentation part 201.0998701 magnetization 37.0789606
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.538349 electrons x Angstroem
Tr[quadrupol] -14419.849300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008479 eV
added-field ion interaction 18.990130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12457E+01 rms(broyden)= 0.12456E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
2.1459 0.7931 0.7931 0.6158 0.4012 0.4012 0.1264 0.3046 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.63392222
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403038.27491520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.84127080
PAW double counting = 62384.93756353 -60767.00815353
entropy T*S EENTRO = -0.01328744
eigenvalues EBANDS = -2518.83599264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.18142516 eV
energy without entropy = -375.16813772 energy(sigma->0) = -375.17699601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.5282618E+01 (-0.1200218E+00)
number of electron 674.0000013 magnetization 50.8253542
augmentation part 201.0114274 magnetization 35.7630669
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.454198 electrons x Angstroem
Tr[quadrupol] -14418.007764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006035 eV
added-field ion interaction 13.311417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16353E+01 rms(broyden)= 0.16352E+01
rms(prec ) = 0.19971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
2.0300 0.8644 0.8644 0.6909 0.6909 0.3989 0.3989 0.1264 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.95765295
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403027.50150836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.58218516
PAW double counting = 62568.35167936 -60951.47164712
entropy T*S EENTRO = -0.01723012
eigenvalues EBANDS = -2524.90334187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.46404289 eV
energy without entropy = -380.44681276 energy(sigma->0) = -380.45829951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10657
total energy-change (2. order) :-0.2404664E+01 (-0.1415120E+00)
number of electron 674.0000013 magnetization 48.8881519
augmentation part 200.5251747 magnetization 33.2563763
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.259127 electrons x Angstroem
Tr[quadrupol] -14420.848812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001964 eV
added-field ion interaction 6.821234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13091E+01 rms(broyden)= 0.13091E+01
rms(prec ) = 0.16085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
1.8778 1.0997 1.0997 0.7156 0.7156 0.4867 0.3692 0.3692 0.1264 0.2735
0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.47154008
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403118.34058206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.27481930
PAW double counting = 62470.24409765 -60850.39845791
entropy T*S EENTRO = -0.00534942
eigenvalues EBANDS = -2431.65294213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86870738 eV
energy without entropy = -382.86335796 energy(sigma->0) = -382.86692424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.3318553E+01 (-0.1281486E+00)
number of electron 674.0000013 magnetization 45.6674305
augmentation part 200.1805990 magnetization 30.4239615
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.113393 electrons x Angstroem
Tr[quadrupol] -14423.487684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction 1.969995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94430E+00 rms(broyden)= 0.94428E+00
rms(prec ) = 0.11074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
1.9295 1.9295 1.0806 0.6793 0.6793 0.6696 0.3717 0.3717 0.1264 0.2857
0.2482 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.62188976
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403193.80458295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61234922
PAW double counting = 62389.59736097 -60767.97405101
entropy T*S EENTRO = -0.00459709
eigenvalues EBANDS = -2353.77379656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.18726055 eV
energy without entropy = -386.18266346 energy(sigma->0) = -386.18572819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11260
total energy-change (2. order) :-0.5290151E+01 (-0.1529418E+00)
number of electron 674.0000013 magnetization 43.3776158
augmentation part 200.0956765 magnetization 28.8007522
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.019647 electrons x Angstroem
Tr[quadrupol] -14425.182358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.868888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71303E+00 rms(broyden)= 0.71301E+00
rms(prec ) = 0.83602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7203
2.0850 2.0850 1.1022 0.6806 0.6806 0.7057 0.3867 0.3867 0.3962 0.1264
0.2667 0.2667 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78337121
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403235.41336964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.75018316
PAW double counting = 62339.70993109 -60717.79580101
entropy T*S EENTRO = -0.00425947
eigenvalues EBANDS = -2311.04563407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.47741160 eV
energy without entropy = -391.47315213 energy(sigma->0) = -391.47599177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.3216776E+01 (-0.7892679E-01)
number of electron 674.0000013 magnetization 40.4463081
augmentation part 200.2194597 magnetization 26.6391249
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.003390 electrons x Angstroem
Tr[quadrupol] -14424.708690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.180254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75980E+00 rms(broyden)= 0.75979E+00
rms(prec ) = 0.93376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7389
2.2082 2.2082 0.9734 0.9734 0.7424 0.7424 0.5044 0.3830 0.3830 0.3920
0.1264 0.2701 0.2435 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47201641
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403217.59682726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.44836595
PAW double counting = 62324.91631663 -60703.64683803
entropy T*S EENTRO = -0.00927529
eigenvalues EBANDS = -2329.81611338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.69418785 eV
energy without entropy = -394.68491255 energy(sigma->0) = -394.69109608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11502
total energy-change (2. order) :-0.3364896E+01 (-0.1265214E+00)
number of electron 674.0000013 magnetization 38.9110129
augmentation part 200.3932248 magnetization 26.4035779
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.091630 electrons x Angstroem
Tr[quadrupol] -14423.973736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction 5.145937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81607E+00 rms(broyden)= 0.81607E+00
rms(prec ) = 0.97895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
2.3466 2.1143 1.0289 1.0289 0.7621 0.7621 0.5205 0.5205 0.3750 0.3750
0.1264 0.2843 0.2534 0.2534 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.79796224
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403184.24216444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.17230358
PAW double counting = 62232.54990808 -60611.36158704
entropy T*S EENTRO = -0.01614365
eigenvalues EBANDS = -2369.49752965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.05908377 eV
energy without entropy = -398.04294012 energy(sigma->0) = -398.05370255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) :-0.1260466E+01 (-0.3495891E-01)
number of electron 674.0000013 magnetization 36.5513894
augmentation part 200.4189282 magnetization 24.6757467
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.127618 electrons x Angstroem
Tr[quadrupol] -14423.847675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction 7.167027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79934E+00 rms(broyden)= 0.79934E+00
rms(prec ) = 0.95627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7519
2.5711 2.0547 1.2230 1.2230 0.7019 0.7019 0.6928 0.6928 0.3791 0.3791
0.1264 0.3362 0.2653 0.2634 0.1938 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.81882130
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403176.46599728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.36073963
PAW double counting = 62190.21327989 -60568.88405503
entropy T*S EENTRO = -0.01682424
eigenvalues EBANDS = -2379.88368139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.31955001 eV
energy without entropy = -399.30272577 energy(sigma->0) = -399.31394193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11391
total energy-change (2. order) :-0.2060314E+01 (-0.6169383E-01)
number of electron 674.0000013 magnetization 31.8868393
augmentation part 200.3751741 magnetization 20.9208263
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.156865 electrons x Angstroem
Tr[quadrupol] -14424.008420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000720 eV
added-field ion interaction 8.809565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79381E+00 rms(broyden)= 0.79380E+00
rms(prec ) = 0.94142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
3.7226 2.2300 1.4724 1.4724 0.7045 0.7045 0.7008 0.7008 0.5942 0.3800
0.3800 0.1264 0.3252 0.2673 0.2496 0.1949 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.46111601
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403176.86604636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.96600917
PAW double counting = 62145.63713494 -60524.13277166
entropy T*S EENTRO = -0.01513896
eigenvalues EBANDS = -2381.96833429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.37986404 eV
energy without entropy = -401.36472508 energy(sigma->0) = -401.37481772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12653
total energy-change (2. order) :-0.3235631E+01 (-0.1496473E+00)
number of electron 674.0000013 magnetization 27.1102552
augmentation part 200.2544425 magnetization 18.0115380
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.135957 electrons x Angstroem
Tr[quadrupol] -14424.928162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000541 eV
added-field ion interaction 6.824059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68102E+00 rms(broyden)= 0.68101E+00
rms(prec ) = 0.77136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9220
5.1733 2.3141 1.5384 1.5384 0.7171 0.7171 0.7371 0.7371 0.6585 0.3786
0.3786 0.1264 0.3796 0.2922 0.2706 0.2479 0.1938 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.47578893
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403191.09348004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.66406144
PAW double counting = 62029.40830973 -60407.26321310
entropy T*S EENTRO = -0.02283102
eigenvalues EBANDS = -2367.32229849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.61549544 eV
energy without entropy = -404.59266442 energy(sigma->0) = -404.60788510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12595
total energy-change (2. order) :-0.3267031E+01 (-0.1192446E+00)
number of electron 674.0000013 magnetization 25.4849373
augmentation part 200.1678213 magnetization 18.2806458
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.041958 electrons x Angstroem
Tr[quadrupol] -14426.310669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.980818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52251E+00 rms(broyden)= 0.52250E+00
rms(prec ) = 0.54505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
5.4140 2.3273 1.5649 1.5649 0.7196 0.7196 0.7629 0.7629 0.5967 0.3777
0.3777 0.3753 0.1264 0.2672 0.2672 0.2534 0.2534 0.1953 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.63303728
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403209.65135849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.07091070
PAW double counting = 61895.34913004 -60272.47112449
entropy T*S EENTRO = -0.02844388
eigenvalues EBANDS = -2345.32284450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.88252623 eV
energy without entropy = -407.85408235 energy(sigma->0) = -407.87304493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.1740897E+01 (-0.1516671E-01)
number of electron 674.0000013 magnetization 24.7771745
augmentation part 200.1225210 magnetization 18.3488815
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.034275 electrons x Angstroem
Tr[quadrupol] -14426.951307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -2.845289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50515E+00 rms(broyden)= 0.50515E+00
rms(prec ) = 0.52250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
5.4218 2.3295 1.5664 1.5664 0.7197 0.7197 0.7632 0.7632 0.5949 0.3777
0.3777 0.3724 0.1264 0.2601 0.2601 0.2535 0.2535 0.1953 0.1953 0.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80694720
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403218.39001867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52445229
PAW double counting = 61864.72591309 -60241.69098920
entropy T*S EENTRO = -0.03013566
eigenvalues EBANDS = -2332.10775977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62342362 eV
energy without entropy = -409.59328795 energy(sigma->0) = -409.61337839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.5141446E+00 (-0.3717213E-02)
number of electron 674.0000013 magnetization 24.6051922
augmentation part 200.1126911 magnetization 18.5338964
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.057954 electrons x Angstroem
Tr[quadrupol] -14427.135123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -3.773459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49699E+00 rms(broyden)= 0.49699E+00
rms(prec ) = 0.51046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8585
5.3100 2.2784 1.5418 1.5418 0.7158 0.7192 0.7192 0.7715 0.7715 0.5038
0.5038 0.3788 0.3788 0.1264 0.3420 0.3420 0.2653 0.2489 0.1952 0.1959
0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.87871385
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403222.13092813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07128504
PAW double counting = 61853.59505204 -60230.51236359
entropy T*S EENTRO = -0.03097713
eigenvalues EBANDS = -2327.54651741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13756822 eV
energy without entropy = -410.10659109 energy(sigma->0) = -410.12724251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10981
total energy-change (2. order) :-0.1266493E+00 (-0.8918430E-03)
number of electron 674.0000013 magnetization 26.3594828
augmentation part 200.1084919 magnetization 20.3804434
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.055869 electrons x Angstroem
Tr[quadrupol] -14427.267910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -3.137610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49388E+00 rms(broyden)= 0.49388E+00
rms(prec ) = 0.50539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8879
5.1791 1.9803 2.1796 1.5138 1.5138 0.7217 0.7217 0.7613 0.7613 0.6122
0.6122 0.3801 0.3801 0.4255 0.1264 0.3313 0.2662 0.2662 0.2478 0.1939
0.1971 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51457005
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403222.91328689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95452831
PAW double counting = 61850.65240332 -60227.55699093
entropy T*S EENTRO = -0.03103647
eigenvalues EBANDS = -2327.42257205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.26421753 eV
energy without entropy = -410.23318106 energy(sigma->0) = -410.25387204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12035
total energy-change (2. order) : 0.5499493E+00 (-0.5735287E-02)
number of electron 674.0000013 magnetization 30.3399710
augmentation part 200.1195462 magnetization 23.3480661
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.007965 electrons x Angstroem
Tr[quadrupol] -14426.875887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.708745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46071E+00 rms(broyden)= 0.46071E+00
rms(prec ) = 0.46837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9687
5.1578 3.8919 2.1423 1.4423 1.4423 0.9611 0.9611 0.7185 0.7185 0.6651
0.6651 0.6355 0.3794 0.3794 0.1264 0.3606 0.3056 0.2715 0.2495 0.2495
0.1941 0.1969 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94352380
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403218.99857555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46928837
PAW double counting = 61883.20273519 -60260.27389945
entropy T*S EENTRO = -0.02865311
eigenvalues EBANDS = -2333.56685462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71426825 eV
energy without entropy = -409.68561515 energy(sigma->0) = -409.70471722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15167
total energy-change (2. order) : 0.1200479E+00 (-0.2328692E-01)
number of electron 674.0000013 magnetization 32.3253042
augmentation part 200.1296689 magnetization 23.2026610
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.081314 electrons x Angstroem
Tr[quadrupol] -14426.627435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 5.294427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46695E+00 rms(broyden)= 0.46693E+00
rms(prec ) = 0.51514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9784
5.0757 4.8075 2.1851 1.4254 1.4254 1.0244 1.0244 0.7172 0.7172 0.6592
0.6592 0.6137 0.3793 0.3793 0.1264 0.3567 0.2823 0.2823 0.2695 0.2695
0.2467 0.1940 0.1970 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.94650429
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403221.37661534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94693701
PAW double counting = 61923.25934815 -60300.54159954
entropy T*S EENTRO = -0.01076682
eigenvalues EBANDS = -2337.35619518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59422032 eV
energy without entropy = -409.58345350 energy(sigma->0) = -409.59063138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12697
total energy-change (2. order) :-0.3214026E+00 (-0.4587098E-02)
number of electron 674.0000013 magnetization 30.6674790
augmentation part 200.1382146 magnetization 20.9030118
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.130776 electrons x Angstroem
Tr[quadrupol] -14426.175698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000500 eV
added-field ion interaction 6.954207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53290E+00 rms(broyden)= 0.53289E+00
rms(prec ) = 0.60287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
5.2281 3.8748 2.1586 1.4363 1.4363 1.0096 1.0096 0.7177 0.7177 0.6609
0.6609 0.6286 0.3171 0.3793 0.3793 0.1264 0.3587 0.3084 0.3084 0.2632
0.2632 0.2472 0.1940 0.1970 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60597782
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403214.57730622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85499687
PAW double counting = 61926.48465122 -60303.76652280
entropy T*S EENTRO = -0.01116189
eigenvalues EBANDS = -2346.04442503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91562292 eV
energy without entropy = -409.90446103 energy(sigma->0) = -409.91190229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11037
total energy-change (2. order) :-0.2621754E+00 (-0.2249776E-02)
number of electron 674.0000013 magnetization 20.9655763
augmentation part 200.1240667 magnetization 11.7039472
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.091621 electrons x Angstroem
Tr[quadrupol] -14426.633307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction 4.325366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50875E+00 rms(broyden)= 0.50875E+00
rms(prec ) = 0.58206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
6.4462 2.0917 2.0917 2.1124 1.5158 1.5158 1.0556 1.0556 0.7175 0.7175
0.6556 0.6556 0.5500 0.5500 0.3794 0.3794 0.3652 0.1264 0.3137 0.2667
0.2667 0.2479 0.1941 0.1969 0.2141 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.97739089
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403222.38121895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52013889
PAW double counting = 61914.05833846 -60291.26892700
entropy T*S EENTRO = -0.00978849
eigenvalues EBANDS = -2335.61189921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17779830 eV
energy without entropy = -410.16800981 energy(sigma->0) = -410.17453547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16526
total energy-change (2. order) :-0.1279474E+01 (-0.1026306E+00)
number of electron 674.0000013 magnetization 11.0445036
augmentation part 200.0122834 magnetization 6.1747481
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.221304 electrons x Angstroem
Tr[quadrupol] -14429.936822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001433 eV
added-field ion interaction -9.127005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57510E+00 rms(broyden)= 0.57507E+00
rms(prec ) = 0.63722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
8.7811 2.5360 2.5360 2.1358 1.5897 1.5897 1.1308 1.1308 0.7173 0.7173
0.6589 0.6589 0.5721 0.5721 0.3795 0.3795 0.1264 0.3873 0.3504 0.3093
0.2699 0.2502 0.2502 0.1642 0.1969 0.1941 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.52383351
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403267.10630088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26716515
PAW double counting = 61820.75411920 -60197.49388680
entropy T*S EENTRO = -0.02324222
eigenvalues EBANDS = -2277.91712722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45727214 eV
energy without entropy = -411.43402993 energy(sigma->0) = -411.44952474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16125
total energy-change (2. order) :-0.9163831E+00 (-0.5397611E-01)
number of electron 674.0000013 magnetization 4.9063362
augmentation part 199.9190012 magnetization 3.2285369
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.525299 electrons x Angstroem
Tr[quadrupol] -14433.393636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008073 eV
added-field ion interaction -16.962508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48713E+00 rms(broyden)= 0.48709E+00
rms(prec ) = 0.54795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
11.2723 2.6010 2.6010 2.1556 1.6460 1.6460 1.0948 1.0948 0.7172 0.7172
0.6521 0.6521 0.6235 0.5163 0.5163 0.3794 0.3794 0.1264 0.3768 0.3269
0.3076 0.2677 0.2482 0.2523 0.1642 0.1970 0.1941 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.68169071
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403304.14332462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48428837
PAW double counting = 61717.16221598 -60093.45922218
entropy T*S EENTRO = 0.01108385
eigenvalues EBANDS = -2233.64855450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37365529 eV
energy without entropy = -412.38473914 energy(sigma->0) = -412.37734991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15057
total energy-change (2. order) :-0.1283957E+01 (-0.2065159E-01)
number of electron 674.0000013 magnetization 4.5493542
augmentation part 199.7537491 magnetization 3.6252563
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.693766 electrons x Angstroem
Tr[quadrupol] -14435.276564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014081 eV
added-field ion interaction -16.192714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50348E+00 rms(broyden)= 0.50318E+00
rms(prec ) = 0.56814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
11.4734 2.5470 2.5470 2.1721 1.6999 1.6999 1.0459 1.0459 0.7173 0.7173
0.6643 0.6643 0.6703 0.4787 0.4787 0.3793 0.3793 0.3834 0.3579 0.1264
0.3023 0.2674 0.2555 0.2471 0.1940 0.1969 0.2141 0.1641 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.44547642
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403316.12506515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29059045
PAW double counting = 61668.70860691 -60044.89277279
entropy T*S EENTRO = 0.00635336
eigenvalues EBANDS = -2222.62896877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65761244 eV
energy without entropy = -413.66396581 energy(sigma->0) = -413.65973023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) : 0.1227533E+00 (-0.7610755E-03)
number of electron 674.0000013 magnetization 3.3112477
augmentation part 199.9302296 magnetization 2.6274748
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.693634 electrons x Angstroem
Tr[quadrupol] -14435.350770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014075 eV
added-field ion interaction -12.050571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44043E+00 rms(broyden)= 0.44028E+00
rms(prec ) = 0.49006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
13.4878 2.5027 2.5027 1.9946 1.7436 1.7436 1.0994 1.0994 0.8415 0.8415
0.7192 0.7192 0.5938 0.5938 0.5193 0.5193 0.3795 0.3795 0.1264 0.3635
0.3131 0.3131 0.2694 0.2500 0.2500 0.1970 0.1941 0.1898 0.1642 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.58762415
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403309.36185484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37678451
PAW double counting = 61670.15931103 -60046.35917694
entropy T*S EENTRO = 0.00737708
eigenvalues EBANDS = -2233.48309123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53485913 eV
energy without entropy = -413.54223621 energy(sigma->0) = -413.53731816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14627
total energy-change (2. order) :-0.6801907E+00 (-0.8986249E-02)
number of electron 674.0000013 magnetization 3.2712495
augmentation part 199.6008200 magnetization 3.5293555
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.726420 electrons x Angstroem
Tr[quadrupol] -14435.916370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015437 eV
added-field ion interaction -10.452805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59840E+00 rms(broyden)= 0.59743E+00
rms(prec ) = 0.68944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
13.5516 2.5200 2.5200 2.0015 1.7199 1.7199 1.1064 1.1064 0.8264 0.8264
0.7193 0.7193 0.5931 0.5931 0.5137 0.5137 0.3795 0.3795 0.3631 0.1264
0.3129 0.3129 0.2695 0.2500 0.2500 0.0355 0.1970 0.1941 0.1900 0.1642
0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.18402815
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403311.19203157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68756630
PAW double counting = 61714.88438299 -60091.72009834
entropy T*S EENTRO = 0.01103057
eigenvalues EBANDS = -2232.60809504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21504983 eV
energy without entropy = -414.22608041 energy(sigma->0) = -414.21872669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10677
total energy-change (2. order) : 0.3166384E+00 (-0.3697173E-03)
number of electron 674.0000013 magnetization 3.4193301
augmentation part 199.7152473 magnetization 3.7218771
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.703697 electrons x Angstroem
Tr[quadrupol] -14434.588531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014487 eV
added-field ion interaction -35.320547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54246E+00 rms(broyden)= 0.54242E+00
rms(prec ) = 0.62619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
13.6756 2.5674 2.5674 1.9846 1.6809 1.6809 1.1234 1.1234 0.8026 0.8026
0.7199 0.7199 0.5857 0.5857 0.4815 0.4815 0.3795 0.3795 0.2422 0.2422
0.3617 0.1264 0.3060 0.3060 0.2694 0.2497 0.2497 0.1970 0.1941 0.1885
0.1642 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.31723702
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403309.55351186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97540804
PAW double counting = 61716.19821262 -60093.05239891
entropy T*S EENTRO = 0.00883386
eigenvalues EBANDS = -2209.33035932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89841144 eV
energy without entropy = -413.90724530 energy(sigma->0) = -413.90135606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10594
total energy-change (2. order) :-0.5847054E-01 (-0.2587098E-03)
number of electron 674.0000013 magnetization 3.7942909
augmentation part 199.5734283 magnetization 4.2522078
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.700654 electrons x Angstroem
Tr[quadrupol] -14433.997665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014362 eV
added-field ion interaction -47.710699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62934E+00 rms(broyden)= 0.62925E+00
rms(prec ) = 0.72172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
14.1020 2.5089 2.5089 1.8566 1.8566 1.8497 1.1143 1.1143 0.9291 0.9291
0.7180 0.7180 0.5774 0.5774 0.5807 0.5807 0.3956 0.3794 0.3794 0.3787
0.3787 0.1264 0.3211 0.2977 0.2684 0.2535 0.2478 0.2148 0.1969 0.1940
0.1642 0.1867 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.92720990
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403312.63558103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95789123
PAW double counting = 61719.34027535 -60096.21896760
entropy T*S EENTRO = 0.01661786
eigenvalues EBANDS = -2193.88249479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95688198 eV
energy without entropy = -413.97349984 energy(sigma->0) = -413.96242127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14915
total energy-change (2. order) :-0.1866529E+00 (-0.3727852E-02)
number of electron 674.0000013 magnetization 4.7015086
augmentation part 200.0310585 magnetization 4.3082068
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.593130 electrons x Angstroem
Tr[quadrupol] -14433.368720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010292 eV
added-field ion interaction -45.697891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46949E+00 rms(broyden)= 0.46777E+00
rms(prec ) = 0.60551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
14.8286 2.6110 2.6110 1.9435 1.9435 1.6446 1.1692 1.1692 0.9785 0.9785
0.7171 0.7171 0.4037 0.6068 0.6068 0.5684 0.4987 0.4987 0.3794 0.3794
0.3807 0.1264 0.3286 0.2961 0.2864 0.2698 0.2485 0.2485 0.1642 0.1970
0.1943 0.1932 0.1841 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.94408776
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403294.19811573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71203590
PAW double counting = 61746.92454608 -60124.03005470
entropy T*S EENTRO = 0.00385863
eigenvalues EBANDS = -2214.03805992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14353486 eV
energy without entropy = -414.14739349 energy(sigma->0) = -414.14482107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15457
total energy-change (2. order) :-0.4531452E+00 (-0.3330167E-02)
number of electron 674.0000013 magnetization 3.5024873
augmentation part 200.0332454 magnetization 2.9199062
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.579212 electrons x Angstroem
Tr[quadrupol] -14432.632379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009815 eV
added-field ion interaction -48.081861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33401E+00 rms(broyden)= 0.33389E+00
rms(prec ) = 0.40823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
17.7977 2.5655 2.5655 2.0575 2.0575 1.4576 1.4576 1.4488 0.9289 0.9289
0.7165 0.7165 0.6964 0.6964 0.4136 0.6304 0.5260 0.5260 0.3794 0.3794
0.4145 0.3627 0.1264 0.3297 0.3053 0.2706 0.2522 0.2504 0.2421 0.1970
0.1941 0.1642 0.1886 0.1764 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.56059563
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403280.51894406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07125570
PAW double counting = 61792.23565904 -60169.78003965
entropy T*S EENTRO = 0.00519837
eigenvalues EBANDS = -2224.70857225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59668010 eV
energy without entropy = -414.60187847 energy(sigma->0) = -414.59841289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15914
total energy-change (2. order) :-0.8024775E+00 (-0.4411443E-02)
number of electron 674.0000013 magnetization 2.2536773
augmentation part 200.0709017 magnetization 1.8399015
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.644587 electrons x Angstroem
Tr[quadrupol] -14433.304342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012155 eV
added-field ion interaction -30.430423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24815E+00 rms(broyden)= 0.24814E+00
rms(prec ) = 0.26920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
20.6124 2.4026 2.4026 2.0991 2.0991 1.5696 1.5696 1.5157 0.9770 0.9770
0.7170 0.7170 0.7344 0.7344 0.4181 0.6208 0.5048 0.5048 0.3794 0.3794
0.4219 0.3569 0.3569 0.1264 0.3137 0.3137 0.2692 0.2539 0.2481 0.2379
0.0782 0.1970 0.1941 0.1877 0.1642 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.20969268
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403261.48775486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05138115
PAW double counting = 61792.69107796 -60170.56757818
entropy T*S EENTRO = 0.00376709
eigenvalues EBANDS = -2260.83791059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39915765 eV
energy without entropy = -415.40292474 energy(sigma->0) = -415.40041334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14659
total energy-change (2. order) :-0.2626151E+00 (-0.1924057E-02)
number of electron 674.0000013 magnetization 2.4130563
augmentation part 200.0803465 magnetization 2.2303166
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.641466 electrons x Angstroem
Tr[quadrupol] -14433.016393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012038 eV
added-field ion interaction -39.852553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21062E+00 rms(broyden)= 0.21062E+00
rms(prec ) = 0.24053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
21.2921 2.3554 2.3554 2.1078 2.1078 1.6651 1.6000 1.6000 0.9768 0.9768
0.7174 0.7174 0.7538 0.7538 0.4206 0.6284 0.4994 0.4994 0.3794 0.3794
0.4431 0.4431 0.3758 0.1264 0.3376 0.3001 0.3001 0.2686 0.2494 0.2494
0.0782 0.2191 0.1970 0.1941 0.1874 0.1642 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.78767987
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403257.22998649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67290915
PAW double counting = 61787.57830607 -60165.57239146
entropy T*S EENTRO = 0.00265354
eigenvalues EBANDS = -2255.43911052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66177273 eV
energy without entropy = -415.66442626 energy(sigma->0) = -415.66265724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11859
total energy-change (2. order) :-0.1976188E+00 (-0.4223459E-03)
number of electron 674.0000013 magnetization 2.6318385
augmentation part 200.0762417 magnetization 2.4104132
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.613457 electrons x Angstroem
Tr[quadrupol] -14432.438843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011009 eV
added-field ion interaction -43.603366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20416E+00 rms(broyden)= 0.20416E+00
rms(prec ) = 0.23639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
21.4750 2.3330 2.3330 2.0883 2.0883 1.7422 1.6457 1.6457 0.9920 0.9920
0.7177 0.7177 0.7693 0.7693 0.4217 0.6267 0.5338 0.5338 0.4836 0.4836
0.3794 0.3794 0.3589 0.3589 0.1264 0.3086 0.3086 0.2709 0.2518 0.2518
0.2450 0.0782 0.1941 0.1970 0.2041 0.1872 0.1642 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.03789537
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403249.61023010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42807159
PAW double counting = 61798.13988690 -60176.19804747
entropy T*S EENTRO = 0.00286802
eigenvalues EBANDS = -2259.19800299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85939156 eV
energy without entropy = -415.86225958 energy(sigma->0) = -415.86034757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.1257822E+00 (-0.4052385E-03)
number of electron 674.0000013 magnetization 2.7845038
augmentation part 200.0789252 magnetization 2.5130684
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.581817 electrons x Angstroem
Tr[quadrupol] -14431.994321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009903 eV
added-field ion interaction -43.090381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20427E+00 rms(broyden)= 0.20427E+00
rms(prec ) = 0.23978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
21.6327 2.2793 2.2793 2.0536 2.0536 1.8043 1.7541 1.7541 1.0348 1.0348
0.7175 0.7175 0.8295 0.8295 0.4224 0.6201 0.6201 0.5904 0.5334 0.5334
0.3794 0.3794 0.3949 0.3700 0.1264 0.3349 0.3056 0.2904 0.2681 0.2514
0.2484 0.0782 0.2251 0.1970 0.1941 0.1876 0.1642 0.1762 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.55198645
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403238.88644624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24661075
PAW double counting = 61806.09298250 -60184.21431073
entropy T*S EENTRO = 0.00270739
eigenvalues EBANDS = -2270.31687099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98517376 eV
energy without entropy = -415.98788116 energy(sigma->0) = -415.98607623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13100
total energy-change (2. order) :-0.5311520E-01 (-0.1096579E-02)
number of electron 674.0000013 magnetization 2.6152369
augmentation part 200.1019841 magnetization 2.3012044
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.526312 electrons x Angstroem
Tr[quadrupol] -14431.383767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008104 eV
added-field ion interaction -37.409234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21404E+00 rms(broyden)= 0.21404E+00
rms(prec ) = 0.25324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
21.7713 2.2487 2.2487 2.1514 2.1514 1.7715 1.7184 1.7184 1.0279 1.0279
0.8978 0.8978 0.7170 0.7170 0.4227 0.6686 0.6686 0.5728 0.5151 0.5151
0.3794 0.3794 0.4285 0.1264 0.3492 0.3252 0.3252 0.2957 0.2957 0.2678
0.2490 0.2490 0.0782 0.2196 0.1970 0.1941 0.1875 0.1642 0.1730 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.23493317
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403216.00808165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07820133
PAW double counting = 61815.15288261 -60193.41847299
entropy T*S EENTRO = 0.00308711
eigenvalues EBANDS = -2298.61900565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03828896 eV
energy without entropy = -416.04137607 energy(sigma->0) = -416.03931800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12466
total energy-change (2. order) : 0.8012961E-01 (-0.8339908E-03)
number of electron 674.0000013 magnetization 2.4677703
augmentation part 200.1295768 magnetization 2.1803591
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.479162 electrons x Angstroem
Tr[quadrupol] -14430.939962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006717 eV
added-field ion interaction -32.628307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22852E+00 rms(broyden)= 0.22852E+00
rms(prec ) = 0.27100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
21.8800 2.2263 2.2263 2.3060 2.3060 1.7799 1.6294 1.6294 1.0822 1.0822
0.8972 0.8972 0.7164 0.7164 0.4228 0.7213 0.7213 0.5605 0.4982 0.4982
0.4777 0.3794 0.3794 0.3783 0.3783 0.3589 0.1264 0.3038 0.3038 0.0782
0.2690 0.2495 0.2495 0.2347 0.2326 0.1970 0.1941 0.1876 0.1642 0.1723
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.01724666
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403197.27195025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07479879
PAW double counting = 61819.53666407 -60197.91027881
entropy T*S EENTRO = 0.00277745
eigenvalues EBANDS = -2321.94558437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95815935 eV
energy without entropy = -415.96093680 energy(sigma->0) = -415.95908517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12155
total energy-change (2. order) : 0.8271770E-01 (-0.9871049E-03)
number of electron 674.0000013 magnetization 2.5186315
augmentation part 200.1534429 magnetization 2.2618912
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.424359 electrons x Angstroem
Tr[quadrupol] -14430.353067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005268 eV
added-field ion interaction -28.896494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25376E+00 rms(broyden)= 0.25376E+00
rms(prec ) = 0.29801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
21.8747 2.2219 2.2219 2.3255 2.3255 1.7643 1.6263 1.6263 1.0889 1.0889
0.8800 0.8800 0.7162 0.7162 0.7317 0.7317 0.4229 0.5634 0.4818 0.4818
0.4615 0.3794 0.3794 0.3880 0.3880 0.3598 0.1264 0.3051 0.3051 0.0782
0.2686 0.2487 0.2487 0.2352 0.2352 0.1970 0.1941 0.1887 0.1846 0.1723
0.1642 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.75050856
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403178.65736820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09312665
PAW double counting = 61823.54526237 -60201.98542334
entropy T*S EENTRO = 0.00270730
eigenvalues EBANDS = -2344.16242210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87544165 eV
energy without entropy = -415.87814895 energy(sigma->0) = -415.87634409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) : 0.6392422E-01 (-0.3202163E-03)
number of electron 674.0000013 magnetization 2.4919639
augmentation part 200.1616796 magnetization 2.2294223
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.393796 electrons x Angstroem
Tr[quadrupol] -14430.067519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004537 eV
added-field ion interaction -26.815338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27380E+00 rms(broyden)= 0.27380E+00
rms(prec ) = 0.32065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
21.9204 2.2325 2.2325 2.3134 2.3134 1.8514 1.6417 1.6417 1.1208 1.1208
0.7674 0.9514 0.9514 0.7168 0.7168 0.4231 0.7231 0.7231 0.5709 0.5248
0.5248 0.4901 0.3794 0.3794 0.4093 0.4093 0.3668 0.1264 0.3123 0.3123
0.0782 0.2811 0.2691 0.2525 0.2482 0.2367 0.2230 0.1970 0.1941 0.1876
0.1642 0.1722 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.83239576
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403170.42332091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14249247
PAW double counting = 61826.14891723 -60204.60380167
entropy T*S EENTRO = 0.00276936
eigenvalues EBANDS = -2354.44913678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81151743 eV
energy without entropy = -415.81428679 energy(sigma->0) = -415.81244055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) : 0.3922708E-01 (-0.2182306E-04)
number of electron 674.0000013 magnetization 2.2983552
augmentation part 200.1615000 magnetization 2.0399854
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.398152 electrons x Angstroem
Tr[quadrupol] -14430.100926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004638 eV
added-field ion interaction -27.111968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26980E+00 rms(broyden)= 0.26980E+00
rms(prec ) = 0.31617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
21.9561 2.4422 2.4422 2.2388 2.2388 1.7610 1.6917 1.6917 1.5156 1.1780
1.1780 0.9855 0.9855 0.7170 0.7170 0.7294 0.7294 0.4230 0.5397 0.5397
0.5656 0.4949 0.4949 0.3794 0.3794 0.3825 0.3825 0.1264 0.3283 0.3283
0.2912 0.2912 0.0782 0.2678 0.2496 0.2496 0.2314 0.2262 0.1970 0.1941
0.1876 0.1642 0.1722 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.53566517
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403171.24944466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18140909
PAW double counting = 61825.61604718 -60204.07052073
entropy T*S EENTRO = 0.00272797
eigenvalues EBANDS = -2353.32634148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77229036 eV
energy without entropy = -415.77501833 energy(sigma->0) = -415.77319968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12632
total energy-change (2. order) :-0.1063268E-01 (-0.5463117E-03)
number of electron 674.0000013 magnetization 2.6508210
augmentation part 200.1566049 magnetization 2.4171720
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.436641 electrons x Angstroem
Tr[quadrupol] -14430.437680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005578 eV
added-field ion interaction -25.824538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23084E+00 rms(broyden)= 0.23084E+00
rms(prec ) = 0.26849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
21.2123 3.1465 2.2449 2.0571 2.0571 1.9457 1.7438 1.7438 1.0051 1.0051
0.3802 0.9053 0.9053 0.7399 0.7399 0.6685 0.6685 0.4389 0.4389 0.4580
0.4580 0.0704 0.4152 0.3819 0.3819 0.3026 0.3026 0.2935 0.2619 0.2619
0.1537 0.2454 0.2310 0.2219 0.1666 0.1690 0.1829 0.1829 0.1969 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.82215513
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403175.04231746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15944753
PAW double counting = 61825.99238223 -60204.47323812
entropy T*S EENTRO = 0.00251266
eigenvalues EBANDS = -2350.78203211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78292303 eV
energy without entropy = -415.78543569 energy(sigma->0) = -415.78376058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16862
total energy-change (2. order) :-0.1548281E+00 (-0.2801137E-02)
number of electron 674.0000013 magnetization 0.9244812
augmentation part 200.1631122 magnetization 0.5769584
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.399463 electrons x Angstroem
Tr[quadrupol] -14429.476161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004668 eV
added-field ion interaction -22.433865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16597E+00 rms(broyden)= 0.16597E+00
rms(prec ) = 0.18796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
22.3739 2.6076 3.1917 2.0880 2.0880 2.0350 1.8217 1.8217 0.9967 0.9967
0.9928 0.9928 0.4018 0.7523 0.7523 0.6713 0.6713 0.4420 0.4420 0.4719
0.4719 0.0687 0.4256 0.3867 0.3867 0.3307 0.3098 0.2872 0.2872 0.2537
0.2537 0.2450 0.1572 0.2309 0.2207 0.1688 0.1658 0.1896 0.1896 0.1968
0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.21373768
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403149.71703193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88511818
PAW double counting = 61849.30272167 -60228.03582528
entropy T*S EENTRO = 0.00260771
eigenvalues EBANDS = -2379.12724630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93775118 eV
energy without entropy = -415.94035888 energy(sigma->0) = -415.93862041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17113
total energy-change (2. order) :-0.1730099E+00 (-0.5688692E-02)
number of electron 674.0000013 magnetization 0.1154375
augmentation part 200.1678952 magnetization 0.0700625
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.473302 electrons x Angstroem
Tr[quadrupol] -14429.788302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006554 eV
added-field ion interaction -26.580675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78825E-01 rms(broyden)= 0.78817E-01
rms(prec ) = 0.96017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
22.8049 2.6906 3.1138 2.1019 2.1019 2.2203 1.8473 1.8473 1.1720 1.1720
0.9651 0.9651 0.4095 0.7347 0.7347 0.6609 0.6609 0.6209 0.4529 0.4529
0.4543 0.4543 0.0673 0.4276 0.3824 0.3824 0.3111 0.2937 0.2937 0.2839
0.1573 0.1688 0.1658 0.1882 0.1882 0.1931 0.1968 0.2635 0.2220 0.2310
0.2493 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.06504231
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403154.59576304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64034151
PAW double counting = 61834.32530553 -60213.05400037
entropy T*S EENTRO = 0.00094207
eigenvalues EBANDS = -2370.03079616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11076105 eV
energy without entropy = -416.11170312 energy(sigma->0) = -416.11107507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16161
total energy-change (2. order) :-0.1865145E+00 (-0.1822577E-02)
number of electron 674.0000013 magnetization 0.4173375
augmentation part 200.1658951 magnetization 0.5189825
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.502798 electrons x Angstroem
Tr[quadrupol] -14429.733933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007396 eV
added-field ion interaction -26.736987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70637E-01 rms(broyden)= 0.70625E-01
rms(prec ) = 0.73934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
22.7400 2.6842 3.1699 2.0886 2.0886 2.2645 1.8151 1.8151 1.3661 1.3661
0.9595 0.9595 0.4097 0.7571 0.7571 0.6945 0.6519 0.6519 0.4560 0.4560
0.4986 0.4986 0.0684 0.4179 0.4179 0.3842 0.3402 0.3034 0.3034 0.2976
0.2899 0.1563 0.1735 0.1735 0.1657 0.1857 0.1968 0.1936 0.2219 0.2297
0.2443 0.2495 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.90788785
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403152.59122773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40903141
PAW double counting = 61826.86519939 -60205.55002708
entropy T*S EENTRO = 0.00099597
eigenvalues EBANDS = -2371.87730249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29727557 eV
energy without entropy = -416.29827153 energy(sigma->0) = -416.29760756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14625
total energy-change (2. order) :-0.1968839E+00 (-0.4219406E-03)
number of electron 674.0000013 magnetization 0.5918731
augmentation part 200.1616704 magnetization 0.6258856
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.470807 electrons x Angstroem
Tr[quadrupol] -14429.137042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006485 eV
added-field ion interaction -23.631126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60839E-01 rms(broyden)= 0.60838E-01
rms(prec ) = 0.67501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
22.9435 2.6605 3.4698 2.1015 2.1015 2.3799 1.7669 1.7669 1.4885 1.4885
0.9734 0.9734 0.4127 0.8651 0.8651 0.7085 0.7085 0.6605 0.6605 0.4547
0.4547 0.4466 0.4466 0.4509 0.0687 0.3675 0.3675 0.3429 0.3075 0.3075
0.2982 0.1557 0.1732 0.1732 0.1657 0.1856 0.1968 0.1936 0.2218 0.2304
0.2638 0.2606 0.2431 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.01466054
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403140.49190447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21276025
PAW double counting = 61831.88213170 -60210.52043563
entropy T*S EENTRO = 0.00049674
eigenvalues EBANDS = -2387.13003574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49415950 eV
energy without entropy = -416.49465624 energy(sigma->0) = -416.49432508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15507
total energy-change (2. order) :-0.3706776E-01 (-0.1205686E-02)
number of electron 674.0000013 magnetization -0.1850739
augmentation part 200.1683806 magnetization -0.2030590
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.392037 electrons x Angstroem
Tr[quadrupol] -14427.981585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004496 eV
added-field ion interaction -19.677461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39061E-01 rms(broyden)= 0.39051E-01
rms(prec ) = 0.42218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
17.8269 3.2306 2.0114 2.4587 2.1786 2.1786 1.4067 1.4067 0.4565 1.0780
1.0780 0.7706 0.7706 0.8360 0.6688 0.5778 0.5778 0.4877 0.4877 0.0542
0.4198 0.4198 0.4179 0.3660 0.3660 0.1337 0.3323 0.1723 0.1658 0.1658
0.1863 0.1956 0.2037 0.2896 0.2896 0.2727 0.2575 0.2294 0.2400 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.97031350
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403115.67711598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16069261
PAW double counting = 61840.12000234 -60218.73349728
entropy T*S EENTRO = 0.00054973
eigenvalues EBANDS = -2415.91033929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53122726 eV
energy without entropy = -416.53177699 energy(sigma->0) = -416.53141051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14873
total energy-change (2. order) :-0.6416036E-01 (-0.4546162E-03)
number of electron 674.0000013 magnetization -0.4058524
augmentation part 200.1839752 magnetization -0.2847856
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.373090 electrons x Angstroem
Tr[quadrupol] -14427.602733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004072 eV
added-field ion interaction -16.500134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45088E-01 rms(broyden)= 0.45086E-01
rms(prec ) = 0.46433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
18.2885 4.4404 1.9851 2.1391 2.1391 2.3704 1.7599 1.2718 1.1842 1.1842
0.4560 0.8579 0.8579 0.7777 0.7777 0.5757 0.5757 0.5381 0.4581 0.4581
0.0542 0.4638 0.4466 0.3684 0.3684 0.3464 0.1371 0.3139 0.1658 0.1665
0.1744 0.1836 0.1942 0.1979 0.2911 0.2741 0.2741 0.2573 0.2293 0.2401
0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.14806438
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403101.45203222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04205392
PAW double counting = 61839.91187378 -60218.56336246
entropy T*S EENTRO = 0.00109909
eigenvalues EBANDS = -2433.22125121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59538762 eV
energy without entropy = -416.59648670 energy(sigma->0) = -416.59575398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14173
total energy-change (2. order) :-0.7006911E-01 (-0.4699844E-03)
number of electron 674.0000013 magnetization -0.2193691
augmentation part 200.1906009 magnetization -0.0730536
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.335696 electrons x Angstroem
Tr[quadrupol] -14426.788803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003297 eV
added-field ion interaction -13.844772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45486E-01 rms(broyden)= 0.45485E-01
rms(prec ) = 0.46772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
18.3723 5.5598 2.0166 2.1488 2.1488 2.3783 1.9961 1.2597 1.2597 1.2390
0.4335 0.8745 0.8745 0.7761 0.7761 0.7026 0.4745 0.4745 0.5772 0.5772
0.0524 0.4619 0.4619 0.3980 0.3980 0.3688 0.3433 0.1376 0.3096 0.2918
0.1658 0.1663 0.1727 0.1855 0.1958 0.2008 0.2681 0.2681 0.2573 0.2298
0.2396 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.80420166
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403083.66700869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94739741
PAW double counting = 61843.42561046 -60222.07953651
entropy T*S EENTRO = 0.00129663
eigenvalues EBANDS = -2453.63558479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66545673 eV
energy without entropy = -416.66675335 energy(sigma->0) = -416.66588894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13639
total energy-change (2. order) :-0.6848998E-01 (-0.2817680E-03)
number of electron 674.0000013 magnetization 0.0780154
augmentation part 200.1906747 magnetization 0.1779435
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.312468 electrons x Angstroem
Tr[quadrupol] -14426.267980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002856 eV
added-field ion interaction -11.954518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36358E-01 rms(broyden)= 0.36357E-01
rms(prec ) = 0.37694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
18.4856 6.8815 2.1485 2.2304 2.2304 2.4377 2.1630 1.3213 1.3213 0.3861
1.1284 1.0199 0.7818 0.7818 0.8470 0.8470 0.6208 0.5235 0.5235 0.0497
0.5037 0.4809 0.4809 0.4114 0.4114 0.3685 0.3537 0.1372 0.3220 0.1721
0.1660 0.1660 0.1859 0.1959 0.2014 0.2910 0.2928 0.2682 0.2682 0.2301
0.2574 0.2377 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.69489684
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403073.38478182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87826943
PAW double counting = 61847.74696016 -60226.40680617
entropy T*S EENTRO = 0.00104229
eigenvalues EBANDS = -2465.80169455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73394670 eV
energy without entropy = -416.73498900 energy(sigma->0) = -416.73429413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14074
total energy-change (2. order) :-0.9231234E-01 (-0.3853533E-03)
number of electron 674.0000013 magnetization 0.1191224
augmentation part 200.1851022 magnetization 0.1438882
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.302428 electrons x Angstroem
Tr[quadrupol] -14425.860082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002676 eV
added-field ion interaction -10.668081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26591E-01 rms(broyden)= 0.26590E-01
rms(prec ) = 0.29159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
19.1983 7.4225 2.2742 2.2743 2.2743 2.5109 2.1740 1.3916 1.3916 1.1302
1.1302 0.3611 0.8615 0.8615 0.7456 0.7456 0.6213 0.6213 0.5135 0.5135
0.0479 0.5175 0.4582 0.4582 0.4131 0.4131 0.3648 0.3476 0.1417 0.3146
0.1656 0.1662 0.1766 0.1844 0.1941 0.1991 0.2916 0.2792 0.2310 0.2389
0.2439 0.2610 0.2610 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.98151431
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403066.87467652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79602969
PAW double counting = 61851.28220701 -60229.94027952
entropy T*S EENTRO = 0.00074469
eigenvalues EBANDS = -2473.60996583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82625905 eV
energy without entropy = -416.82700374 energy(sigma->0) = -416.82650728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12235
total energy-change (2. order) :-0.3570008E-01 (-0.1074855E-03)
number of electron 674.0000013 magnetization 0.1596279
augmentation part 200.1802467 magnetization 0.1617839
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.310159 electrons x Angstroem
Tr[quadrupol] -14425.899933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002814 eV
added-field ion interaction -10.015406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22214E-01 rms(broyden)= 0.22214E-01
rms(prec ) = 0.26535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
12.1025 4.7208 1.9395 2.6703 1.5554 1.5554 1.9307 1.7950 0.4085 1.0460
1.0460 0.9078 0.7538 0.7538 0.7136 0.6927 0.5074 0.5074 0.0573 0.5155
0.4520 0.4520 0.4520 0.1185 0.3404 0.3404 0.3428 0.1648 0.1648 0.1703
0.1875 0.2006 0.3046 0.2715 0.2654 0.2654 0.2286 0.2379 0.2476 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.63405067
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403067.94744773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76711573
PAW double counting = 61850.13480077 -60228.78163690
entropy T*S EENTRO = 0.00059472
eigenvalues EBANDS = -2473.20760349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86195913 eV
energy without entropy = -416.86255384 energy(sigma->0) = -416.86215737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10922
total energy-change (2. order) :-0.1230238E-01 (-0.3258397E-04)
number of electron 674.0000013 magnetization 0.1549297
augmentation part 200.1792285 magnetization 0.1352579
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.317206 electrons x Angstroem
Tr[quadrupol] -14426.062040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002944 eV
added-field ion interaction -9.296533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16372E-01 rms(broyden)= 0.16372E-01
rms(prec ) = 0.18266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
12.0067 5.5154 1.9723 2.7081 1.9132 1.9132 1.5452 1.5452 1.1461 1.1461
0.4278 0.7572 0.7572 0.8830 0.7633 0.7633 0.5330 0.5330 0.5984 0.5231
0.4390 0.4390 0.0683 0.0980 0.3624 0.3624 0.3419 0.1651 0.1651 0.1679
0.1874 0.2007 0.3145 0.3025 0.2720 0.2720 0.2286 0.2543 0.2379 0.2474
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.35279399
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403070.39703494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76256702
PAW double counting = 61848.47218047 -60227.12055549
entropy T*S EENTRO = 0.00061954
eigenvalues EBANDS = -2471.48299922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87426151 eV
energy without entropy = -416.87488105 energy(sigma->0) = -416.87446803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12271
total energy-change (2. order) :-0.3083451E-01 (-0.1294998E-03)
number of electron 674.0000013 magnetization 0.0934320
augmentation part 200.1789424 magnetization 0.0653479
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.330518 electrons x Angstroem
Tr[quadrupol] -14425.586207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003196 eV
added-field ion interaction -20.534192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16146E-01 rms(broyden)= 0.16145E-01
rms(prec ) = 0.19300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
12.2309 5.9709 1.9992 2.7274 1.9263 1.9263 1.5130 1.5130 1.2450 1.2450
0.4324 0.7730 0.7730 0.8556 0.8187 0.8187 0.5520 0.5520 0.6391 0.5676
0.4383 0.4383 0.4445 0.0699 0.0988 0.3706 0.3298 0.3298 0.1653 0.1653
0.1681 0.1875 0.2008 0.3024 0.2803 0.2730 0.2509 0.2509 0.2288 0.2385
0.2427 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.11488342
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403072.67270019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73505922
PAW double counting = 61845.84774239 -60224.49181952
entropy T*S EENTRO = 0.00058646
eigenvalues EBANDS = -2457.97701490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90509602 eV
energy without entropy = -416.90568247 energy(sigma->0) = -416.90529150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.1681667E-01 (-0.4974068E-04)
number of electron 674.0000013 magnetization 0.0539817
augmentation part 200.1801793 magnetization 0.0326802
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.339169 electrons x Angstroem
Tr[quadrupol] -14425.364919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003365 eV
added-field ion interaction -26.131370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19295E-01 rms(broyden)= 0.19295E-01
rms(prec ) = 0.23220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
12.3967 6.0658 1.9988 2.7283 1.9851 1.9851 1.4945 1.4945 1.6997 0.4333
1.0177 1.0177 0.9428 0.7363 0.7363 0.8466 0.7207 0.5563 0.5563 0.5615
0.4525 0.4525 0.4667 0.0643 0.4323 0.0958 0.3601 0.3432 0.3213 0.1651
0.1651 0.1687 0.1872 0.1994 0.2070 0.3024 0.2774 0.2733 0.2288 0.2388
0.2532 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.51753589
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403073.73398411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71843551
PAW double counting = 61844.52850977 -60223.17418378
entropy T*S EENTRO = 0.00060518
eigenvalues EBANDS = -2451.31699825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92191269 eV
energy without entropy = -416.92251787 energy(sigma->0) = -416.92211442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10095
total energy-change (2. order) :-0.9805038E-02 (-0.1556841E-04)
number of electron 674.0000013 magnetization 0.0150598
augmentation part 200.1810300 magnetization 0.0004410
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.342250 electrons x Angstroem
Tr[quadrupol] -14425.810058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003427 eV
added-field ion interaction -18.199624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19898E-01 rms(broyden)= 0.19898E-01
rms(prec ) = 0.23748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
13.0528 6.0280 2.0944 2.7651 2.0671 2.0671 1.5438 1.5438 1.4873 1.3210
1.1884 0.3834 0.7472 0.7472 0.8776 0.8776 0.7982 0.5334 0.5334 0.6022
0.5250 0.4590 0.4590 0.0680 0.4390 0.0951 0.3927 0.3521 0.3414 0.1651
0.1651 0.1688 0.1875 0.1875 0.2033 0.3158 0.2282 0.2382 0.2538 0.2468
0.2468 0.2741 0.2773 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.44921963
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403074.34619025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70969462
PAW double counting = 61843.88624414 -60222.53238430
entropy T*S EENTRO = 0.00058442
eigenvalues EBANDS = -2458.63705310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93171773 eV
energy without entropy = -416.93230215 energy(sigma->0) = -416.93191253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.8919924E-02 (-0.1464565E-04)
number of electron 674.0000013 magnetization 0.0117756
augmentation part 200.1826233 magnetization 0.0053669
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.341502 electrons x Angstroem
Tr[quadrupol] -14426.003891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003412 eV
added-field ion interaction -14.084240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17034E-01 rms(broyden)= 0.17034E-01
rms(prec ) = 0.20791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
11.1379 4.1736 2.5553 1.1434 1.6572 1.6572 1.7990 1.6938 1.6938 0.6594
1.1521 1.1066 0.6901 0.6901 0.7211 0.7211 0.7304 0.7304 0.6216 0.5192
0.0690 0.0690 0.4381 0.4381 0.3816 0.3396 0.1656 0.1667 0.1688 0.1871
0.1962 0.3219 0.3048 0.2930 0.2792 0.2756 0.2266 0.2355 0.2456 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.56461858
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403073.89925781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70362210
PAW double counting = 61844.30367436 -60222.95404578
entropy T*S EENTRO = 0.00059793
eigenvalues EBANDS = -2463.19801414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94063765 eV
energy without entropy = -416.94123558 energy(sigma->0) = -416.94083696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9785
total energy-change (2. order) :-0.7000402E-02 (-0.2346512E-04)
number of electron 674.0000013 magnetization -0.0047090
augmentation part 200.1842306 magnetization -0.0091336
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.338062 electrons x Angstroem
Tr[quadrupol] -14426.063976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003343 eV
added-field ion interaction -11.925049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11693E-01 rms(broyden)= 0.11693E-01
rms(prec ) = 0.14565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0422
11.9024 3.9580 2.6829 1.1047 1.9683 1.9683 1.6586 1.6586 1.7931 0.6729
1.3748 1.0385 0.8395 0.6984 0.6984 0.7559 0.6897 0.6897 0.5769 0.5769
0.0695 0.0695 0.4916 0.4046 0.3876 0.3876 0.1656 0.1670 0.1692 0.1833
0.1873 0.3299 0.3157 0.3023 0.2857 0.2776 0.2756 0.2265 0.2357 0.2445
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.72387820
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403072.83578474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70021602
PAW double counting = 61844.81053094 -60223.46284846
entropy T*S EENTRO = 0.00064516
eigenvalues EBANDS = -2466.42244228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94763805 eV
energy without entropy = -416.94828321 energy(sigma->0) = -416.94785311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9110
total energy-change (2. order) :-0.3950291E-02 (-0.1027083E-04)
number of electron 674.0000013 magnetization -0.0055793
augmentation part 200.1850134 magnetization -0.0058783
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.337123 electrons x Angstroem
Tr[quadrupol] -14425.575488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003325 eV
added-field ion interaction -20.944556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91807E-02 rms(broyden)= 0.91805E-02
rms(prec ) = 0.11522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
12.0034 4.0752 2.7580 2.0752 2.0752 1.6619 1.6619 0.9973 1.7963 0.7542
1.3820 1.0251 0.8854 0.7549 0.7549 0.6750 0.6750 0.7447 0.6226 0.6226
0.5094 0.0686 0.0686 0.4308 0.4308 0.3778 0.3778 0.1656 0.1670 0.1692
0.1800 0.1873 0.3245 0.3155 0.3027 0.2845 0.2751 0.2751 0.2292 0.2300
0.2473 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.70438985
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403072.22964536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69780218
PAW double counting = 61845.05925440 -60223.71190773
entropy T*S EENTRO = 0.00066304
eigenvalues EBANDS = -2458.01031184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95158834 eV
energy without entropy = -416.95225139 energy(sigma->0) = -416.95180936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7484
total energy-change (2. order) :-0.1474222E-02 (-0.2590614E-05)
number of electron 674.0000013 magnetization 0.0016726
augmentation part 200.1848523 magnetization 0.0016879
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.337535 electrons x Angstroem
Tr[quadrupol] -14425.423180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003333 eV
added-field ion interaction -23.991382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86186E-02 rms(broyden)= 0.86184E-02
rms(prec ) = 0.10670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
12.0059 4.5202 2.7726 2.0892 2.0892 0.9771 1.5936 1.5936 1.8041 0.7659
1.2541 1.2541 0.9710 0.8045 0.8045 0.6689 0.6689 0.7385 0.6494 0.6494
0.5585 0.0680 0.0680 0.5013 0.4110 0.3771 0.3771 0.1653 0.1665 0.1691
0.1797 0.1880 0.3287 0.3158 0.3079 0.2079 0.2841 0.2753 0.2753 0.2399
0.2399 0.2498 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.65755607
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403072.32351967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69831706
PAW double counting = 61845.21124231 -60223.86341130
entropy T*S EENTRO = 0.00067609
eigenvalues EBANDS = -2454.87209025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95306257 eV
energy without entropy = -416.95373865 energy(sigma->0) = -416.95328793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6918
total energy-change (2. order) :-0.7294934E-03 (-0.1703387E-05)
number of electron 674.0000013 magnetization 0.0038750
augmentation part 200.1849472 magnetization 0.0025312
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.336636 electrons x Angstroem
Tr[quadrupol] -14425.470049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003315 eV
added-field ion interaction -22.923054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75909E-02 rms(broyden)= 0.75908E-02
rms(prec ) = 0.92551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
12.2170 5.1877 2.7684 2.1461 2.1461 1.8839 1.5162 1.5162 0.9052 0.8312
1.4764 1.4764 1.0710 0.6860 0.6860 0.7420 0.7420 0.7297 0.7297 0.6380
0.6380 0.0672 0.0672 0.4931 0.4398 0.4398 0.3803 0.3803 0.1643 0.1664
0.1686 0.1762 0.1797 0.1876 0.3247 0.3150 0.2974 0.2842 0.2747 0.2747
0.2313 0.2405 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.72590123
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403072.23366731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69945682
PAW double counting = 61845.21634742 -60223.86736218
entropy T*S EENTRO = 0.00067301
eigenvalues EBANDS = -2456.03330816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95379206 eV
energy without entropy = -416.95446507 energy(sigma->0) = -416.95401640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) :-0.5787336E-03 (-0.9066188E-06)
number of electron 674.0000013 magnetization 0.0114609
augmentation part 200.1850409 magnetization 0.0095499
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.336272 electrons x Angstroem
Tr[quadrupol] -14425.619763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003308 eV
added-field ion interaction -19.888329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72945E-02 rms(broyden)= 0.72944E-02
rms(prec ) = 0.88505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
8.8350 5.7772 2.2327 2.2327 2.2076 1.1345 1.8861 1.8196 0.5492 1.1191
1.0736 1.0736 0.8788 0.6912 0.6912 0.6866 0.6866 0.6445 0.5482 0.5482
0.0733 0.0733 0.4025 0.3745 0.1644 0.1694 0.1694 0.1809 0.1997 0.3353
0.3353 0.3281 0.3041 0.3041 0.2752 0.2752 0.2343 0.2392 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.76063362
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403072.17553755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70001106
PAW double counting = 61845.23759164 -60223.88835924
entropy T*S EENTRO = 0.00067701
eigenvalues EBANDS = -2459.12755444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95437079 eV
energy without entropy = -416.95504780 energy(sigma->0) = -416.95459646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6106
total energy-change (2. order) :-0.2836439E-03 (-0.8336169E-06)
number of electron 674.0000013 magnetization 0.0006896
augmentation part 200.1853838 magnetization -0.0024413
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.335199 electrons x Angstroem
Tr[quadrupol] -14425.658410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003287 eV
added-field ion interaction -18.824782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67837E-02 rms(broyden)= 0.67836E-02
rms(prec ) = 0.82849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0108
9.0649 5.5229 2.5308 2.5308 2.1847 0.9364 1.8627 1.8627 0.7014 1.1571
1.1571 1.0516 0.8895 0.6924 0.6924 0.7033 0.7033 0.6530 0.5744 0.5364
0.5364 0.0705 0.0705 0.4053 0.3741 0.1644 0.1694 0.1694 0.1813 0.2003
0.3504 0.3246 0.3131 0.3131 0.2346 0.2381 0.2472 0.2472 0.2772 0.2772
0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.82420197
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403071.87267295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70020191
PAW double counting = 61845.23976674 -60223.89048510
entropy T*S EENTRO = 0.00068200
eigenvalues EBANDS = -2460.49451612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95465444 eV
energy without entropy = -416.95533644 energy(sigma->0) = -416.95488177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6198
total energy-change (2. order) :-0.1982725E-03 (-0.5562402E-06)
number of electron 674.0000013 magnetization 0.0051988
augmentation part 200.1858870 magnetization 0.0043566
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.334622 electrons x Angstroem
Tr[quadrupol] -14425.905624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003276 eV
added-field ion interaction -13.800490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64035E-02 rms(broyden)= 0.64034E-02
rms(prec ) = 0.78372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
9.1267 5.7288 2.6257 2.6257 2.2288 1.0973 1.9403 1.9403 0.5746 1.2157
1.2157 1.0397 0.9160 0.6859 0.6859 0.7197 0.7197 0.7061 0.6706 0.5483
0.5483 0.0737 0.0737 0.4081 0.3734 0.3552 0.1645 0.1699 0.1699 0.1807
0.1960 0.3287 0.3118 0.3118 0.2912 0.2760 0.2760 0.2305 0.2374 0.2374
0.2419 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.84850485
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403071.65992444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69997023
PAW double counting = 61845.12075054 -60223.77148663
entropy T*S EENTRO = 0.00068386
eigenvalues EBANDS = -2465.73151823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95485271 eV
energy without entropy = -416.95553657 energy(sigma->0) = -416.95508066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4787
total energy-change (2. order) :-0.2437098E-04 (-0.3010044E-06)
number of electron 674.0000013 magnetization 0.0038489
augmentation part 200.1861188 magnetization 0.0021939
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.333683 electrons x Angstroem
Tr[quadrupol] -14425.995802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003257 eV
added-field ion interaction -11.770608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61844E-02 rms(broyden)= 0.61843E-02
rms(prec ) = 0.76097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
9.1267 4.7264 4.7264 2.2461 2.0500 2.0500 1.8892 0.8548 0.8548 1.3095
1.3095 1.0403 0.8945 0.8945 0.6657 0.6657 0.7686 0.6839 0.6839 0.5522
0.5522 0.5333 0.0660 0.0660 0.4080 0.3683 0.3683 0.1645 0.1696 0.1696
0.1821 0.1894 0.3272 0.3075 0.3075 0.2218 0.2759 0.2759 0.2778 0.2332
0.2443 0.2443 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.87840567
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403071.39024455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70005480
PAW double counting = 61845.15655024 -60223.80744910
entropy T*S EENTRO = 0.00068560
eigenvalues EBANDS = -2468.03104685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95487708 eV
energy without entropy = -416.95556268 energy(sigma->0) = -416.95510561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5839
total energy-change (2. order) :-0.1592138E-04 (-0.5803148E-06)
number of electron 674.0000013 magnetization 0.0044976
augmentation part 200.1865220 magnetization 0.0033831
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.332600 electrons x Angstroem
Tr[quadrupol] -14426.084736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003236 eV
added-field ion interaction -9.747680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57314E-02 rms(broyden)= 0.57312E-02
rms(prec ) = 0.70545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0386
9.1109 5.1016 5.1016 2.2435 2.0853 2.0853 0.8491 0.8491 1.7878 1.4372
1.4372 1.0409 0.9450 0.9450 0.7012 0.7012 0.7748 0.6815 0.6815 0.6385
0.5283 0.5283 0.0705 0.0705 0.4137 0.3768 0.3768 0.1651 0.1691 0.1691
0.1697 0.1835 0.2107 0.3336 0.3097 0.3097 0.3160 0.2349 0.2407 0.2462
0.2462 0.2778 0.2778 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.90135503
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403071.07411011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70032869
PAW double counting = 61845.18395111 -60223.83492117
entropy T*S EENTRO = 0.00068883
eigenvalues EBANDS = -2470.37035250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95489300 eV
energy without entropy = -416.95558184 energy(sigma->0) = -416.95512261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5101
total energy-change (2. order) : 0.5513538E-04 (-0.3784659E-06)
number of electron 674.0000013 magnetization 0.0049875
augmentation part 200.1868698 magnetization 0.0038436
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.331502 electrons x Angstroem
Tr[quadrupol] -14426.021612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003215 eV
added-field ion interaction -10.704578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53974E-02 rms(broyden)= 0.53973E-02
rms(prec ) = 0.66301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
8.2776 4.0492 2.8734 2.1904 1.9395 1.6343 1.5810 1.2087 1.2087 0.5145
0.5145 0.9352 0.9352 0.8002 0.8002 0.0821 0.0821 0.7597 0.6625 0.6625
0.5143 0.5143 0.5260 0.3918 0.1645 0.1724 0.1749 0.1749 0.1895 0.3542
0.3378 0.3378 0.3033 0.3033 0.2410 0.2450 0.2450 0.2808 0.2747 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.94447836
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403070.75101274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70064245
PAW double counting = 61845.23313948 -60223.88424310
entropy T*S EENTRO = 0.00069356
eigenvalues EBANDS = -2469.73670298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95483787 eV
energy without entropy = -416.95553142 energy(sigma->0) = -416.95506905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4681
total energy-change (2. order) : 0.3985741E-04 (-0.2435260E-06)
number of electron 674.0000013 magnetization 0.0040960
augmentation part 200.1871017 magnetization 0.0026747
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.330832 electrons x Angstroem
Tr[quadrupol] -14425.962776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003202 eV
added-field ion interaction -11.670022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52666E-02 rms(broyden)= 0.52664E-02
rms(prec ) = 0.64637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9551
8.2744 4.4390 3.0460 2.2003 1.9754 1.6291 1.6291 1.2267 1.2267 0.4400
0.4400 0.8831 0.8831 0.9338 0.9338 0.8177 0.6778 0.6778 0.6136 0.6136
0.5229 0.0887 0.0887 0.4433 0.3909 0.3909 0.1646 0.1692 0.1733 0.1733
0.1912 0.3282 0.3169 0.3169 0.2940 0.2800 0.2738 0.2621 0.2393 0.2444
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.97904723
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403070.53449641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70078173
PAW double counting = 61845.22752991 -60223.87860955
entropy T*S EENTRO = 0.00069528
eigenvalues EBANDS = -2468.98791332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95479801 eV
energy without entropy = -416.95549329 energy(sigma->0) = -416.95502977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5039
total energy-change (2. order) : 0.4957317E-04 (-0.2858603E-06)
number of electron 674.0000013 magnetization 0.0034250
augmentation part 200.1873852 magnetization 0.0022134
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.329923 electrons x Angstroem
Tr[quadrupol] -14425.951530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003184 eV
added-field ion interaction -11.637966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50253E-02 rms(broyden)= 0.50251E-02
rms(prec ) = 0.61676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
8.2685 4.4865 3.2423 2.1715 1.9509 1.7161 1.6416 1.2295 1.2295 0.4203
0.4203 0.9145 0.9145 0.9360 0.9360 0.8348 0.6817 0.6817 0.6059 0.5867
0.5867 0.0600 0.4767 0.3937 0.3937 0.2012 0.2012 0.1595 0.1655 0.1725
0.1725 0.1846 0.3279 0.3143 0.3143 0.2996 0.2996 0.2453 0.2453 0.2738
0.2572 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.01112015
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403070.25000164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70101573
PAW double counting = 61845.27777636 -60223.92893636
entropy T*S EENTRO = 0.00069697
eigenvalues EBANDS = -2469.30458676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95474844 eV
energy without entropy = -416.95544541 energy(sigma->0) = -416.95498076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4690
total energy-change (2. order) : 0.3468660E-04 (-0.2221480E-06)
number of electron 674.0000013 magnetization 0.0028160
augmentation part 200.1876558 magnetization 0.0017823
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.328957 electrons x Angstroem
Tr[quadrupol] -14425.890197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003166 eV
added-field ion interaction -12.585365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47863E-02 rms(broyden)= 0.47862E-02
rms(prec ) = 0.58678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9640
8.2519 5.0474 3.5098 2.1884 1.9734 1.7369 1.6359 1.2230 1.2230 0.4755
0.4755 0.9513 0.9513 0.9544 0.9544 0.8148 0.7483 0.7483 0.6538 0.6538
0.5882 0.4804 0.0807 0.0807 0.3948 0.3948 0.3266 0.3266 0.1650 0.1729
0.1729 0.1686 0.1860 0.3270 0.2586 0.2586 0.3087 0.2994 0.2736 0.2665
0.2599 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.06373992
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403069.96354239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70122001
PAW double counting = 61845.33834728 -60223.98959297
entropy T*S EENTRO = 0.00070025
eigenvalues EBANDS = -2468.64375297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95471375 eV
energy without entropy = -416.95541400 energy(sigma->0) = -416.95494717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4441
total energy-change (2. order) : 0.2981115E-04 (-0.1888897E-06)
number of electron 674.0000013 magnetization 0.0023286
augmentation part 200.1878833 magnetization 0.0014232
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.328096 electrons x Angstroem
Tr[quadrupol] -14425.830380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003149 eV
added-field ion interaction -13.531312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45955E-02 rms(broyden)= 0.45954E-02
rms(prec ) = 0.56279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
8.2783 5.2154 3.7120 2.1974 1.9702 1.7201 1.6365 1.2233 1.2233 1.0931
1.0931 0.3853 0.3853 0.9692 0.9692 0.8648 0.7208 0.7208 0.6499 0.6499
0.6094 0.1555 0.1555 0.4809 0.3697 0.3697 0.4106 0.3982 0.1607 0.1607
0.1670 0.1741 0.1741 0.1862 0.3305 0.3195 0.3195 0.2951 0.2456 0.2456
0.2492 0.2621 0.2824 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.11780942
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403069.71002119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70138402
PAW double counting = 61845.39499904 -60224.04630001
entropy T*S EENTRO = 0.00070171
eigenvalues EBANDS = -2467.95142404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95468394 eV
energy without entropy = -416.95538565 energy(sigma->0) = -416.95491784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5343
total energy-change (2. order) : 0.3490123E-04 (-0.3952160E-06)
number of electron 674.0000013 magnetization -0.0026795
augmentation part 200.1882608 magnetization -0.0034470
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.326660 electrons x Angstroem
Tr[quadrupol] -14425.764452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003122 eV
added-field ion interaction -14.446716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42732E-02 rms(broyden)= 0.42730E-02
rms(prec ) = 0.52371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
8.0951 3.2872 2.7726 2.1032 1.9137 1.5080 1.4058 1.4058 1.3894 1.0809
1.0232 0.8551 0.8551 0.8055 0.6910 0.6910 0.7107 0.6109 0.6109 0.5812
0.1102 0.4497 0.4087 0.3819 0.1643 0.1711 0.1711 0.1733 0.1837 0.3351
0.3312 0.3095 0.3095 0.2940 0.2367 0.2771 0.2615 0.2712 0.2500 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.20243325
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403069.29002219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70167339
PAW double counting = 61845.49788840 -60224.14932578
entropy T*S EENTRO = 0.00070463
eigenvalues EBANDS = -2467.45616786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95464904 eV
energy without entropy = -416.95535367 energy(sigma->0) = -416.95488391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11199
total energy-change (2. order) : 0.3195988E-03 (-0.4150558E-04)
number of electron 674.0000013 magnetization -0.0014562
augmentation part 200.1929892 magnetization -0.0007995
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.308736 electrons x Angstroem
Tr[quadrupol] -14425.377340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002789 eV
added-field ion interaction -17.338610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47615E-03 rms(broyden)= 0.44015E-03
rms(prec ) = 0.52352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
8.4436 3.2763 2.7788 2.2183 2.0796 1.5288 1.3894 1.3894 1.3747 1.0395
1.0395 0.7555 0.7555 0.8877 0.8877 0.8246 0.7105 0.6607 0.6607 0.5413
0.4989 0.1102 0.4094 0.4094 0.3828 0.1641 0.1702 0.1702 0.1741 0.1837
0.3344 0.3265 0.3045 0.3045 0.2370 0.2872 0.2497 0.2466 0.2588 0.2751
0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.31087222
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403064.10589194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70619394
PAW double counting = 61846.64877418 -60225.30186047
entropy T*S EENTRO = 0.00074239
eigenvalues EBANDS = -2469.75132686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95432944 eV
energy without entropy = -416.95507182 energy(sigma->0) = -416.95457690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6629
total energy-change (2. order) :-0.7812429E-05 (-0.5151173E-06)
number of electron 674.0000013 magnetization -0.0014562
augmentation part 200.1929892 magnetization -0.0007995
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.308111 electrons x Angstroem
Tr[quadrupol] -14425.281813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002777 eV
added-field ion interaction -19.142075 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.50741860
Ewald energy TEWEN = 353102.58753380
-Hartree energ DENC = -403064.03573862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70637549
PAW double counting = 61846.66993181 -60225.32296978
entropy T*S EENTRO = 0.00074204
eigenvalues EBANDS = -2468.01826391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95433725 eV
energy without entropy = -416.95507929 energy(sigma->0) = -416.95458460
--------------------------------------------------------------------------------------------------------
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 -73.7296 2 -73.7231 3 -73.7339 4 -73.7199 5 -73.7293
6 -73.7154 7 -73.7278 8 -73.7210 9 -73.7270 10 -73.7247
11 -73.7294 12 -73.7282 13 -73.7225 14 -73.7200 15 -73.7268
16 -73.7208 17 -74.2508 18 -74.2461 19 -74.2485 20 -74.2416
21 -74.2394 22 -74.2450 23 -74.2370 24 -74.2480 25 -74.2483
26 -74.2467 27 -74.2397 28 -74.2453 29 -74.2493 30 -74.2549
31 -74.2365 32 -74.2599 33 -74.2862 34 -74.2410 35 -74.2791
36 -74.2574 37 -74.2380 38 -74.2487 39 -74.2432 40 -74.2536
41 -74.2435 42 -74.2500 43 -74.2450 44 -74.2386 45 -74.2291
46 -74.2489 47 -74.2679 48 -74.2382 49 -73.9032 50 -73.7066
51 -73.7887 52 -73.7098 53 -73.7527 54 -73.7412 55 -73.7424
56 -73.7554 57 -73.7238 58 -73.7367 59 -73.7479 60 -73.7292
61 -73.7680 62 -73.7035 63 -73.7558 64 -73.7596 65 -40.8531
66 -40.3777 67 -39.8570 68 -40.0526 69 -77.5144 70 -76.3744
71 -77.0565 72 -76.8335 73 -95.1329
E-fermi : -0.0788 XC(G=0): -5.1417 alpha+bet : -5.4122
Fermi energy: -0.0788453328
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8291 1.00000
2 -21.8492 1.00000
3 -21.4282 1.00000
4 -20.8745 1.00000
5 -10.8059 1.00000
6 -9.6883 1.00000
7 -9.6521 1.00000
8 -8.8898 1.00000
9 -8.3250 1.00000
10 -7.8626 1.00000
11 -7.8479 1.00000
12 -7.8437 1.00000
13 -7.8380 1.00000
14 -7.8369 1.00000
15 -7.8353 1.00000
16 -7.6158 1.00000
17 -7.2114 1.00000
18 -7.1555 1.00000
19 -7.0541 1.00000
20 -6.9756 1.00000
21 -6.9168 1.00000
22 -6.9147 1.00000
23 -6.9099 1.00000
24 -6.7832 1.00000
25 -6.7696 1.00000
26 -6.7687 1.00000
27 -6.7667 1.00000
28 -6.7588 1.00000
29 -6.7570 1.00000
30 -6.7490 1.00000
31 -6.7478 1.00000
32 -6.7438 1.00000
33 -6.6007 1.00000
34 -6.3075 1.00000
35 -6.3062 1.00000
36 -6.3032 1.00000
37 -6.0192 1.00000
38 -6.0145 1.00000
39 -6.0065 1.00000
40 -6.0056 1.00000
41 -6.0036 1.00000
42 -6.0028 1.00000
43 -5.9990 1.00000
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48 -5.9913 1.00000
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51 -5.9872 1.00000
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55 -5.8483 1.00000
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61 -5.6710 1.00000
62 -5.6608 1.00000
63 -5.6449 1.00000
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65 -5.6386 1.00000
66 -5.6371 1.00000
67 -5.5215 1.00000
68 -5.5206 1.00000
69 -5.5174 1.00000
70 -5.5156 1.00000
71 -5.5132 1.00000
72 -5.5105 1.00000
73 -5.2528 1.00000
74 -5.1819 1.00000
75 -5.1706 1.00000
76 -5.1677 1.00000
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78 -5.1638 1.00000
79 -5.1462 1.00000
80 -5.0903 1.00000
81 -5.0751 1.00000
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83 -5.0370 1.00000
84 -5.0084 1.00000
85 -5.0061 1.00000
86 -5.0016 1.00000
87 -4.9981 1.00000
88 -4.9726 1.00000
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90 -4.9642 1.00000
91 -4.9631 1.00000
92 -4.9624 1.00000
93 -4.9610 1.00000
94 -4.9394 1.00000
95 -4.7272 1.00000
96 -4.5739 1.00000
97 -4.5565 1.00000
98 -4.5537 1.00000
99 -4.5498 1.00000
100 -4.5481 1.00000
101 -4.5304 1.00000
102 -4.5082 1.00000
103 -4.5036 1.00000
104 -4.5020 1.00000
105 -4.4991 1.00000
106 -4.4954 1.00000
107 -4.4925 1.00000
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110 -4.4864 1.00000
111 -4.4831 1.00000
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113 -4.4188 1.00000
114 -4.3629 1.00000
115 -4.3620 1.00000
116 -4.3582 1.00000
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118 -4.3484 1.00000
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120 -4.2889 1.00000
121 -4.1100 1.00000
122 -4.0821 1.00000
123 -4.0726 1.00000
124 -4.0664 1.00000
125 -4.0633 1.00000
126 -4.0600 1.00000
127 -4.0587 1.00000
128 -4.0555 1.00000
129 -4.0254 1.00000
130 -3.9853 1.00000
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134 -3.9187 1.00000
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139 -3.9014 1.00000
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141 -3.7743 1.00000
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186 -3.0729 1.00000
187 -3.0690 1.00000
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190 -3.0637 1.00000
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194 -3.0510 1.00000
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198 -2.9426 1.00000
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203 -2.8904 1.00000
204 -2.8810 1.00000
205 -2.8748 1.00000
206 -2.8660 1.00000
207 -2.8645 1.00000
208 -2.8041 1.00000
209 -2.7883 1.00000
210 -2.7851 1.00000
211 -2.7821 1.00000
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214 -2.7545 1.00000
215 -2.7522 1.00000
216 -2.7430 1.00000
217 -2.5773 1.00000
218 -2.4827 1.00000
219 -2.3789 1.00000
220 -2.3752 1.00000
221 -2.3743 1.00000
222 -2.3691 1.00000
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224 -2.3606 1.00000
225 -2.3120 1.00000
226 -2.3081 1.00000
227 -2.3055 1.00000
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229 -2.2979 1.00000
230 -2.2954 1.00000
231 -2.2532 1.00000
232 -2.2476 1.00000
233 -2.2456 1.00000
234 -2.1880 1.00000
235 -2.1710 1.00000
236 -2.1655 1.00000
237 -2.1077 1.00000
238 -2.1061 1.00000
239 -2.1014 1.00000
240 -2.0934 1.00000
241 -2.0932 1.00000
242 -2.0851 1.00000
243 -2.0195 1.00000
244 -2.0137 1.00000
245 -2.0121 1.00000
246 -2.0076 1.00000
247 -1.9562 1.00000
248 -1.8930 1.00000
249 -1.7360 1.00000
250 -1.7260 1.00000
251 -1.7198 1.00000
252 -1.7072 1.00000
253 -1.7052 1.00000
254 -1.7012 1.00000
255 -1.6666 1.00000
256 -1.6532 1.00000
257 -1.6454 1.00000
258 -1.6327 1.00000
259 -1.6293 1.00000
260 -1.6258 1.00000
261 -1.6239 1.00000
262 -1.6155 1.00000
263 -1.5964 1.00000
264 -1.5939 1.00000
265 -1.5923 1.00000
266 -1.5890 1.00000
267 -1.5873 1.00000
268 -1.5723 1.00000
269 -1.4282 1.00000
270 -1.4256 1.00000
271 -1.4204 1.00000
272 -1.4092 1.00000
273 -1.4067 1.00000
274 -1.4024 1.00000
275 -1.3711 1.00000
276 -1.3584 1.00000
277 -1.3551 1.00000
278 -1.3487 1.00000
279 -1.3372 1.00000
280 -1.3124 1.00000
281 -1.3018 1.00000
282 -1.2981 1.00000
283 -1.2948 1.00000
284 -1.2908 1.00000
285 -1.2708 1.00000
286 -1.2648 1.00000
287 -1.2007 1.00000
288 -1.1537 1.00000
289 -1.1441 1.00000
290 -1.1388 1.00000
291 -1.1343 1.00000
292 -1.1323 1.00000
293 -1.1291 1.00000
294 -1.1147 1.00000
295 -1.0289 1.00000
296 -1.0233 1.00000
297 -1.0222 1.00000
298 -0.8496 1.00000
299 -0.8444 1.00000
300 -0.7924 1.00000
301 -0.6307 1.00000
302 -0.6228 1.00000
303 -0.6172 1.00000
304 -0.6112 1.00000
305 -0.6101 1.00000
306 -0.6090 1.00000
307 -0.5538 1.00000
308 -0.5508 1.00000
309 -0.4927 1.00000
310 -0.4306 1.00000
311 -0.4149 1.00000
312 -0.4142 1.00000
313 -0.4092 1.00000
314 -0.3732 1.00000
315 -0.3626 1.00000
316 -0.2981 1.00000
317 -0.2817 1.00000
318 -0.2549 1.00000
319 -0.2115 1.00057
320 -0.2098 1.00067
321 -0.2077 1.00082
322 -0.1044 0.87651
323 -0.0960 0.77289
324 -0.0474 0.06783
325 -0.0447 0.04595
326 -0.0440 0.04135
327 -0.0428 0.03288
328 -0.0397 0.01456
329 -0.0370 0.00089
330 -0.0344 -0.00940
331 -0.0332 -0.01356
332 -0.0280 -0.02671
333 -0.0263 -0.02961
334 -0.0217 -0.03433
335 -0.0121 -0.03386
336 0.0199 -0.00867
337 0.0211 -0.00801
338 0.0237 -0.00675
339 0.1534 -0.00000
340 0.1764 -0.00000
341 0.1868 -0.00000
342 0.1909 -0.00000
343 0.2002 -0.00000
344 0.2021 -0.00000
345 0.2026 -0.00000
346 0.2147 -0.00000
347 0.2191 -0.00000
348 0.2199 -0.00000
349 0.2241 -0.00000
350 0.2248 -0.00000
351 0.2279 -0.00000
352 0.2730 -0.00000
353 0.3286 -0.00000
354 0.4956 -0.00000
355 0.4991 -0.00000
356 0.5064 -0.00000
357 0.5348 -0.00000
358 0.5353 -0.00000
359 0.5365 -0.00000
360 0.5986 -0.00000
361 0.6719 -0.00000
362 0.8625 -0.00000
363 0.8676 -0.00000
364 0.9114 -0.00000
365 1.9847 0.00000
366 1.9869 0.00000
367 1.9884 0.00000
368 1.9898 0.00000
369 1.9906 0.00000
370 1.9919 0.00000
371 2.2258 0.00000
372 2.2668 0.00000
373 2.2793 0.00000
374 2.3002 0.00000
375 2.3094 0.00000
376 2.3228 0.00000
377 2.3268 0.00000
378 2.3332 0.00000
379 2.4483 0.00000
380 2.5100 0.00000
381 2.5190 0.00000
382 2.5243 0.00000
383 2.5275 0.00000
384 2.5490 0.00000
385 2.5840 0.00000
386 2.6534 0.00000
387 2.6654 0.00000
388 2.6716 0.00000
389 2.9963 0.00000
390 3.0012 0.00000
391 3.0148 0.00000
392 3.5890 0.00000
393 3.6154 0.00000
394 3.6257 0.00000
395 3.6436 0.00000
396 3.6838 0.00000
397 3.7168 0.00000
398 4.2716 0.00000
399 4.4465 0.00000
400 4.4822 0.00000
401 4.5793 0.00000
402 4.6092 0.00000
403 4.6571 0.00000
404 4.7713 0.00000
405 4.9213 0.00000
406 5.1658 0.00000
407 5.3457 0.00000
408 5.4129 0.00000
409 5.4577 0.00000
410 5.4940 0.00000
411 5.5089 0.00000
412 5.5215 0.00000
413 5.5700 0.00000
414 5.5918 0.00000
415 5.7535 0.00000
416 5.8054 0.00000
417 5.9396 0.00000
418 5.9651 0.00000
419 5.9925 0.00000
420 6.0116 0.00000
421 6.0653 0.00000
422 6.0950 0.00000
423 6.1374 0.00000
424 6.2633 0.00000
425 6.3742 0.00000
426 6.4230 0.00000
427 6.4579 0.00000
428 6.5131 0.00000
429 6.5653 0.00000
430 6.6035 0.00000
431 6.6459 0.00000
432 6.6881 0.00000
433 6.7768 0.00000
434 6.7886 0.00000
435 6.8128 0.00000
436 6.8692 0.00000
437 6.9723 0.00000
438 7.0860 0.00000
439 7.1471 0.00000
440 7.1807 0.00000
441 7.2132 0.00000
442 7.2395 0.00000
443 7.2779 0.00000
444 7.3008 0.00000
445 7.3215 0.00000
446 7.3441 0.00000
447 7.4432 0.00000
448 10.5669 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.8290 1.00000
2 -21.8491 1.00000
3 -21.4281 1.00000
4 -20.8744 1.00000
5 -10.8058 1.00000
6 -9.6580 1.00000
7 -9.4387 1.00000
8 -8.8902 1.00000
9 -8.7591 1.00000
10 -8.1530 1.00000
11 -8.1459 1.00000
12 -8.0859 1.00000
13 -7.6318 1.00000
14 -7.4335 1.00000
15 -7.2584 1.00000
16 -7.2575 1.00000
17 -7.1291 1.00000
18 -7.0531 1.00000
19 -6.9832 1.00000
20 -6.9657 1.00000
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22 -6.9215 1.00000
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25 -6.7526 1.00000
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27 -6.6876 1.00000
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29 -6.5835 1.00000
30 -6.5818 1.00000
31 -6.5446 1.00000
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33 -6.5111 1.00000
34 -6.4148 1.00000
35 -6.4064 1.00000
36 -6.3807 1.00000
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38 -6.2976 1.00000
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45 -6.0473 1.00000
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50 -5.9383 1.00000
51 -5.8718 1.00000
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54 -5.8412 1.00000
55 -5.8208 1.00000
56 -5.8203 1.00000
57 -5.8057 1.00000
58 -5.7954 1.00000
59 -5.7815 1.00000
60 -5.7792 1.00000
61 -5.7763 1.00000
62 -5.7704 1.00000
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92 -4.8527 1.00000
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100 -4.6527 1.00000
101 -4.6243 1.00000
102 -4.6075 1.00000
103 -4.5970 1.00000
104 -4.5753 1.00000
105 -4.5665 1.00000
106 -4.5431 1.00000
107 -4.5248 1.00000
108 -4.5037 1.00000
109 -4.4573 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) -37.72809
E6 (eV) : -19.9495
E8 (eV) : -17.7786
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388771.19261387916.67799************ -395.59895 -1.87939 137.86642
Hartree399002.41895398328.32980************ -239.90227 -0.16749 141.81567
E(xc) -2990.63447 -2991.22312 -3010.42043 -0.56334 0.03433 -0.04115
Local ************************805658.05706 611.65733 9.18792 -275.30795
n-local 308.02948 307.13770 242.92666 -0.55597 -0.48083 -1.16687
augment 3335.61056 3336.43352 3451.90150 0.92517 -0.89411 -0.53914
Kinetic 9846.84198 9852.48622 10187.68279 23.99174 -6.65951 -3.56547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69172 -39.62400 -26.69357 0.02229 0.00751 -0.02797
-------------------------------------------------------------------------------------
Total -65.15009 -67.51893 3.92014 -0.02400 -0.85158 -0.96647
in kB -33.75146 -34.97865 2.03086 -0.01243 -0.44117 -0.50068
external pressure = -22.23 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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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.306E+01 -.530E+01 0.107E+04 -.307E+01 0.525E+01 -.107E+04 0.444E-02 0.589E-01 -.405E+00 -.317E-02 -.254E-02 0.299E-01
-.406E+01 0.363E+01 0.107E+04 0.403E+01 -.360E+01 -.107E+04 0.327E-01 -.327E-01 -.455E+00 -.766E-04 0.154E-02 0.306E-01
0.130E+00 0.516E+00 0.106E+04 -.148E+00 -.505E+00 -.106E+04 0.141E-01 -.566E-02 -.429E+00 -.324E-02 -.982E-03 0.321E-01
-.125E+01 0.658E+01 0.107E+04 0.118E+01 -.658E+01 -.107E+04 0.854E-01 -.106E-01 -.384E+00 -.212E-02 -.144E-02 0.304E-01
-.350E+00 -.394E+01 0.106E+04 0.373E+00 0.390E+01 -.106E+04 -.227E-01 0.612E-01 -.446E+00 0.285E-03 0.146E-03 0.310E-01
0.128E+02 0.208E+02 -.749E+03 -.127E+02 -.207E+02 0.749E+03 -.735E-01 -.815E-01 0.936E-01 -.125E-02 -.396E-02 0.258E-01
0.177E+02 -.666E+01 -.745E+03 -.177E+02 0.666E+01 0.745E+03 -.943E-02 0.902E-03 0.267E+00 -.222E-02 0.545E-04 0.247E-01
0.145E+02 0.117E+02 -.783E+03 -.143E+02 -.117E+02 0.783E+03 -.143E+00 -.624E-01 0.151E+00 -.312E-03 -.164E-02 0.267E-01
0.412E+01 -.373E+01 -.767E+03 -.417E+01 0.370E+01 0.767E+03 0.351E-01 0.248E-01 0.388E+00 -.139E-02 0.832E-03 0.261E-01
0.189E+01 0.165E+02 -.773E+03 -.185E+01 -.165E+02 0.772E+03 -.571E-01 -.126E-01 0.396E+00 -.188E-02 -.199E-02 0.284E-01
-.312E+01 -.466E+01 -.778E+03 0.312E+01 0.467E+01 0.778E+03 0.811E-02 -.759E-02 0.418E+00 0.313E-04 0.151E-02 0.282E-01
0.454E+01 0.819E+01 -.776E+03 -.455E+01 -.823E+01 0.775E+03 0.114E-01 0.448E-01 0.414E+00 0.125E-02 -.999E-03 0.287E-01
0.784E+01 -.716E+01 -.770E+03 -.781E+01 0.720E+01 0.769E+03 -.191E-01 -.341E-01 0.420E+00 -.250E-02 0.134E-02 0.276E-01
-.175E+02 -.951E+01 -.759E+03 0.174E+02 0.949E+01 0.759E+03 0.592E-01 0.323E-01 0.342E+00 0.211E-02 0.143E-02 0.284E-01
-.146E+02 0.165E+02 -.741E+03 0.147E+02 -.165E+02 0.741E+03 0.320E-02 0.616E-02 0.343E+00 0.968E-03 -.168E-02 0.279E-01
-.512E+01 -.137E+02 -.729E+03 0.519E+01 0.137E+02 0.728E+03 -.453E-01 0.304E-01 0.182E+00 0.150E-02 0.860E-03 0.268E-01
-.108E+02 0.679E+01 -.768E+03 0.108E+02 -.685E+01 0.768E+03 0.381E-01 0.354E-01 0.457E+00 0.558E-03 0.483E-03 0.291E-01
-.799E+01 -.169E+02 -.767E+03 0.797E+01 0.169E+02 0.767E+03 0.137E-01 0.223E-01 0.452E+00 0.281E-02 0.162E-02 0.296E-01
-.198E+01 -.208E+01 -.778E+03 0.195E+01 0.209E+01 0.778E+03 0.464E-01 0.644E-03 0.412E+00 0.184E-02 0.697E-03 0.310E-01
0.321E+01 -.214E+02 -.759E+03 -.323E+01 0.214E+02 0.759E+03 0.161E-01 0.142E-01 0.382E+00 -.355E-03 0.139E-02 0.292E-01
-.474E+01 0.607E+01 -.777E+03 0.474E+01 -.604E+01 0.777E+03 0.221E-01 -.332E-01 0.384E+00 -.120E-02 -.499E-04 0.305E-01
0.565E+01 0.576E+02 -.238E+04 -.590E+01 -.583E+02 0.237E+04 0.200E+00 0.761E+00 0.274E+01 0.191E-02 -.201E-02 0.791E-02
0.278E+02 0.729E+02 -.259E+04 -.278E+02 -.732E+02 0.259E+04 -.345E-01 0.251E+00 0.977E+00 -.123E-02 -.412E-02 0.672E-02
0.828E+02 0.610E+02 -.250E+04 -.834E+02 -.618E+02 0.250E+04 0.591E+00 0.787E+00 0.270E+01 -.271E-02 -.328E-02 0.771E-02
-.217E+02 0.755E+02 -.259E+04 0.218E+02 -.756E+02 0.259E+04 -.775E-01 0.507E-01 0.603E+00 0.867E-03 -.216E-02 0.745E-02
0.262E+02 -.927E+02 -.247E+04 -.258E+02 0.936E+02 0.247E+04 -.390E+00 -.873E+00 0.144E+01 0.674E-03 0.358E-02 0.916E-02
0.981E+01 -.252E+02 -.262E+04 -.988E+01 0.253E+02 0.262E+04 0.741E-01 -.505E-01 0.864E+00 -.143E-03 0.249E-02 0.780E-02
0.530E+02 -.372E+02 -.257E+04 -.533E+02 0.375E+02 0.257E+04 0.294E+00 -.215E+00 0.105E+01 -.288E-02 0.169E-02 0.806E-02
0.741E+01 0.938E+01 -.264E+04 -.742E+01 -.937E+01 0.263E+04 0.865E-03 -.405E-02 0.967E+00 -.182E-02 0.875E-03 0.630E-02
0.181E+02 0.236E+02 -.263E+04 -.182E+02 -.237E+02 0.263E+04 0.709E-01 0.210E+00 0.105E+01 -.238E-03 -.189E-02 0.726E-02
0.680E+01 0.142E+02 -.261E+04 -.696E+01 -.142E+02 0.261E+04 0.174E+00 0.237E-01 0.106E+01 -.182E-02 -.149E-02 0.802E-02
-.251E+02 0.210E+02 -.263E+04 0.250E+02 -.210E+02 0.263E+04 0.463E-01 0.107E-01 0.946E+00 0.633E-03 -.230E-03 0.830E-02
-.861E+02 0.226E+02 -.254E+04 0.865E+02 -.226E+02 0.254E+04 -.231E+00 0.509E-01 0.564E+00 0.259E-02 -.161E-03 0.823E-02
-.125E+02 -.202E+02 -.263E+04 0.124E+02 0.202E+02 0.263E+04 0.170E-01 0.689E-01 0.958E+00 0.564E-03 0.646E-03 0.670E-02
-.535E+02 -.910E+02 -.253E+04 0.539E+02 0.913E+02 0.253E+04 -.228E+00 -.110E+00 0.269E-01 0.338E-02 0.273E-02 0.844E-02
-.506E+01 -.537E+02 -.262E+04 0.514E+01 0.537E+02 0.262E+04 -.767E-01 0.409E-01 0.920E+00 0.140E-02 0.225E-02 0.823E-02
-.336E+02 -.310E+02 -.262E+04 0.335E+02 0.310E+02 0.262E+04 0.134E+00 0.595E-01 0.947E+00 -.118E-02 0.121E-02 0.744E-02
-.586E+02 0.781E+02 -.291E+03 0.634E+02 -.837E+02 0.291E+03 -.489E+01 0.612E+01 -.390E+00 0.175E-03 -.144E-04 -.900E-03
-.552E+02 -.763E+02 -.289E+03 0.585E+02 0.811E+02 0.288E+03 -.388E+01 -.570E+01 0.967E+00 0.169E-03 0.839E-04 -.804E-03
-.372E+02 0.254E+02 -.314E+03 0.449E+02 -.278E+02 0.315E+03 -.762E+01 0.251E+01 -.154E+01 -.256E-04 0.272E-04 -.745E-03
0.225E+02 -.934E+02 -.320E+03 -.230E+02 0.101E+03 0.321E+03 0.334E+00 -.802E+01 -.119E+01 0.488E-04 -.285E-04 -.864E-03
-.234E+01 0.903E+01 -.173E+04 -.356E+02 -.742E+01 0.174E+04 0.386E+02 -.178E+01 -.394E+01 0.131E-02 0.589E-03 -.438E-02
0.179E+03 0.164E+02 -.185E+04 -.213E+03 -.425E+02 0.184E+04 0.339E+02 0.260E+02 0.820E+01 -.313E-03 0.780E-05 -.385E-02
-.324E+03 0.535E+02 -.156E+04 0.374E+03 -.559E+02 0.155E+04 -.489E+02 0.291E+01 0.111E+02 -.228E-03 0.373E-03 -.716E-02
0.162E+03 -.225E+03 -.159E+04 -.191E+03 0.263E+03 0.159E+04 0.301E+02 -.382E+02 0.868E+00 0.267E-03 -.213E-03 -.688E-02
0.736E+02 0.211E+03 -.164E+04 -.778E+02 -.219E+03 0.165E+04 0.242E+01 0.831E+01 -.272E+01 -.258E-03 0.724E-04 -.672E-02
-----------------------------------------------------------------------------------------------
-.405E+02 0.700E+01 -.128E+02 -.199E-12 -.853E-13 0.909E-11 0.405E+02 -.700E+01 0.116E+02 0.115E-02 0.958E-03 0.120E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01752 6.37272 0.01914 -0.003158 0.000211 0.006414
9.63235 8.77125 0.01504 -0.001622 0.004026 -0.005281
8.24761 6.37252 0.02141 0.002488 0.006106 0.007164
6.86108 8.77264 0.01697 -0.002666 0.000273 0.005508
12.40486 3.96992 0.02117 0.001705 0.000373 0.005813
11.01906 1.57070 0.02041 0.004657 -0.001843 0.024335
9.63305 3.97136 0.01787 0.001918 0.002166 0.013973
2.70310 1.57258 0.01966 0.009508 0.005743 0.008916
15.17619 8.77281 0.02122 -0.001374 0.000875 0.001831
13.78901 6.37225 0.02003 -0.007212 -0.000485 -0.002335
12.40372 8.77170 0.01837 -0.000998 -0.001475 0.001955
5.47548 6.37224 0.02164 0.000645 0.005329 -0.002299
8.24733 1.56975 0.01973 0.000202 -0.002607 0.016551
6.86150 3.97097 0.02119 0.000348 -0.001542 -0.007450
5.47467 1.57027 0.02145 -0.008177 -0.002788 0.012515
4.08866 3.97072 0.02010 -0.004027 -0.003485 0.012531
12.40379 7.16857 2.31538 -0.005002 0.000244 -0.027790
11.01970 4.76902 2.31420 -0.008349 -0.000056 -0.018310
9.63294 7.17025 2.31951 0.004950 -0.001289 -0.030519
13.79388 4.76813 2.32065 -0.009939 -0.004792 -0.038534
11.01759 9.57010 2.31519 0.006959 -0.002145 -0.023415
4.09233 2.37359 2.32458 0.021145 -0.002809 0.009654
8.24869 9.57266 2.31031 0.006876 -0.003500 -0.022786
12.41348 2.37357 2.32482 -0.000415 -0.011749 -0.028451
8.24537 4.77013 2.31726 0.017860 -0.017726 -0.037300
6.86174 7.16871 2.31777 0.011435 0.003194 -0.050129
5.47423 4.76886 2.31852 0.015170 -0.008369 -0.063979
15.17603 7.16580 2.31544 -0.008873 0.010407 -0.051406
9.63369 2.36977 2.31683 -0.000660 0.000238 -0.017650
13.78976 9.57101 2.31757 -0.007220 0.003512 -0.020591
6.85701 2.37155 2.31822 0.017017 -0.007677 -0.026264
16.56344 9.56847 2.31785 0.000126 0.019328 -0.029363
5.47699 3.16718 4.58260 0.023061 0.009071 0.000945
4.08960 5.56654 4.56864 -0.000627 -0.000296 -0.048248
2.71531 3.16776 4.59524 -0.009886 -0.004382 -0.018924
12.39998 5.56173 4.56846 -0.008669 -0.000100 -0.020571
6.86438 0.76677 4.57537 -0.016688 -0.004213 -0.003902
11.01919 7.96536 4.57113 0.004210 0.004641 -0.014030
4.08931 0.76153 4.57151 -0.002812 -0.001539 -0.003364
13.79151 7.97030 4.56577 0.002556 0.012299 -0.023934
9.63135 5.56061 4.57756 0.011051 0.004232 -0.027075
8.25092 3.15944 4.56910 0.017669 -0.020497 -0.044531
6.86813 5.56472 4.56887 0.020807 0.037662 -0.099170
11.02047 3.16222 4.57138 0.025747 -0.018682 -0.036632
8.24582 7.96646 4.57053 -0.001081 0.023921 -0.037377
1.31721 0.76607 4.57003 0.019973 0.008205 0.003747
5.47513 7.97040 4.56738 -0.000863 0.050922 -0.070472
9.63252 0.76716 4.57608 0.019499 0.002896 -0.016996
6.86915 3.94707 6.82886 -0.045185 0.063090 -0.060739
5.47409 1.54427 6.86688 -0.028423 -0.025943 0.059535
4.07747 3.97169 6.87961 -0.057895 0.032467 0.035192
8.25200 1.55332 6.88851 0.006740 -0.034171 -0.035369
5.48966 6.38766 6.82289 -0.028251 0.062124 -0.067539
15.17308 8.76537 6.86984 0.009194 0.008465 0.040580
13.77185 6.37340 6.83992 0.002397 0.023253 0.018831
12.40279 8.76112 6.86617 -0.006125 0.004483 0.044720
2.70058 1.54752 6.86812 0.008291 0.023052 0.056283
12.39354 3.95799 6.86884 0.014371 0.013891 0.048628
11.01827 1.55645 6.86799 0.013344 0.002898 0.050276
9.64641 3.95537 6.87413 0.081796 0.008890 -0.090092
9.63216 8.75378 6.86683 0.011784 0.034077 0.042990
8.26290 6.36791 6.88349 0.084378 0.128161 -0.144256
6.86726 8.76197 6.86696 0.002832 0.033231 0.040514
11.01334 6.35687 6.86934 0.019705 0.019298 0.044764
7.99691 3.69220 9.26734 -0.156768 0.483595 -0.444046
7.94916 5.27659 9.07347 -0.592779 -0.818615 -0.029448
5.52320 4.63838 9.41159 0.096683 0.082793 -0.055949
4.58970 5.88439 9.36578 -0.088080 -0.141342 -0.083714
7.36183 4.45491 9.21709 0.653161 -0.160306 -0.636001
4.60209 4.91443 9.22378 -0.318702 -0.132050 0.363669
8.80432 4.04476 11.28334 1.153239 0.443358 0.277108
6.57048 5.25262 11.58628 0.764845 -0.111280 0.522505
7.41008 4.05945 11.62151 -1.757817 -0.135247 0.838787
-----------------------------------------------------------------------------------
total drift: 0.000883 -0.001064 0.004053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6824266190 eV
energy without entropy= -454.6831686569 energy(sigma->0) = -454.68267397
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.203 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.203 7.791
14 0.376 0.213 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.836
19 0.365 0.273 7.197 7.835
20 0.366 0.273 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.197 7.835
25 0.366 0.273 7.197 7.836
26 0.366 0.273 7.198 7.837
27 0.365 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.195 7.834
33 0.367 0.277 7.191 7.835
34 0.366 0.275 7.200 7.841
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.366 0.273 7.199 7.837
42 0.367 0.275 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.839
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.196 7.839
48 0.366 0.273 7.199 7.838
49 0.364 0.228 7.207 7.799
50 0.374 0.213 7.209 7.796
51 0.356 0.214 7.204 7.775
52 0.376 0.215 7.207 7.798
53 0.374 0.218 7.221 7.812
54 0.376 0.216 7.203 7.794
55 0.377 0.216 7.210 7.802
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.204 7.793
58 0.375 0.215 7.204 7.794
59 0.376 0.216 7.201 7.794
60 0.377 0.218 7.212 7.807
61 0.377 0.218 7.199 7.793
62 0.380 0.218 7.217 7.816
63 0.376 0.217 7.201 7.794
64 0.377 0.217 7.200 7.795
65 1.143 0.619 0.346 2.108
66 1.103 0.583 0.318 2.004
67 1.169 0.673 0.355 2.196
68 1.169 0.623 0.348 2.139
69 0.149 0.638 0.000 0.787
70 0.147 0.640 0.000 0.787
71 0.155 0.626 0.000 0.781
72 0.155 0.622 0.000 0.777
73 0.522 0.694 0.116 1.332
--------------------------------------------------
tot 29.40 21.36 462.34 513.10
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): 7523.478
User time (sec): 6058.963
System time (sec): 1464.514
Elapsed time (sec): 7526.755
Maximum memory used (kb): 214464.
Average memory used (kb): N/A
Minor page faults: 199612
Major page faults: 0
Voluntary context switches: 3739