iterations/neb0_image02_iter26_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 11:29:51
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- 1 2.77 3 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 25 2.80
19 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 2.81
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 24 2.80
20 2.80
6 0.912 0.164 0.001- 5 2.77 8 2.77 4 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 6 2.77 1 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 2.80 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 10 2.77 11 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 2.81
11 0.662 0.914 0.001- 1 2.77 10 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 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 0.164 0.001- 9 2.77 6 2.77 11 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 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 16 2.77 8 2.77 2 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 0.746 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 41 2.77 23 2.77
18 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 2.81
21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 37 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.245 0.247 0.080- 31 2.76 33 2.76 24 2.77 27 2.77 39 2.77 20 2.77 35 2.77 21 2.77
23 2.77 16 2.80 15 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 2.80 2 2.80 4 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 2.77 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77
23 2.78 12 2.80 3 2.80 4 2.81
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 16 2.80 14 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 26 2.77 17 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 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78
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 2.78
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 2.76 31 2.77 43 2.77 34 2.77 27 2.77 37 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 47 2.77 40 2.77 36 2.78
43 2.78 53 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 55 2.77 35 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 61 2.79 56 2.79 64 2.80
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 60 2.80 62 2.80
42 0.580 0.329 0.157- 29 2.76 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.77 33 2.77 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.76 41 2.76 27 2.76 26 2.77 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 39 2.77 43 2.77 47 2.77 46 2.77 23 2.77 38 2.77
41 2.78 63 2.79 61 2.79 62 2.82
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 40 2.77 45 2.77 48 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 32 2.77 44 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 2.69 33 2.76 42 2.76 52 2.76 60 2.77 50 2.78 43 2.78 62 2.79
51 2.79 53 2.80
50 0.413 0.161 0.236- 56 2.76 61 2.77 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 2.76 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- 63 2.74 68 2.75 47 2.76 54 2.76 43 2.77 62 2.77 34 2.78 51 2.80
49 2.80 55 2.81
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 2.81
56 0.663 0.912 0.236- 55 2.75 50 2.76 54 2.77 52 2.77 61 2.77 64 2.78 38 2.79 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 49 2.77 52 2.78 62 2.78 44 2.80 41 2.80
42 2.81
61 0.413 0.912 0.236- 62 2.75 63 2.76 50 2.77 64 2.77 57 2.77 56 2.77 45 2.79 38 2.79
39 2.80
62 0.414 0.663 0.237- 66 2.48 64 2.75 61 2.75 53 2.77 63 2.77 60 2.78 49 2.79 41 2.80
45 2.82 43 2.82
63 0.163 0.913 0.236- 53 2.74 57 2.76 61 2.76 59 2.77 62 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 2.80
65 0.527 0.385 0.319- 69 0.98 66 1.57 49 2.69
66 0.441 0.547 0.313- 69 0.96 65 1.57 62 2.48
67 0.257 0.482 0.324- 70 0.98 68 1.56
68 0.107 0.612 0.322- 70 0.98 67 1.56 53 2.75
69 0.433 0.466 0.317- 66 0.96 65 0.98
70 0.159 0.512 0.317- 68 0.98 67 0.98
71 0.583 0.422 0.388-
72 0.321 0.546 0.399-
73 0.454 0.424 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)
0.661916640 0.663738760 0.000637160
0.412078700 0.913535020 0.000504980
0.412087820 0.663705360 0.000713490
0.162043710 0.913690650 0.000561130
0.912165950 0.413484620 0.000706480
0.912104100 0.163612590 0.000666600
0.662088230 0.413630310 0.000586920
0.161935430 0.163792470 0.000654750
0.912024800 0.913708250 0.000708180
0.911927050 0.663692560 0.000673150
0.662016360 0.913594230 0.000612490
0.162064780 0.663680620 0.000727650
0.662165360 0.163511200 0.000649010
0.412125420 0.413597300 0.000714710
0.412067220 0.163566920 0.000713260
0.162040550 0.413576120 0.000664410
0.745517890 0.746621370 0.079716990
0.745644590 0.496715100 0.079666510
0.495488860 0.746804190 0.079862770
0.995913670 0.496629840 0.079911230
0.495396240 0.996749130 0.079706230
0.245493080 0.247244770 0.080011910
0.245519060 0.997029820 0.079536950
0.996078750 0.247259420 0.080044710
0.495277000 0.496865170 0.079784230
0.245602620 0.746636440 0.079811210
0.245401880 0.496712760 0.079853490
0.995727880 0.746305530 0.079733550
0.745552970 0.246827340 0.079757170
0.745427270 0.996832120 0.079785420
0.494956120 0.247041190 0.079813760
0.995732500 0.996541750 0.079796310
0.329056930 0.329870310 0.157723470
0.079021020 0.579784620 0.157277060
0.080016500 0.329967250 0.158189020
0.828859280 0.579278370 0.157257150
0.579265470 0.079887510 0.157479480
0.579124360 0.829605790 0.157341360
0.329217480 0.079338650 0.157349610
0.828937590 0.830097600 0.157163550
0.579175940 0.579149510 0.157561070
0.579638860 0.329123400 0.157289700
0.329715720 0.579503350 0.157316920
0.829309710 0.329402670 0.157362230
0.328932260 0.829703510 0.157329790
0.078922270 0.079790270 0.157293840
0.078851180 0.830046390 0.157242370
0.828871790 0.079909870 0.157513530
0.414211940 0.411009390 0.235084790
0.413383890 0.160908380 0.236309000
0.161097220 0.413682500 0.236804020
0.663388360 0.161882010 0.237112010
0.162656720 0.665222830 0.234866780
0.912139600 0.912908980 0.236422150
0.910327920 0.663772910 0.235410970
0.662507810 0.912475520 0.236295450
0.163034780 0.161143340 0.236356890
0.911759230 0.412222750 0.236384170
0.912771530 0.162118140 0.236354060
0.663971640 0.411977950 0.236649420
0.412976020 0.911672400 0.236318100
0.413698980 0.662861390 0.237104440
0.163169970 0.912513340 0.236321970
0.662359310 0.662060290 0.236403430
0.527400200 0.384932000 0.319122400
0.441420830 0.546860040 0.312624310
0.257029020 0.482366280 0.323970320
0.107439130 0.612276090 0.322367570
0.432870370 0.465679870 0.317246360
0.159168810 0.511727320 0.317313470
0.583404670 0.422445820 0.388439840
0.321101410 0.546025700 0.398591530
0.454375970 0.424182210 0.399930970
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)
0.66191664 0.66373876 0.00063716
0.41207870 0.91353502 0.00050498
0.41208782 0.66370536 0.00071349
0.16204371 0.91369065 0.00056113
0.91216595 0.41348462 0.00070648
0.91210410 0.16361259 0.00066660
0.66208823 0.41363031 0.00058692
0.16193543 0.16379247 0.00065475
0.91202480 0.91370825 0.00070818
0.91192705 0.66369256 0.00067315
0.66201636 0.91359423 0.00061249
0.16206478 0.66368062 0.00072765
0.66216536 0.16351120 0.00064901
0.41212542 0.41359730 0.00071471
0.41206722 0.16356692 0.00071326
0.16204055 0.41357612 0.00066441
0.74551789 0.74662137 0.07971699
0.74564459 0.49671510 0.07966651
0.49548886 0.74680419 0.07986277
0.99591367 0.49662984 0.07991123
0.49539624 0.99674913 0.07970623
0.24549308 0.24724477 0.08001191
0.24551906 0.99702982 0.07953695
0.99607875 0.24725942 0.08004471
0.49527700 0.49686517 0.07978423
0.24560262 0.74663644 0.07981121
0.24540188 0.49671276 0.07985349
0.99572788 0.74630553 0.07973355
0.74555297 0.24682734 0.07975717
0.74542727 0.99683212 0.07978542
0.49495612 0.24704119 0.07981376
0.99573250 0.99654175 0.07979631
0.32905693 0.32987031 0.15772347
0.07902102 0.57978462 0.15727706
0.08001650 0.32996725 0.15818902
0.82885928 0.57927837 0.15725715
0.57926547 0.07988751 0.15747948
0.57912436 0.82960579 0.15734136
0.32921748 0.07933865 0.15734961
0.82893759 0.83009760 0.15716355
0.57917594 0.57914951 0.15756107
0.57963886 0.32912340 0.15728970
0.32971572 0.57950335 0.15731692
0.82930971 0.32940267 0.15736223
0.32893226 0.82970351 0.15732979
0.07892227 0.07979027 0.15729384
0.07885118 0.83004639 0.15724237
0.82887179 0.07990987 0.15751353
0.41421194 0.41100939 0.23508479
0.41338389 0.16090838 0.23630900
0.16109722 0.41368250 0.23680402
0.66338836 0.16188201 0.23711201
0.16265672 0.66522283 0.23486678
0.91213960 0.91290898 0.23642215
0.91032792 0.66377291 0.23541097
0.66250781 0.91247552 0.23629545
0.16303478 0.16114334 0.23635689
0.91175923 0.41222275 0.23638417
0.91277153 0.16211814 0.23635406
0.66397164 0.41197795 0.23664942
0.41297602 0.91167240 0.23631810
0.41369898 0.66286139 0.23710444
0.16316997 0.91251334 0.23632197
0.66235931 0.66206029 0.23640343
0.52740020 0.38493200 0.31912240
0.44142083 0.54686004 0.31262431
0.25702902 0.48236628 0.32397032
0.10743913 0.61227609 0.32236757
0.43287037 0.46567987 0.31724636
0.15916881 0.51172732 0.31731347
0.58340467 0.42244582 0.38843984
0.32110141 0.54602570 0.39859153
0.45437597 0.42418221 0.39993097
position of ions in cartesian coordinates (Angst):
11.01800534 6.37291197 0.01851103
9.63281019 8.77133989 0.01467089
8.24799322 6.37259128 0.02072861
6.86156017 8.77283418 0.01630218
12.40522307 3.97008770 0.02052495
11.01938439 1.57093226 0.01936634
9.63344420 3.97148654 0.01705144
2.70333707 1.57265939 0.01902207
15.17662253 8.77300317 0.02057434
13.78958946 6.37246838 0.01955663
12.40417208 8.77190840 0.01779431
5.47587582 6.37235374 0.02113999
8.24777671 1.56995876 0.01885531
6.86194872 3.97116960 0.02076405
5.47527270 1.57049376 0.02072192
4.08916555 3.97096624 0.01930271
12.40433953 7.16871238 2.31597079
11.02040148 4.76922819 2.31450423
9.63330631 7.17046773 2.32020605
13.79463692 4.76840957 2.32161393
11.01783657 9.57032321 2.31565819
4.09234592 2.37392970 2.32453893
8.24902943 9.57301827 2.31074020
12.41409485 2.37407036 2.32549185
8.24543313 4.77066910 2.31792428
6.86191283 7.16885708 2.31870811
5.47424797 4.76920572 2.31993645
15.17664164 7.16567983 2.31645190
9.63414555 2.36992173 2.31713812
13.79036546 9.57112004 2.31795885
6.85698898 2.37197502 2.31878219
16.56386468 9.56833205 2.31827523
5.47684041 3.16726184 4.58224715
4.09010479 5.56682323 4.56927786
2.71629163 3.16819261 4.59577250
12.40067967 5.56196245 4.56869943
6.86511029 0.76704285 4.57515865
11.01957115 7.96549032 4.57114593
4.08981083 0.76177295 4.57138561
13.79195160 7.97021245 4.56598012
9.63175130 5.56072519 4.57752903
8.25087656 3.16009036 4.56964508
6.86797247 5.56412260 4.57043589
11.02050025 3.16277178 4.57175225
8.24625825 7.96642859 4.57080979
1.31731658 0.76610919 4.56976536
5.47553524 7.96972076 4.56827003
9.63259436 0.76725754 4.57614788
6.87073581 3.94632168 6.82978004
5.47513301 1.54496769 6.86534630
4.07929665 3.97198765 6.87972782
8.25230465 1.55431604 6.88867567
5.49098776 6.38716132 6.82344633
15.17346459 8.76532895 6.86863358
13.77230548 6.37323986 6.83925636
12.40341922 8.76116707 6.86495264
2.70084013 1.54722367 6.86673762
12.39371869 3.95797180 6.86753017
11.01849971 1.55658325 6.86665540
9.64516561 3.95562135 6.87523632
9.63243334 8.75345588 6.86561067
8.26117749 6.36448787 6.88845575
6.86752054 8.76153020 6.86572311
11.01360866 6.35679608 6.86808972
7.98108395 3.69593867 9.27127527
7.92547923 5.25069667 9.08249008
5.52362791 4.63145747 9.41211903
4.58528833 5.87879126 9.36555528
7.38066298 4.47124230 9.21677178
4.60142306 4.91336857 9.21872149
8.80995583 4.05612899 11.28511406
6.58688482 5.24268572 11.58004513
7.38905322 4.07280100 11.61895909
--------------------------------------------------------------------------------------------------------
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 4648 (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) : 0.4230218E+04 (-0.2538843E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14428.345781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003036 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530731
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403602.46103228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02997886
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00001868
eigenvalues EBANDS = 2468.61152339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.21779547 eV
energy without entropy = 4230.21781416 energy(sigma->0) = 4230.21780170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4333468E+04 (-0.3929232E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14428.345781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003036 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530731
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403602.46103228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02997886
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00219125
eigenvalues EBANDS = -1864.85872253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.25024052 eV
energy without entropy = -103.25243177 energy(sigma->0) = -103.25097094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3232631E+03 (-0.3020338E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14428.345781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003036 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530731
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403602.46103228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02997886
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00932747
eigenvalues EBANDS = -2188.12894291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.51332468 eV
energy without entropy = -426.52265215 energy(sigma->0) = -426.51643384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8550773E+01 (-0.8450598E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14428.345781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003036 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530731
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403602.46103228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02997886
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01143021
eigenvalues EBANDS = -2196.68181898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06409801 eV
energy without entropy = -435.07552822 energy(sigma->0) = -435.06790808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2898897E+00 (-0.2891566E+00)
number of electron 674.0000012 magnetization 69.8792933
augmentation part 188.3913524 magnetization 53.5887587
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14428.345781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10027E+02 rms(broyden)= 0.10026E+02
rms(prec ) = 0.10101E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530731
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403602.46103228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02997886
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01152583
eigenvalues EBANDS = -2196.97180434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.35398775 eV
energy without entropy = -435.36551358 energy(sigma->0) = -435.35782970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.4733932E+02 (-0.1106438E+02)
number of electron 674.0000013 magnetization 67.0394015
augmentation part 199.4064892 magnetization 50.2578675
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.733118 electrons x Angstroem
Tr[quadrupol] -14414.933020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015723 eV
added-field ion interaction 8.364849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71921E+01 rms(broyden)= 0.71915E+01
rms(prec ) = 0.76614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9298
0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.00139694
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -402765.50973496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25515770
PAW double counting = 52138.14824103 -50430.06454459
entropy T*S EENTRO = 0.01913697
eigenvalues EBANDS = -2909.39443197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.01466572 eV
energy without entropy = -388.03380268 energy(sigma->0) = -388.02104470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11227
total energy-change (2. order) :-0.3778064E+03 (-0.4028632E+02)
number of electron 674.0000011 magnetization 65.4692381
augmentation part 182.6721159 magnetization 46.4075740
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.194452 electrons x Angstroem
Tr[quadrupol] -14434.234819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.122545 eV
added-field ion interaction -126.123973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14436E+02 rms(broyden)= 0.14436E+02
rms(prec ) = 0.19180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
1.0959 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.40575312
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403617.03743798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48500377
PAW double counting = 56265.39282008 -54591.76663168
entropy T*S EENTRO = 0.00384176
eigenvalues EBANDS = -2257.83452833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -765.82106611 eV
energy without entropy = -765.82490786 energy(sigma->0) = -765.82234669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10055
total energy-change (2. order) : 0.2680543E+03 (-0.1098107E+02)
number of electron 674.0000013 magnetization 62.7478325
augmentation part 196.1864094 magnetization 50.2661729
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.246637 electrons x Angstroem
Tr[quadrupol] -14433.212968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.147660 eV
added-field ion interaction 65.852609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90983E+01 rms(broyden)= 0.90980E+01
rms(prec ) = 0.10334E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
1.4183 0.3316 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.35721950
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403364.72475774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48063189
PAW double counting = 58289.80025452 -56640.87059010
entropy T*S EENTRO = -0.00907354
eigenvalues EBANDS = -2410.33059669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.76679898 eV
energy without entropy = -497.75772544 energy(sigma->0) = -497.76377447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) : 0.8488811E+02 (-0.6854010E+01)
number of electron 674.0000013 magnetization 60.2788390
augmentation part 200.5271881 magnetization 49.1528703
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.415133 electrons x Angstroem
Tr[quadrupol] -14412.554788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005042 eV
added-field ion interaction -8.452440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55559E+01 rms(broyden)= 0.55556E+01
rms(prec ) = 0.73403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.7060 0.6232 0.3889 0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.19478874
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -402748.96367355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.27223564
PAW double counting = 60979.36097739 -59358.95187176
entropy T*S EENTRO = -0.01393631
eigenvalues EBANDS = -2843.30732381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87869052 eV
energy without entropy = -412.86475420 energy(sigma->0) = -412.87404508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) : 0.3227419E+02 (-0.3963572E+01)
number of electron 674.0000013 magnetization 58.4160897
augmentation part 200.3018143 magnetization 43.3351364
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.757460 electrons x Angstroem
Tr[quadrupol] -14432.862498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.090359 eV
added-field ion interaction -46.270453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36269E+01 rms(broyden)= 0.36266E+01
rms(prec ) = 0.49884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
1.8923 0.5421 0.5421 0.4185 0.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.29145935
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403254.68261258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53478387
PAW double counting = 61405.59349779 -59778.45839265
entropy T*S EENTRO = 0.00995703
eigenvalues EBANDS = -2277.42330347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.60449749 eV
energy without entropy = -380.61445451 energy(sigma->0) = -380.60781650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.1207745E+02 (-0.2293645E+01)
number of electron 674.0000013 magnetization 56.6283003
augmentation part 200.2492900 magnetization 40.5955412
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.202479 electrons x Angstroem
Tr[quadrupol] -14440.885778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001199 eV
added-field ion interaction 7.143231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48199E+01 rms(broyden)= 0.48193E+01
rms(prec ) = 0.63825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
2.1926 0.7177 0.4332 0.4332 0.1293 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79430242
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403404.88179553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.57368632
PAW double counting = 61964.24318613 -60340.02081695
entropy T*S EENTRO = -0.01570614
eigenvalues EBANDS = -2189.90491880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.68194938 eV
energy without entropy = -392.66624324 energy(sigma->0) = -392.67671400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9925
total energy-change (2. order) : 0.1672033E+02 (-0.7062594E+00)
number of electron 674.0000013 magnetization 55.9375984
augmentation part 200.5220643 magnetization 40.7415670
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.386714 electrons x Angstroem
Tr[quadrupol] -14435.299332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004375 eV
added-field ion interaction 13.642843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29235E+01 rms(broyden)= 0.29234E+01
rms(prec ) = 0.36417E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
1.9777 0.6957 0.6957 0.3964 0.3964 0.1286 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.29073896
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403296.30545156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32785973
PAW double counting = 62770.63294165 -61155.58953126
entropy T*S EENTRO = -0.00143921
eigenvalues EBANDS = -2277.84685503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.96162355 eV
energy without entropy = -375.96018435 energy(sigma->0) = -375.96114382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) : 0.1978405E+01 (-0.3247409E+00)
number of electron 674.0000013 magnetization 55.0971972
augmentation part 201.1115835 magnetization 39.0973941
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.460256 electrons x Angstroem
Tr[quadrupol] -14430.557440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006197 eV
added-field ion interaction 12.117638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23837E+01 rms(broyden)= 0.23836E+01
rms(prec ) = 0.31066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
2.0388 0.5837 0.5837 0.5779 0.3745 0.3745 0.1288 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.76371130
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403178.04628638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13751708
PAW double counting = 62298.36283513 -60678.96581375
entropy T*S EENTRO = 0.00376687
eigenvalues EBANDS = -2396.76906209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.98321868 eV
energy without entropy = -373.98698555 energy(sigma->0) = -373.98447431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) : 0.4044151E+00 (-0.1577656E+00)
number of electron 674.0000013 magnetization 53.8215633
augmentation part 201.0926788 magnetization 38.0265386
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.407117 electrons x Angstroem
Tr[quadrupol] -14427.457374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004849 eV
added-field ion interaction 14.362615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14361E+01 rms(broyden)= 0.14361E+01
rms(prec ) = 0.16059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5951
2.0874 0.6791 0.6791 0.5953 0.3565 0.3565 0.1288 0.2253 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.01003726
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403113.53219603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.43343433
PAW double counting = 62412.43472998 -60793.97609171
entropy T*S EENTRO = -0.01301153
eigenvalues EBANDS = -2459.46581906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.57880359 eV
energy without entropy = -373.56579206 energy(sigma->0) = -373.57446641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) :-0.3679565E+01 (-0.1099652E+00)
number of electron 674.0000013 magnetization 51.5797409
augmentation part 201.1231990 magnetization 35.8098921
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.365946 electrons x Angstroem
Tr[quadrupol] -14424.584632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003918 eV
added-field ion interaction 10.726480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13484E+01 rms(broyden)= 0.13483E+01
rms(prec ) = 0.15586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
2.0345 0.7720 0.7720 0.6617 0.6617 0.3731 0.3731 0.1288 0.2299 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.37483314
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403072.93123554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.26021331
PAW double counting = 62615.50269405 -60998.73488950
entropy T*S EENTRO = -0.00812755
eigenvalues EBANDS = -2495.25196936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.25836829 eV
energy without entropy = -377.25024074 energy(sigma->0) = -377.25565911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10802
total energy-change (2. order) :-0.5848659E+01 (-0.1549189E+00)
number of electron 674.0000013 magnetization 49.4955686
augmentation part 200.6955664 magnetization 34.0092118
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.229219 electrons x Angstroem
Tr[quadrupol] -14425.930363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001537 eV
added-field ion interaction 4.667073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14513E+01 rms(broyden)= 0.14513E+01
rms(prec ) = 0.17808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6542
1.8937 1.0803 1.0803 0.7064 0.7064 0.4452 0.3571 0.3571 0.1288 0.2465
0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.31780720
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403134.17151942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.10276082
PAW double counting = 62565.60046254 -60946.52125327
entropy T*S EENTRO = -0.00977299
eigenvalues EBANDS = -2432.95562506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10702702 eV
energy without entropy = -383.09725403 energy(sigma->0) = -383.10376935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.3058248E+01 (-0.1392945E+00)
number of electron 674.0000013 magnetization 46.7853728
augmentation part 200.3229455 magnetization 31.3525869
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.103869 electrons x Angstroem
Tr[quadrupol] -14428.249003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 1.804956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10982E+01 rms(broyden)= 0.10982E+01
rms(prec ) = 0.13427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
1.8433 1.8433 0.9420 0.6904 0.6904 0.6741 0.3584 0.3584 0.1288 0.2608
0.2304 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45691136
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403204.89093296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98372633
PAW double counting = 62490.19164087 -60868.98204023
entropy T*S EENTRO = -0.00464165
eigenvalues EBANDS = -2362.45005163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.16527475 eV
energy without entropy = -386.16063310 energy(sigma->0) = -386.16372753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.4187449E+01 (-0.1248516E+00)
number of electron 674.0000013 magnetization 44.6419374
augmentation part 200.1486291 magnetization 29.7241975
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.015538 electrons x Angstroem
Tr[quadrupol] -14429.975277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.223651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77760E+00 rms(broyden)= 0.77758E+00
rms(prec ) = 0.93017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6882
1.9647 1.9647 1.0538 0.6662 0.6662 0.6747 0.3699 0.3699 0.4164 0.1288
0.2402 0.2447 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87591450
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403249.37871031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.91504117
PAW double counting = 62464.10618047 -60842.11613501
entropy T*S EENTRO = -0.00155858
eigenvalues EBANDS = -2318.28356942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.35272401 eV
energy without entropy = -390.35116543 energy(sigma->0) = -390.35220449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.3036306E+01 (-0.6576114E-01)
number of electron 674.0000013 magnetization 41.2783991
augmentation part 200.2394496 magnetization 27.0435810
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.023917 electrons x Angstroem
Tr[quadrupol] -14429.656335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 1.057863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76189E+00 rms(broyden)= 0.76188E+00
rms(prec ) = 0.94439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7257
2.4849 1.8219 1.0452 0.7209 0.7209 0.8455 0.6617 0.3649 0.3649 0.1288
0.3363 0.2503 0.2270 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71011693
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403237.91347388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.70422789
PAW double counting = 62469.18627994 -60847.76317883
entropy T*S EENTRO = -0.00757119
eigenvalues EBANDS = -2330.83554388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.38902985 eV
energy without entropy = -393.38145866 energy(sigma->0) = -393.38650612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11686
total energy-change (2. order) :-0.4295515E+01 (-0.1539123E+00)
number of electron 674.0000013 magnetization 39.3902058
augmentation part 200.4295158 magnetization 26.6364691
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.096952 electrons x Angstroem
Tr[quadrupol] -14428.796654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 5.155943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90003E+00 rms(broyden)= 0.90002E+00
rms(prec ) = 0.11153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.5581 1.8796 1.0151 1.0151 0.7413 0.7413 0.5519 0.3613 0.3613 0.4197
0.1288 0.2820 0.2322 0.2322 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.80793867
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403202.86367962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.85545527
PAW double counting = 62403.12746383 -60782.10359309
entropy T*S EENTRO = -0.01242707
eigenvalues EBANDS = -2371.02581599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.68454484 eV
energy without entropy = -397.67211777 energy(sigma->0) = -397.68040248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10906
total energy-change (2. order) :-0.1564235E+01 (-0.5223202E-01)
number of electron 674.0000013 magnetization 37.4446351
augmentation part 200.4759608 magnetization 25.3739310
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.124397 electrons x Angstroem
Tr[quadrupol] -14428.558954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction 6.615480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90554E+00 rms(broyden)= 0.90554E+00
rms(prec ) = 0.11371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.6190 1.9856 1.1027 1.1027 0.7245 0.7245 0.6081 0.6081 0.3611 0.3611
0.3485 0.1288 0.2462 0.2462 0.1869 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.26729813
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403192.19647843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.94662090
PAW double counting = 62349.92623503 -60728.74475651
entropy T*S EENTRO = -0.01390518
eigenvalues EBANDS = -2383.96390695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24877985 eV
energy without entropy = -399.23487468 energy(sigma->0) = -399.24414480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.1675893E+01 (-0.4557193E-01)
number of electron 674.0000013 magnetization 33.5545554
augmentation part 200.4231612 magnetization 22.2117857
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.125347 electrons x Angstroem
Tr[quadrupol] -14428.786975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction 7.039984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90412E+00 rms(broyden)= 0.90412E+00
rms(prec ) = 0.11349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8010
3.2344 2.2476 1.4097 1.4097 0.6898 0.6898 0.6941 0.6941 0.5170 0.3638
0.3638 0.1288 0.3123 0.2495 0.2293 0.1870 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.69179510
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403195.73207974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.85562970
PAW double counting = 62303.10423646 -60681.62309152
entropy T*S EENTRO = -0.01294755
eigenvalues EBANDS = -2381.73832885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.92467325 eV
energy without entropy = -400.91172570 energy(sigma->0) = -400.92035740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12369
total energy-change (2. order) :-0.2801720E+01 (-0.1238804E+00)
number of electron 674.0000013 magnetization 28.0764140
augmentation part 200.2722770 magnetization 18.4628009
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.082834 electrons x Angstroem
Tr[quadrupol] -14429.844527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction 4.652295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79521E+00 rms(broyden)= 0.79520E+00
rms(prec ) = 0.96985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8524
4.2441 2.3162 1.4950 1.4950 0.6960 0.6960 0.6976 0.6976 0.6640 0.3628
0.3628 0.3498 0.1288 0.2820 0.2445 0.2305 0.1871 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30436470
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403215.76800870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.84350427
PAW double counting = 62198.91019723 -60576.75297592
entropy T*S EENTRO = -0.02621874
eigenvalues EBANDS = -2360.76736874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.72639276 eV
energy without entropy = -403.70017402 energy(sigma->0) = -403.71765318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12989
total energy-change (2. order) :-0.3201945E+01 (-0.1488511E+00)
number of electron 674.0000013 magnetization 26.6382803
augmentation part 200.1804315 magnetization 19.4657042
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.013571 electrons x Angstroem
Tr[quadrupol] -14431.427751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.681227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66084E+00 rms(broyden)= 0.66082E+00
rms(prec ) = 0.75605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
4.3819 2.3279 1.5168 1.5168 0.6967 0.6967 0.7111 0.7111 0.6293 0.3626
0.3626 0.3366 0.1288 0.2600 0.2246 0.2246 0.2074 0.1845 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97103890
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403236.31298634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.24372425
PAW double counting = 62062.04560804 -60439.38485762
entropy T*S EENTRO = -0.02856784
eigenvalues EBANDS = -2335.99241006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.92833752 eV
energy without entropy = -406.89976968 energy(sigma->0) = -406.91881490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10655
total energy-change (2. order) :-0.1111067E+01 (-0.1106842E-01)
number of electron 674.0000013 magnetization 26.3775647
augmentation part 200.1473828 magnetization 19.8901639
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.051666 electrons x Angstroem
Tr[quadrupol] -14431.813937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -2.439318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63966E+00 rms(broyden)= 0.63966E+00
rms(prec ) = 0.72832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
4.3873 2.3291 1.5183 1.5183 0.6967 0.6967 0.7115 0.7115 0.6276 0.3626
0.3626 0.3362 0.1288 0.2613 0.2303 0.2303 0.1880 0.1941 0.1453 0.0568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21287449
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403241.15078457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.25963156
PAW double counting = 62033.31715124 -60410.58047172
entropy T*S EENTRO = -0.02792991
eigenvalues EBANDS = -2329.59998854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.03940429 eV
energy without entropy = -408.01147438 energy(sigma->0) = -408.03009432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.1527263E+00 (-0.2165038E-02)
number of electron 674.0000013 magnetization 26.2153081
augmentation part 200.1458620 magnetization 19.8612583
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.057664 electrons x Angstroem
Tr[quadrupol] -14431.856351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -2.550464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63630E+00 rms(broyden)= 0.63630E+00
rms(prec ) = 0.72373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
4.3846 2.3281 1.5176 1.5176 0.6968 0.6968 0.7115 0.7115 0.6271 0.3626
0.3626 0.3356 0.1288 0.2599 0.2283 0.2283 0.1880 0.1940 0.1507 0.1507
0.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10170964
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403242.21745412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12966410
PAW double counting = 62028.94212803 -60406.19551602
entropy T*S EENTRO = -0.02785114
eigenvalues EBANDS = -2328.45492425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19213059 eV
energy without entropy = -408.16427945 energy(sigma->0) = -408.18284687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10937
total energy-change (2. order) :-0.7701289E-01 (-0.5061344E-03)
number of electron 674.0000013 magnetization 28.3193581
augmentation part 200.1406195 magnetization 22.0568262
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.062981 electrons x Angstroem
Tr[quadrupol] -14431.912818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -2.785625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63697E+00 rms(broyden)= 0.63697E+00
rms(prec ) = 0.72404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
4.3764 2.2150 1.7430 1.4810 1.4810 0.7034 0.7034 0.6990 0.6990 0.5626
0.5626 0.5435 0.3633 0.3633 0.1288 0.3321 0.2820 0.2463 0.2297 0.1871
0.1936 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.86653015
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403242.89457662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06320840
PAW double counting = 62026.29812979 -60403.54173767
entropy T*S EENTRO = -0.02757613
eigenvalues EBANDS = -2327.56323456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.26914348 eV
energy without entropy = -408.24156735 energy(sigma->0) = -408.25995143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13661
total energy-change (2. order) : 0.9032045E+00 (-0.1086244E-01)
number of electron 674.0000013 magnetization 32.9146729
augmentation part 200.1658223 magnetization 25.4051676
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.001931 electrons x Angstroem
Tr[quadrupol] -14431.215782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.079656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62104E+00 rms(broyden)= 0.62104E+00
rms(prec ) = 0.71117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9490
4.7608 4.3319 2.1118 1.4196 1.4196 0.7068 0.7068 0.7876 0.7876 0.6885
0.6605 0.6605 0.3630 0.3630 0.3539 0.1288 0.2942 0.2571 0.2474 0.2295
0.1871 0.1933 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73192638
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403236.87508941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.92316885
PAW double counting = 62065.95822395 -60443.33553045
entropy T*S EENTRO = -0.02665169
eigenvalues EBANDS = -2336.27209973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.36593895 eV
energy without entropy = -407.33928726 energy(sigma->0) = -407.35705505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16341
total energy-change (2. order) : 0.1066207E+01 (-0.3597310E-01)
number of electron 674.0000013 magnetization 35.5329705
augmentation part 200.1789449 magnetization 25.6831656
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.102050 electrons x Angstroem
Tr[quadrupol] -14430.311883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction 4.209146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58661E+00 rms(broyden)= 0.58660E+00
rms(prec ) = 0.63991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9604
5.3704 4.6803 2.1422 1.4081 1.4081 0.7067 0.7067 0.8048 0.8048 0.7122
0.7122 0.6031 0.3629 0.3629 0.3491 0.1288 0.2799 0.2581 0.2523 0.2275
0.2246 0.1871 0.1933 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.86111263
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403235.25169918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.26753594
PAW double counting = 62141.46412031 -60519.06709250
entropy T*S EENTRO = -0.00980129
eigenvalues EBANDS = -2342.09402107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.29973201 eV
energy without entropy = -406.28993072 energy(sigma->0) = -406.29646491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13807
total energy-change (2. order) : 0.2591108E+00 (-0.6427997E-02)
number of electron 674.0000013 magnetization 26.5253821
augmentation part 200.1850633 magnetization 15.9994123
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.161078 electrons x Angstroem
Tr[quadrupol] -14429.631351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000759 eV
added-field ion interaction 6.643853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63832E+00 rms(broyden)= 0.63832E+00
rms(prec ) = 0.67418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9013
5.7033 1.8100 1.8100 2.0930 1.4226 1.4226 0.7053 0.7053 0.8166 0.8166
0.8313 0.6119 0.6119 0.3629 0.3629 0.3704 0.3704 0.1288 0.3022 0.2465
0.2526 0.2295 0.1871 0.1933 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29536496
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403227.73071939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.69115538
PAW double counting = 62159.04806598 -60536.67334184
entropy T*S EENTRO = -0.00913125
eigenvalues EBANDS = -2352.19212824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.04062123 eV
energy without entropy = -406.03148998 energy(sigma->0) = -406.03757748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16862
total energy-change (2. order) :-0.3281248E+01 (-0.9581770E-01)
number of electron 674.0000013 magnetization 17.5729915
augmentation part 200.1066291 magnetization 10.2674129
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.077507 electrons x Angstroem
Tr[quadrupol] -14432.603871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -3.428100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55373E+00 rms(broyden)= 0.55372E+00
rms(prec ) = 0.58571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9896
7.6206 2.1679 2.1679 2.0766 1.4770 1.4770 0.9283 0.9283 0.7042 0.7042
0.6737 0.6737 0.6004 0.4897 0.3629 0.3629 0.3659 0.1288 0.3036 0.2647
0.2473 0.2303 0.2287 0.1871 0.1933 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22399486
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403262.59198840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35930158
PAW double counting = 62053.88067920 -60431.17808427
entropy T*S EENTRO = -0.02483439
eigenvalues EBANDS = -2307.52105076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32186902 eV
energy without entropy = -409.29703463 energy(sigma->0) = -409.31359089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17169
total energy-change (2. order) :-0.2325723E+01 (-0.1012213E+00)
number of electron 674.0000013 magnetization 7.8611823
augmentation part 200.0195991 magnetization 4.6735334
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.335225 electrons x Angstroem
Tr[quadrupol] -14435.824536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003288 eV
added-field ion interaction -12.826532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60402E+00 rms(broyden)= 0.60399E+00
rms(prec ) = 0.61723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0995
10.7271 2.2635 2.2635 2.0788 1.5731 1.5731 1.0491 1.0491 0.7035 0.7035
0.6820 0.6820 0.5146 0.3629 0.3629 0.4413 0.4413 0.3479 0.1288 0.2960
0.2517 0.2461 0.2295 0.1871 0.1933 0.1652 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.82245092
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403298.26821868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25703913
PAW double counting = 61934.85474200 -60311.84617430
entropy T*S EENTRO = -0.01128122
eigenvalues EBANDS = -2262.98626266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64759164 eV
energy without entropy = -411.63631043 energy(sigma->0) = -411.64383124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16669
total energy-change (2. order) :-0.1629630E+01 (-0.6025900E-01)
number of electron 674.0000013 magnetization 6.9939496
augmentation part 199.8031553 magnetization 5.5156384
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.654402 electrons x Angstroem
Tr[quadrupol] -14439.699026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012528 eV
added-field ion interaction -15.276630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45460E+00 rms(broyden)= 0.45415E+00
rms(prec ) = 0.48821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
11.3860 2.2200 2.2200 2.1223 1.6349 1.6349 0.9819 0.9819 0.7035 0.7035
0.6755 0.6755 0.5723 0.3629 0.3629 0.4335 0.4335 0.3457 0.1288 0.2973
0.2503 0.2480 0.2295 0.1652 0.1871 0.2008 0.2008 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.36311315
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403336.23581724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85948325
PAW double counting = 61817.72341023 -60194.38157550
entropy T*S EENTRO = 0.01336542
eigenvalues EBANDS = -2223.14931366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27722119 eV
energy without entropy = -413.29058661 energy(sigma->0) = -413.28167633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11750
total energy-change (2. order) :-0.2992513E+00 (-0.2012925E-02)
number of electron 674.0000013 magnetization 4.5703908
augmentation part 199.9777556 magnetization 3.4152683
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.634473 electrons x Angstroem
Tr[quadrupol] -14438.530994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011777 eV
added-field ion interaction -39.420650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38931E+00 rms(broyden)= 0.38910E+00
rms(prec ) = 0.41844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
12.7216 2.2034 2.2034 2.0166 1.6408 1.6408 0.9789 0.9789 0.7030 0.7030
0.6876 0.6876 0.6612 0.4945 0.4945 0.3629 0.3629 0.3558 0.3558 0.1288
0.2972 0.2493 0.2493 0.2287 0.1871 0.1933 0.2190 0.1654 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.21984457
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403329.95553592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56833901
PAW double counting = 61804.49695504 -60181.09841325
entropy T*S EENTRO = 0.01252656
eigenvalues EBANDS = -2205.35030170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57647253 eV
energy without entropy = -413.58899909 energy(sigma->0) = -413.58064805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13980
total energy-change (2. order) :-0.4064742E+00 (-0.7360947E-02)
number of electron 674.0000013 magnetization 4.3402104
augmentation part 199.8428893 magnetization 4.0822508
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.708834 electrons x Angstroem
Tr[quadrupol] -14440.398777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014699 eV
added-field ion interaction -25.006849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44935E+00 rms(broyden)= 0.44903E+00
rms(prec ) = 0.52735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
12.7631 2.1976 2.1976 2.0133 1.6486 1.6486 0.9740 0.9740 0.7029 0.7029
0.6879 0.6879 0.6842 0.4932 0.4932 0.3629 0.3629 0.3566 0.3566 0.1288
0.2963 0.2490 0.2490 0.2287 0.1871 0.1932 0.2155 0.1652 0.1366 0.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.63072273
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403338.05278283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17702140
PAW double counting = 61841.45209782 -60218.62962750
entropy T*S EENTRO = 0.00479241
eigenvalues EBANDS = -2211.09528397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98294678 eV
energy without entropy = -413.98773919 energy(sigma->0) = -413.98454425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) : 0.1574943E+00 (-0.6017606E-03)
number of electron 674.0000013 magnetization 3.2578725
augmentation part 199.9700438 magnetization 2.8739286
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.707561 electrons x Angstroem
Tr[quadrupol] -14440.587635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014646 eV
added-field ion interaction -16.517585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39452E+00 rms(broyden)= 0.39445E+00
rms(prec ) = 0.47196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
16.2831 2.3621 2.3621 1.7547 1.7547 1.7088 1.1622 1.1622 0.9227 0.9227
0.7044 0.7044 0.6143 0.5818 0.5818 0.4955 0.3629 0.3629 0.3805 0.3380
0.2983 0.1288 0.2526 0.2468 0.2297 0.2200 0.1871 0.1933 0.1649 0.1701
0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.12003960
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403332.41492705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29860878
PAW double counting = 61841.38307908 -60218.62477194
entropy T*S EENTRO = 0.00475028
eigenvalues EBANDS = -2225.12234441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82545249 eV
energy without entropy = -413.83020277 energy(sigma->0) = -413.82703592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14915
total energy-change (2. order) :-0.8851624E+00 (-0.7429250E-02)
number of electron 674.0000013 magnetization 1.7739450
augmentation part 200.0385160 magnetization 1.5880435
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.681518 electrons x Angstroem
Tr[quadrupol] -14439.525930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013588 eV
added-field ion interaction -38.276894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37524E+00 rms(broyden)= 0.37520E+00
rms(prec ) = 0.48263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
18.7729 2.2669 2.2669 2.0306 2.0306 1.4199 1.3394 1.3394 0.9418 0.9418
0.7037 0.7037 0.6838 0.6838 0.6104 0.4719 0.4719 0.3629 0.3629 0.3724
0.3286 0.1288 0.2969 0.2518 0.2518 0.2298 0.2386 0.1871 0.1933 0.1651
0.1711 0.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.36178931
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403319.44197703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28253102
PAW double counting = 61893.21320206 -60271.04622606
entropy T*S EENTRO = 0.00505548
eigenvalues EBANDS = -2215.61510286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71061492 eV
energy without entropy = -414.71567040 energy(sigma->0) = -414.71230008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14240
total energy-change (2. order) :-0.3952532E+00 (-0.3894770E-02)
number of electron 674.0000013 magnetization 1.0039825
augmentation part 200.0128789 magnetization 1.1948712
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.745878 electrons x Angstroem
Tr[quadrupol] -14440.080458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016275 eV
added-field ion interaction -24.088319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27596E+00 rms(broyden)= 0.27590E+00
rms(prec ) = 0.31724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
20.2815 2.1543 2.1543 2.2186 2.2186 1.4253 1.4253 1.4005 0.9333 0.9333
0.7036 0.7036 0.7324 0.7324 0.6163 0.4787 0.4787 0.3629 0.3629 0.3716
0.1288 0.3276 0.2888 0.2888 0.2604 0.2485 0.2296 0.2412 0.1871 0.1933
0.1651 0.1711 0.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.54767673
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403302.11397291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63628090
PAW double counting = 61900.78372423 -60278.91365641
entropy T*S EENTRO = 0.00232696
eigenvalues EBANDS = -2246.57836074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10586808 eV
energy without entropy = -415.10819504 energy(sigma->0) = -415.10664373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12481
total energy-change (2. order) :-0.3977540E+00 (-0.1405024E-02)
number of electron 674.0000013 magnetization 0.8559158
augmentation part 200.0070490 magnetization 1.1864327
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.758378 electrons x Angstroem
Tr[quadrupol] -14440.246461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016826 eV
added-field ion interaction -15.441187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22443E+00 rms(broyden)= 0.22441E+00
rms(prec ) = 0.25431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
20.8503 2.3424 2.3424 2.1214 2.1214 1.4409 1.4409 1.4164 0.8666 0.8666
0.7036 0.7036 0.7725 0.7725 0.6417 0.3629 0.3629 0.4609 0.4609 0.3611
0.3576 0.3576 0.3059 0.1288 0.2530 0.2468 0.2312 0.2260 0.2260 0.1871
0.1933 0.1651 0.1715 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.19425786
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403290.98859769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10416280
PAW double counting = 61910.05937131 -60288.35749988
entropy T*S EENTRO = 0.00180516
eigenvalues EBANDS = -2266.04723484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50362212 eV
energy without entropy = -415.50542728 energy(sigma->0) = -415.50422384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10685
total energy-change (2. order) :-0.2253597E+00 (-0.3950518E-03)
number of electron 674.0000013 magnetization 0.8848502
augmentation part 200.1118730 magnetization 1.0633387
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.709379 electrons x Angstroem
Tr[quadrupol] -14439.048305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014722 eV
added-field ion interaction -33.492127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21209E+00 rms(broyden)= 0.21185E+00
rms(prec ) = 0.24721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
21.4635 2.4141 2.4141 2.0860 2.0860 1.4688 1.4688 1.4161 0.8707 0.8707
0.8618 0.8618 0.7041 0.7041 0.5740 0.5740 0.5728 0.4833 0.3629 0.3629
0.3747 0.3747 0.1288 0.3139 0.2831 0.2831 0.2544 0.2442 0.2296 0.1871
0.1933 0.1729 0.1653 0.1648 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.14542259
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403281.57672475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83346465
PAW double counting = 61915.91406270 -60294.27335930
entropy T*S EENTRO = 0.00468861
eigenvalues EBANDS = -2257.30664945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72898181 eV
energy without entropy = -415.73367041 energy(sigma->0) = -415.73054467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.1498707E+00 (-0.5390122E-03)
number of electron 674.0000013 magnetization 0.8899256
augmentation part 200.1217983 magnetization 1.0430749
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.667212 electrons x Angstroem
Tr[quadrupol] -14438.096252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013023 eV
added-field ion interaction -41.454802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20519E+00 rms(broyden)= 0.20517E+00
rms(prec ) = 0.24451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
21.9703 2.4765 2.4765 2.0610 2.0610 1.4778 1.4778 1.3282 0.9895 0.9895
0.9665 0.9665 0.7041 0.7041 0.6337 0.6337 0.5625 0.3629 0.3629 0.4314
0.4314 0.3752 0.1288 0.3134 0.3066 0.3066 0.2552 0.2552 0.2296 0.2434
0.1871 0.1933 0.1722 0.1651 0.1669 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.18444566
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403268.38351775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62383551
PAW double counting = 61921.67244480 -60300.05464138
entropy T*S EENTRO = 0.00336269
eigenvalues EBANDS = -2262.45489515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87885246 eV
energy without entropy = -415.88221515 energy(sigma->0) = -415.87997336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11986
total energy-change (2. order) :-0.1160816E+00 (-0.9759627E-03)
number of electron 674.0000013 magnetization 1.0855400
augmentation part 200.1392374 magnetization 1.1906475
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.634198 electrons x Angstroem
Tr[quadrupol] -14437.260345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011767 eV
added-field ion interaction -41.295796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15597E+00 rms(broyden)= 0.15596E+00
rms(prec ) = 0.17908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
22.2559 2.5408 2.5408 2.0633 2.0633 1.4252 1.4252 1.3396 1.3396 1.2623
0.9428 0.9428 0.7039 0.7039 0.6819 0.6819 0.6078 0.4678 0.4678 0.3629
0.3629 0.3689 0.3689 0.1288 0.3172 0.3030 0.2574 0.2574 0.2296 0.2415
0.2415 0.1933 0.1871 0.1719 0.1652 0.1644 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.34470818
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403247.74773079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39063111
PAW double counting = 61929.53312480 -60307.98900089
entropy T*S EENTRO = 0.00237654
eigenvalues EBANDS = -2283.05915615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99493403 eV
energy without entropy = -415.99731057 energy(sigma->0) = -415.99572621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11502
total energy-change (2. order) :-0.1260720E+00 (-0.6886954E-03)
number of electron 674.0000013 magnetization 1.2618363
augmentation part 200.1533893 magnetization 1.2863916
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.593725 electrons x Angstroem
Tr[quadrupol] -14436.500246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010313 eV
added-field ion interaction -38.660399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11973E+00 rms(broyden)= 0.11972E+00
rms(prec ) = 0.13209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
22.2815 2.5675 2.5675 2.0662 2.0662 1.4345 1.4345 1.3943 1.3943 1.3020
0.9376 0.9376 0.7038 0.7038 0.6897 0.6897 0.6096 0.4652 0.4652 0.3629
0.3629 0.3675 0.3675 0.1288 0.3139 0.3139 0.2680 0.2680 0.2544 0.2452
0.2296 0.1871 0.1933 0.2132 0.1718 0.1652 0.1650 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.98155907
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403227.56554680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18023858
PAW double counting = 61935.81174756 -60314.30826546
entropy T*S EENTRO = 0.00193553
eigenvalues EBANDS = -2305.75278767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12100603 eV
energy without entropy = -416.12294156 energy(sigma->0) = -416.12165121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) :-0.7122529E-01 (-0.3372601E-03)
number of electron 674.0000013 magnetization 1.4498311
augmentation part 200.1615540 magnetization 1.4145926
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.558609 electrons x Angstroem
Tr[quadrupol] -14435.958324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009129 eV
added-field ion interaction -36.373804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97415E-01 rms(broyden)= 0.97414E-01
rms(prec ) = 0.10608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
22.2724 2.6393 2.6393 2.0716 2.0716 1.4323 1.4323 1.4828 1.4828 1.4320
0.9125 0.9125 0.7038 0.7038 0.7219 0.7219 0.5593 0.5593 0.5118 0.5118
0.3629 0.3629 0.3796 0.3796 0.3144 0.2975 0.1288 0.2729 0.2544 0.2296
0.2467 0.2414 0.1933 0.1871 0.1769 0.1718 0.1652 0.1642 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.26933773
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403213.30731790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06037065
PAW double counting = 61940.43465234 -60318.95183254
entropy T*S EENTRO = 0.00145657
eigenvalues EBANDS = -2322.22901134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19223132 eV
energy without entropy = -416.19368790 energy(sigma->0) = -416.19271685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.6403025E-01 (-0.4693099E-03)
number of electron 674.0000013 magnetization 1.3070791
augmentation part 200.1716486 magnetization 1.1993705
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.509523 electrons x Angstroem
Tr[quadrupol] -14435.337796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007595 eV
added-field ion interaction -31.657372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79735E-01 rms(broyden)= 0.79734E-01
rms(prec ) = 0.87159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
22.4361 2.8583 2.8583 2.0999 2.0999 1.7555 1.7555 1.5983 1.3782 1.3782
0.8930 0.8930 0.7039 0.7039 0.8138 0.8138 0.6375 0.6375 0.5321 0.3629
0.3629 0.4360 0.4360 0.3753 0.1288 0.3223 0.3223 0.3040 0.2678 0.2549
0.2296 0.2447 0.2388 0.1933 0.1871 0.1409 0.1720 0.1652 0.1642 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.98730419
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403195.06704121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94061592
PAW double counting = 61946.10784821 -60324.65081595
entropy T*S EENTRO = 0.00131403
eigenvalues EBANDS = -2345.10559993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25626157 eV
energy without entropy = -416.25757560 energy(sigma->0) = -416.25669958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12711
total energy-change (2. order) :-0.9365107E-01 (-0.1011309E-02)
number of electron 674.0000013 magnetization 0.9296916
augmentation part 200.2000486 magnetization 0.7877142
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.414570 electrons x Angstroem
Tr[quadrupol] -14434.113341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005028 eV
added-field ion interaction -24.520886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65126E-01 rms(broyden)= 0.65123E-01
rms(prec ) = 0.78842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
22.6202 3.1877 3.1877 2.1173 2.1173 1.8831 1.7872 1.7872 1.3742 1.3742
0.8840 0.8840 0.7039 0.7039 0.8127 0.8127 0.6852 0.6852 0.6556 0.4761
0.4761 0.3629 0.3629 0.3759 0.3759 0.1288 0.3132 0.3132 0.2875 0.2726
0.2540 0.2445 0.2296 0.2363 0.1933 0.1871 0.1409 0.1720 0.1652 0.1639
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.12635676
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403160.92353748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74062303
PAW double counting = 61951.50096038 -60330.10241824
entropy T*S EENTRO = 0.00124966
eigenvalues EBANDS = -2386.22325992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34991264 eV
energy without entropy = -416.35116231 energy(sigma->0) = -416.35032920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11920
total energy-change (2. order) :-0.5767795E-01 (-0.5343765E-03)
number of electron 674.0000013 magnetization 0.6301618
augmentation part 200.2153710 magnetization 0.5357121
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.365447 electrons x Angstroem
Tr[quadrupol] -14433.252524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003907 eV
added-field ion interaction -19.434639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48166E-01 rms(broyden)= 0.48164E-01
rms(prec ) = 0.54419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
22.6522 3.5388 3.5388 2.1196 2.1196 1.9355 1.8757 1.8757 1.3777 1.3777
0.7039 0.7039 0.8695 0.8695 0.7621 0.7621 0.8123 0.8123 0.7661 0.3629
0.3629 0.4689 0.4689 0.4625 0.3729 0.3729 0.1288 0.3070 0.3014 0.2898
0.2681 0.2540 0.2442 0.2296 0.2369 0.1933 0.1871 0.1409 0.1720 0.1639
0.1652 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.21372469
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403136.40374427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60197775
PAW double counting = 61956.83324336 -60335.49167683
entropy T*S EENTRO = 0.00083579
eigenvalues EBANDS = -2415.69206424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40759059 eV
energy without entropy = -416.40842638 energy(sigma->0) = -416.40786919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12476
total energy-change (2. order) :-0.9407740E-01 (-0.9159519E-03)
number of electron 674.0000013 magnetization 0.4884596
augmentation part 200.2227557 magnetization 0.4367062
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.317924 electrons x Angstroem
Tr[quadrupol] -14432.220826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002957 eV
added-field ion interaction -15.010262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41282E-01 rms(broyden)= 0.41280E-01
rms(prec ) = 0.43799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
22.7281 5.7800 2.7754 2.1186 2.1186 2.1237 2.1237 1.4104 1.4104 1.3803
1.3803 0.8917 0.8917 0.7039 0.7039 0.7845 0.7845 0.7098 0.7098 0.6292
0.4729 0.4729 0.3629 0.3629 0.4011 0.4011 0.1288 0.3283 0.2995 0.2995
0.2929 0.2560 0.2560 0.2296 0.2436 0.2373 0.1933 0.1871 0.1409 0.1720
0.1639 0.1652 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.63905154
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403109.90057455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42991722
PAW double counting = 61971.40669105 -60350.16462124
entropy T*S EENTRO = 0.00023861
eigenvalues EBANDS = -2446.44248378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50166799 eV
energy without entropy = -416.50190660 energy(sigma->0) = -416.50174753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12001
total energy-change (2. order) :-0.5832763E-01 (-0.6494428E-03)
number of electron 674.0000013 magnetization 0.2867174
augmentation part 200.2304421 magnetization 0.2469356
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.270906 electrons x Angstroem
Tr[quadrupol] -14431.324249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002147 eV
added-field ion interaction -11.173811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46089E-01 rms(broyden)= 0.46088E-01
rms(prec ) = 0.50855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
22.9250 7.0225 2.7388 2.1182 2.1182 2.2163 2.2163 1.4268 1.4268 1.4329
1.4329 0.8981 0.8981 0.7039 0.7039 0.8361 0.8361 0.6762 0.6762 0.6495
0.5411 0.4699 0.4699 0.3629 0.3629 0.3640 0.3640 0.1288 0.3182 0.3182
0.3012 0.2639 0.2639 0.2537 0.2443 0.2296 0.2361 0.1933 0.1871 0.1409
0.1720 0.1652 0.1639 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.47631239
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403087.89613077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32040717
PAW double counting = 61983.88442951 -60362.73257530
entropy T*S EENTRO = 0.00012811
eigenvalues EBANDS = -2472.14267989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55999562 eV
energy without entropy = -416.56012373 energy(sigma->0) = -416.56003832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.4107276E-01 (-0.3656768E-03)
number of electron 674.0000013 magnetization -0.5189711
augmentation part 200.2354580 magnetization -0.5295501
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.249803 electrons x Angstroem
Tr[quadrupol] -14430.925763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001826 eV
added-field ion interaction -8.067454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44566E-01 rms(broyden)= 0.44566E-01
rms(prec ) = 0.48993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
23.7242 4.7491 2.9654 2.0879 2.0879 1.5731 1.5731 1.4809 1.4809 1.0831
1.0831 0.9021 0.9021 0.5959 0.5959 0.6971 0.6174 0.6174 0.4551 0.4551
0.4346 0.1102 0.3582 0.3452 0.3452 0.3014 0.3014 0.2851 0.1672 0.1672
0.1724 0.1652 0.1663 0.1878 0.1935 0.2392 0.2392 0.2369 0.2569 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58299088
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403076.72436172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25776846
PAW double counting = 61986.16631313 -60365.04732535
entropy T*S EENTRO = 0.00018051
eigenvalues EBANDS = -2486.36674746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60106838 eV
energy without entropy = -416.60124889 energy(sigma->0) = -416.60112855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13170
total energy-change (2. order) :-0.4169859E-01 (-0.1018322E-02)
number of electron 674.0000013 magnetization -0.2686883
augmentation part 200.2285444 magnetization -0.1019781
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.315137 electrons x Angstroem
Tr[quadrupol] -14431.649353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002905 eV
added-field ion interaction -11.117689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40977E-01 rms(broyden)= 0.40975E-01
rms(prec ) = 0.42174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
23.6177 6.2963 3.0888 2.0841 2.0841 1.7213 1.7213 1.5017 1.5017 1.1018
1.1018 0.9050 0.9050 0.8869 0.5954 0.5954 0.5896 0.5896 0.4495 0.4495
0.4731 0.1115 0.3534 0.3534 0.3411 0.3411 0.3044 0.2867 0.2867 0.1700
0.1700 0.1652 0.1662 0.1723 0.1880 0.1936 0.2353 0.2353 0.2531 0.2370
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.53167641
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403095.16156311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27362886
PAW double counting = 61965.29349053 -60344.06688224
entropy T*S EENTRO = 0.00145662
eigenvalues EBANDS = -2465.04468719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64276697 eV
energy without entropy = -416.64422359 energy(sigma->0) = -416.64325251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12073
total energy-change (2. order) :-0.1069120E+00 (-0.5178869E-03)
number of electron 674.0000013 magnetization -0.0034317
augmentation part 200.2177341 magnetization 0.0943236
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.299268 electrons x Angstroem
Tr[quadrupol] -14430.626111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002620 eV
added-field ion interaction -20.379708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23011E-01 rms(broyden)= 0.23010E-01
rms(prec ) = 0.23682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
23.3243 7.9522 3.0930 2.1228 2.1228 1.9512 1.7990 1.7990 1.3396 1.3396
0.9886 0.9886 0.9060 0.9060 0.5927 0.5927 0.6075 0.6075 0.5174 0.4712
0.4712 0.1121 0.3920 0.3753 0.3495 0.3495 0.3187 0.3187 0.3066 0.1774
0.1774 0.1658 0.1652 0.1722 0.1884 0.1941 0.2731 0.2297 0.2297 0.2520
0.2368 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.26994276
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403087.91963237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17861288
PAW double counting = 61967.62757406 -60346.37411535
entropy T*S EENTRO = 0.00099562
eigenvalues EBANDS = -2463.06316968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74967892 eV
energy without entropy = -416.75067454 energy(sigma->0) = -416.75001080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11440
total energy-change (2. order) :-0.4803982E-01 (-0.2034190E-03)
number of electron 674.0000013 magnetization 0.0313068
augmentation part 200.2075093 magnetization 0.0629115
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.300680 electrons x Angstroem
Tr[quadrupol] -14430.284604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002645 eV
added-field ion interaction -24.064320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15775E-01 rms(broyden)= 0.15774E-01
rms(prec ) = 0.16829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
23.2366 9.0493 3.0893 2.1226 2.1226 2.1781 1.8371 1.8371 1.4354 1.4354
1.0105 1.0105 0.9031 0.9031 0.5932 0.5932 0.6214 0.6214 0.4921 0.4921
0.5100 0.3883 0.3883 0.1119 0.3494 0.3494 0.3358 0.3358 0.3006 0.3006
0.1657 0.1653 0.1722 0.1808 0.1808 0.1890 0.1963 0.2259 0.2259 0.2731
0.2519 0.2368 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.58530599
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403086.93864881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14421941
PAW double counting = 61968.99056949 -60347.71266760
entropy T*S EENTRO = 0.00064077
eigenvalues EBANDS = -2460.39725114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79771874 eV
energy without entropy = -416.79835951 energy(sigma->0) = -416.79793233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.3006909E-01 (-0.4926575E-04)
number of electron 674.0000013 magnetization -0.0365642
augmentation part 200.2045493 magnetization -0.0204490
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.307952 electrons x Angstroem
Tr[quadrupol] -14430.171325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002774 eV
added-field ion interaction -26.483913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13720E-01 rms(broyden)= 0.13720E-01
rms(prec ) = 0.14987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
23.2812 9.7373 3.0817 2.1153 2.1153 2.1358 1.8967 1.8967 1.5097 1.5097
1.0263 1.0263 0.8996 0.8996 0.6156 0.6156 0.6480 0.6480 0.5204 0.5204
0.5218 0.4316 0.4316 0.1120 0.3556 0.3556 0.3434 0.3434 0.3157 0.3011
0.3011 0.1775 0.1775 0.1658 0.1653 0.1724 0.1883 0.1943 0.2289 0.2289
0.2674 0.2518 0.2370 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.16558339
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403087.40505731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11531791
PAW double counting = 61967.64932917 -60346.35690206
entropy T*S EENTRO = 0.00054131
eigenvalues EBANDS = -2457.52671340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82778784 eV
energy without entropy = -416.82832914 energy(sigma->0) = -416.82796827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.2422867E-01 (-0.2684429E-04)
number of electron 674.0000013 magnetization -0.1441102
augmentation part 200.2069892 magnetization -0.1185133
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.314044 electrons x Angstroem
Tr[quadrupol] -14430.168318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002885 eV
added-field ion interaction -27.007888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12447E-01 rms(broyden)= 0.12447E-01
rms(prec ) = 0.13482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
19.8492 8.0870 2.5497 1.9625 1.9625 2.3430 1.8492 1.3785 1.3785 1.2370
0.7944 0.7944 0.7941 0.7941 0.5760 0.5760 0.6257 0.4873 0.4558 0.4558
0.4118 0.1145 0.3604 0.3604 0.3219 0.3219 0.1641 0.1641 0.1648 0.1661
0.1718 0.1930 0.2122 0.2122 0.2826 0.2720 0.2372 0.2423 0.2510 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.64149764
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403087.29889701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08645233
PAW double counting = 61965.64532931 -60344.35012971
entropy T*S EENTRO = 0.00055082
eigenvalues EBANDS = -2457.10693304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85201650 eV
energy without entropy = -416.85256732 energy(sigma->0) = -416.85220011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11235
total energy-change (2. order) :-0.2795205E-01 (-0.4479507E-04)
number of electron 674.0000013 magnetization -0.0565030
augmentation part 200.2125415 magnetization -0.0124931
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.322968 electrons x Angstroem
Tr[quadrupol] -14430.173894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003052 eV
added-field ion interaction -27.775352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11568E-01 rms(broyden)= 0.11568E-01
rms(prec ) = 0.12113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
19.7630 8.7585 1.9895 1.9895 2.5209 2.2563 2.2563 1.3462 1.3462 1.3269
0.8085 0.8085 0.8210 0.6701 0.6701 0.5637 0.5637 0.6021 0.4942 0.4621
0.4621 0.1107 0.3959 0.3569 0.3569 0.3192 0.3192 0.2816 0.1609 0.1609
0.1651 0.1671 0.1718 0.1928 0.2109 0.2706 0.2219 0.2388 0.2404 0.2510
0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.87386697
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403087.41640347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05520841
PAW double counting = 61963.15514173 -60341.86016236
entropy T*S EENTRO = 0.00072979
eigenvalues EBANDS = -2456.21846278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87996855 eV
energy without entropy = -416.88069834 energy(sigma->0) = -416.88021182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10673
total energy-change (2. order) :-0.1956811E-01 (-0.1924160E-04)
number of electron 674.0000013 magnetization 0.0029955
augmentation part 200.2120784 magnetization 0.0258154
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.324731 electrons x Angstroem
Tr[quadrupol] -14430.235728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003085 eV
added-field ion interaction -25.989211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80108E-02 rms(broyden)= 0.80106E-02
rms(prec ) = 0.89118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
19.5709 9.4216 2.5257 2.3721 2.3721 1.9699 1.9699 1.3848 1.3848 1.3494
0.8084 0.8084 0.8622 0.7497 0.7497 0.6768 0.5373 0.5373 0.5101 0.5101
0.4356 0.4356 0.3620 0.3620 0.3593 0.1151 0.3265 0.3115 0.1538 0.1613
0.1648 0.1669 0.1718 0.1932 0.2819 0.2106 0.2706 0.2203 0.2387 0.2405
0.2509 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.65997471
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403087.13905385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03910398
PAW double counting = 61963.67189741 -60342.37464554
entropy T*S EENTRO = 0.00071132
eigenvalues EBANDS = -2458.28763786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89953666 eV
energy without entropy = -416.90024798 energy(sigma->0) = -416.89977377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9723
total energy-change (2. order) :-0.1018867E-01 (-0.1336116E-04)
number of electron 674.0000013 magnetization 0.0119019
augmentation part 200.2116075 magnetization 0.0191153
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.328202 electrons x Angstroem
Tr[quadrupol] -14430.333992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003151 eV
added-field ion interaction -24.308576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63473E-02 rms(broyden)= 0.63472E-02
rms(prec ) = 0.77434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
19.4612 9.8545 2.4865 2.4865 2.4938 1.9552 1.9552 1.4178 1.4178 1.3931
1.0961 0.8121 0.8121 0.7835 0.7835 0.7559 0.4966 0.4966 0.6043 0.5173
0.4538 0.4538 0.4118 0.1173 0.3602 0.3602 0.3314 0.3216 0.1580 0.1580
0.1648 0.1665 0.1716 0.2984 0.1932 0.2806 0.2131 0.2163 0.2702 0.2509
0.2384 0.2411 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.34054324
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403087.62253304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03346317
PAW double counting = 61963.81513418 -60342.51444971
entropy T*S EENTRO = 0.00068451
eigenvalues EBANDS = -2459.49268084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90972533 eV
energy without entropy = -416.91040984 energy(sigma->0) = -416.90995350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8874
total energy-change (2. order) :-0.3823078E-02 (-0.7981346E-05)
number of electron 674.0000013 magnetization 0.0069135
augmentation part 200.2117962 magnetization 0.0094960
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.332481 electrons x Angstroem
Tr[quadrupol] -14430.469145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003234 eV
added-field ion interaction -22.641457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49212E-02 rms(broyden)= 0.49210E-02
rms(prec ) = 0.61111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
19.4843 9.9993 2.6238 2.6238 1.9600 1.9600 2.3966 1.6627 1.3580 1.3580
1.1873 0.8219 0.8219 0.8081 0.8081 0.7335 0.6567 0.5430 0.5430 0.5515
0.4845 0.4415 0.4415 0.3787 0.3597 0.3597 0.1223 0.1380 0.3215 0.3215
0.1644 0.1644 0.1670 0.1718 0.1931 0.2080 0.2885 0.2803 0.2695 0.2263
0.2512 0.2380 0.2425 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.00758027
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403088.62053476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03347930
PAW double counting = 61963.69006442 -60342.38839654
entropy T*S EENTRO = 0.00070424
eigenvalues EBANDS = -2460.16655849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91354841 eV
energy without entropy = -416.91425265 energy(sigma->0) = -416.91378316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7665
total energy-change (2. order) :-0.9354787E-03 (-0.3007964E-05)
number of electron 674.0000013 magnetization 0.0024960
augmentation part 200.2120881 magnetization 0.0048459
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.334989 electrons x Angstroem
Tr[quadrupol] -14430.553844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003283 eV
added-field ion interaction -21.812786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38632E-02 rms(broyden)= 0.38630E-02
rms(prec ) = 0.46856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
12.9612 6.5540 2.9146 2.5116 2.5116 1.9066 1.9066 1.6670 1.2524 1.2524
0.7787 0.7787 0.7898 0.7898 0.6119 0.5999 0.5448 0.5448 0.4727 0.4727
0.3663 0.3663 0.3712 0.1158 0.1158 0.3411 0.3098 0.3098 0.1738 0.1648
0.1648 0.1673 0.1984 0.2781 0.2693 0.2497 0.2468 0.2468 0.2340 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.83620245
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403089.40026732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03509182
PAW double counting = 61963.73408623 -60342.43271904
entropy T*S EENTRO = 0.00071158
eigenvalues EBANDS = -2460.21770276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91448389 eV
energy without entropy = -416.91519547 energy(sigma->0) = -416.91472108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6878
total energy-change (2. order) :-0.4608387E-03 (-0.1597005E-05)
number of electron 674.0000013 magnetization 0.0041856
augmentation part 200.2124243 magnetization 0.0066684
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.336695 electrons x Angstroem
Tr[quadrupol] -14430.582250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003316 eV
added-field ion interaction -21.923863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33490E-02 rms(broyden)= 0.33488E-02
rms(prec ) = 0.39812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
12.9725 7.2244 3.0141 2.5588 2.5588 1.9582 1.9582 1.6745 1.2388 1.2388
0.8220 0.8220 0.8706 0.8195 0.6141 0.6141 0.5666 0.5666 0.4906 0.4484
0.4484 0.1152 0.1152 0.3651 0.3651 0.3709 0.1740 0.1649 0.1653 0.1672
0.1983 0.3260 0.3048 0.3048 0.2751 0.2313 0.2603 0.2366 0.2472 0.2472
0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.72509128
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403089.98713510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03641520
PAW double counting = 61963.93412480 -60342.63400824
entropy T*S EENTRO = 0.00071573
eigenvalues EBANDS = -2459.52026156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91494473 eV
energy without entropy = -416.91566045 energy(sigma->0) = -416.91518330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6805
total energy-change (2. order) :-0.7850179E-03 (-0.1140632E-05)
number of electron 674.0000013 magnetization 0.0121803
augmentation part 200.2124440 magnetization 0.0136495
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.337746 electrons x Angstroem
Tr[quadrupol] -14430.590524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003337 eV
added-field ion interaction -21.992315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30981E-02 rms(broyden)= 0.30979E-02
rms(prec ) = 0.37425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
13.0806 7.6664 3.0887 2.5761 2.5761 1.9019 1.9019 1.6823 1.3283 1.3283
1.0326 0.8125 0.8125 0.8439 0.6778 0.5763 0.5763 0.6208 0.6063 0.4737
0.4737 0.1154 0.1154 0.3730 0.3650 0.3650 0.3376 0.3098 0.3098 0.1740
0.1648 0.1653 0.1672 0.1980 0.2752 0.2729 0.2302 0.2332 0.2522 0.2471
0.2471 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.65661881
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403090.21744281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03686130
PAW double counting = 61964.14775428 -60342.84785661
entropy T*S EENTRO = 0.00071328
eigenvalues EBANDS = -2459.22249116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91572975 eV
energy without entropy = -416.91644302 energy(sigma->0) = -416.91596751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7113
total energy-change (2. order) :-0.9148273E-03 (-0.1732810E-05)
number of electron 674.0000013 magnetization 0.0082978
augmentation part 200.2126764 magnetization 0.0074977
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.338202 electrons x Angstroem
Tr[quadrupol] -14430.590328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003346 eV
added-field ion interaction -22.022014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27502E-02 rms(broyden)= 0.27499E-02
rms(prec ) = 0.33365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
13.4080 7.3901 3.2944 2.5758 2.5758 1.8720 1.8720 1.6506 1.6506 1.2994
1.2994 0.8966 0.7938 0.7938 0.7785 0.6529 0.6055 0.5666 0.5666 0.4759
0.4759 0.4466 0.1102 0.3634 0.3634 0.3683 0.1290 0.3269 0.3073 0.3073
0.1743 0.1671 0.1650 0.1651 0.1983 0.2065 0.2744 0.2308 0.2626 0.2505
0.2471 0.2471 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.62691098
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403090.26623234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03743374
PAW double counting = 61964.36754136 -60343.06751858
entropy T*S EENTRO = 0.00071270
eigenvalues EBANDS = -2459.14560560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91664457 eV
energy without entropy = -416.91735727 energy(sigma->0) = -416.91688214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6351
total energy-change (2. order) :-0.5258533E-03 (-0.8873097E-06)
number of electron 674.0000013 magnetization 0.0072312
augmentation part 200.2130336 magnetization 0.0065131
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.338670 electrons x Angstroem
Tr[quadrupol] -14430.492128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003355 eV
added-field ion interaction -24.073391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24267E-02 rms(broyden)= 0.24264E-02
rms(prec ) = 0.29563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
13.5802 7.1072 4.0510 2.5737 2.5737 1.8362 1.8362 2.1964 1.8414 1.2414
1.2414 1.0503 0.7996 0.7996 0.7875 0.7173 0.6108 0.6001 0.5290 0.5290
0.4811 0.4811 0.1042 0.1309 0.3851 0.3658 0.3658 0.3583 0.1741 0.1650
0.1651 0.1674 0.1947 0.1989 0.3144 0.3039 0.3039 0.2745 0.2311 0.2570
0.2504 0.2473 0.2473 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.57552468
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403090.32741970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03780822
PAW double counting = 61964.46987155 -60343.17041092
entropy T*S EENTRO = 0.00071900
eigenvalues EBANDS = -2457.03337641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91717043 eV
energy without entropy = -416.91788942 energy(sigma->0) = -416.91741009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5827
total energy-change (2. order) :-0.3209398E-03 (-0.6450343E-06)
number of electron 674.0000013 magnetization 0.0078887
augmentation part 200.2133472 magnetization 0.0070572
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.339104 electrons x Angstroem
Tr[quadrupol] -14430.240484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003364 eV
added-field ion interaction -29.162998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21350E-02 rms(broyden)= 0.21347E-02
rms(prec ) = 0.26039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
11.4262 5.1331 5.1331 2.3443 2.3443 1.8241 1.7453 1.7453 1.3673 1.3673
0.9349 0.9349 0.7157 0.7157 0.7562 0.6797 0.6045 0.5551 0.5551 0.0894
0.4156 0.1338 0.3788 0.3636 0.1645 0.1672 0.1710 0.1743 0.1926 0.3379
0.3153 0.3153 0.2953 0.2953 0.2738 0.2313 0.2506 0.2469 0.2469 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.48590917
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403090.38132225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03851822
PAW double counting = 61964.56075950 -60343.26165755
entropy T*S EENTRO = 0.00071896
eigenvalues EBANDS = -2451.89053057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91749137 eV
energy without entropy = -416.91821032 energy(sigma->0) = -416.91773102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6108
total energy-change (2. order) :-0.1006444E-03 (-0.4662054E-06)
number of electron 674.0000013 magnetization 0.0071282
augmentation part 200.2134016 magnetization 0.0061021
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.337941 electrons x Angstroem
Tr[quadrupol] -14431.016848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003341 eV
added-field ion interaction -13.938721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21905E-02 rms(broyden)= 0.21902E-02
rms(prec ) = 0.26904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
11.7376 5.1955 5.1955 2.7844 2.1559 2.1559 1.3839 1.3839 1.7572 1.7572
1.1202 0.7072 0.7072 0.8824 0.8436 0.6795 0.6107 0.5712 0.5712 0.0591
0.5102 0.1337 0.4016 0.1643 0.1672 0.1707 0.1737 0.1864 0.3633 0.3577
0.3255 0.3166 0.3166 0.2928 0.2928 0.2708 0.2316 0.2468 0.2468 0.2502
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.71020905
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403090.55165000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03966415
PAW double counting = 61964.64858186 -60343.34954107
entropy T*S EENTRO = 0.00073047
eigenvalues EBANDS = -2466.94569964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91759201 eV
energy without entropy = -416.91832248 energy(sigma->0) = -416.91783550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4900
total energy-change (2. order) :-0.3030985E-03 (-0.2748852E-06)
number of electron 674.0000013 magnetization 0.0057024
augmentation part 200.2135912 magnetization 0.0047659
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.337216 electrons x Angstroem
Tr[quadrupol] -14431.311968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003327 eV
added-field ion interaction -7.872111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17848E-02 rms(broyden)= 0.17845E-02
rms(prec ) = 0.21271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
11.9140 5.6522 5.6522 3.0670 2.2159 2.2159 1.3707 1.3707 1.6623 1.6623
1.4408 0.7479 0.7479 0.8805 0.8805 0.6839 0.6015 0.6015 0.6105 0.0597
0.5132 0.4164 0.1349 0.1639 0.1664 0.1708 0.1736 0.1800 0.3679 0.3620
0.3371 0.3371 0.3132 0.3132 0.2906 0.2906 0.2716 0.2325 0.2467 0.2467
0.2503 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.77683296
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403090.28007423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03953736
PAW double counting = 61964.65465738 -60343.35540569
entropy T*S EENTRO = 0.00072912
eigenvalues EBANDS = -2473.28428516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91789511 eV
energy without entropy = -416.91862423 energy(sigma->0) = -416.91813815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5646
total energy-change (2. order) :-0.1944312E-03 (-0.3362927E-06)
number of electron 674.0000013 magnetization 0.0042996
augmentation part 200.2137731 magnetization 0.0034489
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.337249 electrons x Angstroem
Tr[quadrupol] -14431.405626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003327 eV
added-field ion interaction -5.860434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15705E-02 rms(broyden)= 0.15701E-02
rms(prec ) = 0.19734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
12.2323 6.1655 6.1655 3.0706 2.2303 2.2303 1.3657 1.3657 1.7861 1.5798
1.5798 0.8916 0.8916 0.7280 0.7280 0.6781 0.6418 0.6418 0.0202 0.6108
0.5300 0.5300 0.4168 0.1459 0.3691 0.3691 0.1649 0.1676 0.1709 0.1737
0.1816 0.3395 0.3165 0.3072 0.3072 0.2990 0.2819 0.2694 0.2290 0.2468
0.2468 0.2497 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.78850989
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403090.06782751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03970530
PAW double counting = 61964.63385436 -60343.33434942
entropy T*S EENTRO = 0.00072322
eigenvalues EBANDS = -2475.50881853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91808954 eV
energy without entropy = -416.91881276 energy(sigma->0) = -416.91833061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4188
total energy-change (2. order) :-0.8129299E-04 (-0.1587485E-06)
number of electron 674.0000013 magnetization 0.0019097
augmentation part 200.2139151 magnetization 0.0011789
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.337298 electrons x Angstroem
Tr[quadrupol] -14431.402512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003328 eV
added-field ion interaction -5.861295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15262E-02 rms(broyden)= 0.15259E-02
rms(prec ) = 0.19918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
12.5124 6.6269 6.6269 3.0679 2.2551 2.2551 1.3876 1.3876 1.8640 1.5551
1.5551 0.7233 0.7233 0.9016 0.9016 0.0139 0.6937 0.6937 0.6800 0.6111
0.5532 0.5532 0.4263 0.3826 0.3682 0.1574 0.1574 0.1656 0.1689 0.1800
0.1737 0.3485 0.3009 0.3009 0.3159 0.3159 0.2174 0.2829 0.2273 0.2694
0.2631 0.2506 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.78764734
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403089.97173716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03991746
PAW double counting = 61964.64810472 -60343.34872015
entropy T*S EENTRO = 0.00072215
eigenvalues EBANDS = -2475.60421835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91817083 eV
energy without entropy = -416.91889298 energy(sigma->0) = -416.91841155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3874
total energy-change (2. order) :-0.2176422E-04 (-0.1066094E-06)
number of electron 674.0000013 magnetization 0.0045975
augmentation part 200.2140249 magnetization 0.0042973
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.337236 electrons x Angstroem
Tr[quadrupol] -14431.350093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003327 eV
added-field ion interaction -6.866398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13836E-02 rms(broyden)= 0.13832E-02
rms(prec ) = 0.17915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
11.1825 8.2470 4.9022 2.8598 2.0561 2.0561 1.7942 1.6248 1.6248 0.9258
0.8791 0.8791 0.7867 0.7867 0.7273 0.6243 0.5902 0.5902 0.0205 0.4720
0.4720 0.3844 0.3606 0.3606 0.3393 0.1698 0.1698 0.1657 0.1690 0.1740
0.1812 0.3131 0.2154 0.2996 0.2789 0.2717 0.2558 0.2464 0.2464 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.78254561
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403089.91585051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04002734
PAW double counting = 61964.65428992 -60343.35507318
entropy T*S EENTRO = 0.00072307
eigenvalues EBANDS = -2474.65496801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91819260 eV
energy without entropy = -416.91891567 energy(sigma->0) = -416.91843362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3710
total energy-change (2. order) :-0.6204064E-05 (-0.9057673E-07)
number of electron 674.0000013 magnetization 0.0045975
augmentation part 200.2140249 magnetization 0.0042973
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.337065 electrons x Angstroem
Tr[quadrupol] -14431.297943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003324 eV
added-field ion interaction -7.868579 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.78036766
Ewald energy TEWEN = 353122.57947985
-Hartree energ DENC = -403089.87875008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04045366
PAW double counting = 61964.73467725 -60343.43566369
entropy T*S EENTRO = 0.00072450
eigenvalues EBANDS = -2473.69012128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91819880 eV
energy without entropy = -416.91892330 energy(sigma->0) = -416.91844030
--------------------------------------------------------------------------------------------------------
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 -73.7306 2 -73.7246 3 -73.7347 4 -73.7206 5 -73.7299
6 -73.7159 7 -73.7285 8 -73.7222 9 -73.7277 10 -73.7258
11 -73.7303 12 -73.7294 13 -73.7232 14 -73.7219 15 -73.7277
16 -73.7213 17 -74.2533 18 -74.2476 19 -74.2508 20 -74.2442
21 -74.2417 22 -74.2480 23 -74.2393 24 -74.2492 25 -74.2500
26 -74.2484 27 -74.2425 28 -74.2480 29 -74.2507 30 -74.2570
31 -74.2384 32 -74.2610 33 -74.2898 34 -74.2453 35 -74.2822
36 -74.2611 37 -74.2417 38 -74.2529 39 -74.2465 40 -74.2583
41 -74.2453 42 -74.2528 43 -74.2469 44 -74.2409 45 -74.2319
46 -74.2517 47 -74.2716 48 -74.2414 49 -73.9029 50 -73.7117
51 -73.7915 52 -73.7140 53 -73.7572 54 -73.7455 55 -73.7459
56 -73.7593 57 -73.7277 58 -73.7400 59 -73.7519 60 -73.7319
61 -73.7697 62 -73.6953 63 -73.7600 64 -73.7633 65 -41.0491
66 -41.1543 67 -39.8767 68 -40.1438 69 -77.5956 70 -76.4217
71 -76.9084 72 -77.1282 73 -95.2007
E-fermi : -0.0815 XC(G=0): -5.1465 alpha+bet : -5.3955
Fermi energy: -0.0815100203
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0213 1.00000
2 -22.2359 1.00000
3 -21.5395 1.00000
4 -20.9278 1.00000
5 -10.8533 1.00000
6 -10.1180 1.00000
7 -9.6856 1.00000
8 -8.9562 1.00000
9 -8.3284 1.00000
10 -7.8785 1.00000
11 -7.8512 1.00000
12 -7.8467 1.00000
13 -7.8404 1.00000
14 -7.8388 1.00000
15 -7.8377 1.00000
16 -7.7439 1.00000
17 -7.2162 1.00000
18 -7.1573 1.00000
19 -7.1117 1.00000
20 -7.1037 1.00000
21 -6.9207 1.00000
22 -6.9176 1.00000
23 -6.9128 1.00000
24 -6.7902 1.00000
25 -6.7733 1.00000
26 -6.7712 1.00000
27 -6.7696 1.00000
28 -6.7619 1.00000
29 -6.7588 1.00000
30 -6.7510 1.00000
31 -6.7500 1.00000
32 -6.7450 1.00000
33 -6.6050 1.00000
34 -6.3104 1.00000
35 -6.3086 1.00000
36 -6.3053 1.00000
37 -6.0238 1.00000
38 -6.0185 1.00000
39 -6.0098 1.00000
40 -6.0084 1.00000
41 -6.0066 1.00000
42 -6.0062 1.00000
43 -6.0014 1.00000
44 -5.9989 1.00000
45 -5.9987 1.00000
46 -5.9971 1.00000
47 -5.9963 1.00000
48 -5.9944 1.00000
49 -5.9922 1.00000
50 -5.9910 1.00000
51 -5.9896 1.00000
52 -5.9058 1.00000
53 -5.9023 1.00000
54 -5.8971 1.00000
55 -5.8509 1.00000
56 -5.8445 1.00000
57 -5.8401 1.00000
58 -5.8392 1.00000
59 -5.8350 1.00000
60 -5.8335 1.00000
61 -5.6764 1.00000
62 -5.6667 1.00000
63 -5.6473 1.00000
64 -5.6432 1.00000
65 -5.6408 1.00000
66 -5.6393 1.00000
67 -5.5243 1.00000
68 -5.5228 1.00000
69 -5.5197 1.00000
70 -5.5178 1.00000
71 -5.5158 1.00000
72 -5.5129 1.00000
73 -5.2717 1.00000
74 -5.1877 1.00000
75 -5.1727 1.00000
76 -5.1704 1.00000
77 -5.1685 1.00000
78 -5.1661 1.00000
79 -5.1520 1.00000
80 -5.0991 1.00000
81 -5.0776 1.00000
82 -5.0714 1.00000
83 -5.0398 1.00000
84 -5.0107 1.00000
85 -5.0088 1.00000
86 -5.0029 1.00000
87 -4.9998 1.00000
88 -4.9750 1.00000
89 -4.9707 1.00000
90 -4.9669 1.00000
91 -4.9657 1.00000
92 -4.9642 1.00000
93 -4.9636 1.00000
94 -4.9455 1.00000
95 -4.7677 1.00000
96 -4.5769 1.00000
97 -4.5596 1.00000
98 -4.5571 1.00000
99 -4.5531 1.00000
100 -4.5496 1.00000
101 -4.5348 1.00000
102 -4.5120 1.00000
103 -4.5059 1.00000
104 -4.5041 1.00000
105 -4.5017 1.00000
106 -4.4979 1.00000
107 -4.4948 1.00000
108 -4.4941 1.00000
109 -4.4900 1.00000
110 -4.4890 1.00000
111 -4.4864 1.00000
112 -4.4810 1.00000
113 -4.4354 1.00000
114 -4.3828 1.00000
115 -4.3644 1.00000
116 -4.3634 1.00000
117 -4.3602 1.00000
118 -4.3575 1.00000
119 -4.3501 1.00000
120 -4.3132 1.00000
121 -4.1238 1.00000
122 -4.0850 1.00000
123 -4.0752 1.00000
124 -4.0684 1.00000
125 -4.0661 1.00000
126 -4.0626 1.00000
127 -4.0615 1.00000
128 -4.0584 1.00000
129 -4.0340 1.00000
130 -3.9881 1.00000
131 -3.9866 1.00000
132 -3.9783 1.00000
133 -3.9411 1.00000
134 -3.9229 1.00000
135 -3.9165 1.00000
136 -3.9129 1.00000
137 -3.9097 1.00000
138 -3.9072 1.00000
139 -3.9044 1.00000
140 -3.8475 1.00000
141 -3.7941 1.00000
142 -3.7738 1.00000
143 -3.7672 1.00000
144 -3.7620 1.00000
145 -3.7601 1.00000
146 -3.7583 1.00000
147 -3.7491 1.00000
148 -3.7474 1.00000
149 -3.7450 1.00000
150 -3.6393 1.00000
151 -3.6364 1.00000
152 -3.6300 1.00000
153 -3.5391 1.00000
154 -3.5338 1.00000
155 -3.5325 1.00000
156 -3.5274 1.00000
157 -3.5231 1.00000
158 -3.5145 1.00000
159 -3.4459 1.00000
160 -3.4400 1.00000
161 -3.4372 1.00000
162 -3.2855 1.00000
163 -3.2831 1.00000
164 -3.2822 1.00000
165 -3.2780 1.00000
166 -3.2764 1.00000
167 -3.2664 1.00000
168 -3.1890 1.00000
169 -3.1856 1.00000
170 -3.1817 1.00000
171 -3.1787 1.00000
172 -3.1680 1.00000
173 -3.1642 1.00000
174 -3.1509 1.00000
175 -3.1455 1.00000
176 -3.1173 1.00000
177 -3.1121 1.00000
178 -3.0976 1.00000
179 -3.0898 1.00000
180 -3.0849 1.00000
181 -3.0837 1.00000
182 -3.0814 1.00000
183 -3.0808 1.00000
184 -3.0779 1.00000
185 -3.0763 1.00000
186 -3.0752 1.00000
187 -3.0714 1.00000
188 -3.0696 1.00000
189 -3.0685 1.00000
190 -3.0652 1.00000
191 -3.0645 1.00000
192 -3.0614 1.00000
193 -3.0608 1.00000
194 -3.0535 1.00000
195 -3.0180 1.00000
196 -2.9536 1.00000
197 -2.9459 1.00000
198 -2.9456 1.00000
199 -2.9399 1.00000
200 -2.9364 1.00000
201 -2.9272 1.00000
202 -2.9046 1.00000
203 -2.8973 1.00000
204 -2.8926 1.00000
205 -2.8788 1.00000
206 -2.8688 1.00000
207 -2.8672 1.00000
208 -2.8130 1.00000
209 -2.7972 1.00000
210 -2.7894 1.00000
211 -2.7869 1.00000
212 -2.7740 1.00000
213 -2.7640 1.00000
214 -2.7571 1.00000
215 -2.7546 1.00000
216 -2.7453 1.00000
217 -2.6081 1.00000
218 -2.4908 1.00000
219 -2.3810 1.00000
220 -2.3781 1.00000
221 -2.3766 1.00000
222 -2.3717 1.00000
223 -2.3671 1.00000
224 -2.3631 1.00000
225 -2.3142 1.00000
226 -2.3094 1.00000
227 -2.3079 1.00000
228 -2.3068 1.00000
229 -2.3010 1.00000
230 -2.2978 1.00000
231 -2.2546 1.00000
232 -2.2491 1.00000
233 -2.2468 1.00000
234 -2.1913 1.00000
235 -2.1739 1.00000
236 -2.1685 1.00000
237 -2.1094 1.00000
238 -2.1083 1.00000
239 -2.1030 1.00000
240 -2.0956 1.00000
241 -2.0943 1.00000
242 -2.0871 1.00000
243 -2.0216 1.00000
244 -2.0164 1.00000
245 -2.0151 1.00000
246 -2.0105 1.00000
247 -1.9605 1.00000
248 -1.8979 1.00000
249 -1.7383 1.00000
250 -1.7267 1.00000
251 -1.7217 1.00000
252 -1.7096 1.00000
253 -1.7073 1.00000
254 -1.7038 1.00000
255 -1.6696 1.00000
256 -1.6560 1.00000
257 -1.6477 1.00000
258 -1.6348 1.00000
259 -1.6318 1.00000
260 -1.6281 1.00000
261 -1.6266 1.00000
262 -1.6180 1.00000
263 -1.5987 1.00000
264 -1.5967 1.00000
265 -1.5950 1.00000
266 -1.5917 1.00000
267 -1.5901 1.00000
268 -1.5755 1.00000
269 -1.4302 1.00000
270 -1.4269 1.00000
271 -1.4220 1.00000
272 -1.4119 1.00000
273 -1.4096 1.00000
274 -1.4048 1.00000
275 -1.3729 1.00000
276 -1.3616 1.00000
277 -1.3584 1.00000
278 -1.3523 1.00000
279 -1.3396 1.00000
280 -1.3158 1.00000
281 -1.3049 1.00000
282 -1.3006 1.00000
283 -1.2981 1.00000
284 -1.2939 1.00000
285 -1.2730 1.00000
286 -1.2667 1.00000
287 -1.2063 1.00000
288 -1.1574 1.00000
289 -1.1464 1.00000
290 -1.1416 1.00000
291 -1.1362 1.00000
292 -1.1346 1.00000
293 -1.1314 1.00000
294 -1.1181 1.00000
295 -1.0317 1.00000
296 -1.0258 1.00000
297 -1.0247 1.00000
298 -0.8522 1.00000
299 -0.8472 1.00000
300 -0.7958 1.00000
301 -0.6328 1.00000
302 -0.6248 1.00000
303 -0.6200 1.00000
304 -0.6139 1.00000
305 -0.6130 1.00000
306 -0.6116 1.00000
307 -0.5559 1.00000
308 -0.5532 1.00000
309 -0.4935 1.00000
310 -0.4318 1.00000
311 -0.4181 1.00000
312 -0.4167 1.00000
313 -0.4125 1.00000
314 -0.3761 1.00000
315 -0.3666 1.00000
316 -0.3010 1.00000
317 -0.2842 1.00000
318 -0.2578 1.00000
319 -0.2142 1.00056
320 -0.2124 1.00067
321 -0.2104 1.00081
322 -0.1071 0.87652
323 -0.0985 0.77029
324 -0.0496 0.06364
325 -0.0471 0.04465
326 -0.0465 0.04023
327 -0.0454 0.03238
328 -0.0420 0.01243
329 -0.0396 0.00072
330 -0.0372 -0.00897
331 -0.0359 -0.01331
332 -0.0306 -0.02688
333 -0.0290 -0.02964
334 -0.0243 -0.03437
335 -0.0155 -0.03424
336 0.0171 -0.00873
337 0.0184 -0.00805
338 0.0211 -0.00674
339 0.1529 -0.00000
340 0.1743 -0.00000
341 0.1838 -0.00000
342 0.1878 -0.00000
343 0.1978 -0.00000
344 0.1997 -0.00000
345 0.2001 -0.00000
346 0.2122 -0.00000
347 0.2166 -0.00000
348 0.2169 -0.00000
349 0.2215 -0.00000
350 0.2221 -0.00000
351 0.2253 -0.00000
352 0.2707 -0.00000
353 0.3231 -0.00000
354 0.4926 -0.00000
355 0.4964 -0.00000
356 0.5037 -0.00000
357 0.5334 -0.00000
358 0.5339 -0.00000
359 0.5350 -0.00000
360 0.5933 -0.00000
361 0.6474 -0.00000
362 0.8596 -0.00000
363 0.8645 -0.00000
364 0.9078 -0.00000
365 1.9822 0.00000
366 1.9845 0.00000
367 1.9859 0.00000
368 1.9872 0.00000
369 1.9880 0.00000
370 1.9893 0.00000
371 2.2341 0.00000
372 2.2662 0.00000
373 2.2762 0.00000
374 2.2964 0.00000
375 2.3044 0.00000
376 2.3212 0.00000
377 2.3242 0.00000
378 2.3318 0.00000
379 2.4446 0.00000
380 2.5080 0.00000
381 2.5168 0.00000
382 2.5218 0.00000
383 2.5252 0.00000
384 2.5469 0.00000
385 2.5813 0.00000
386 2.6513 0.00000
387 2.6627 0.00000
388 2.6692 0.00000
389 2.9932 0.00000
390 2.9990 0.00000
391 3.0120 0.00000
392 3.5952 0.00000
393 3.6132 0.00000
394 3.6245 0.00000
395 3.6400 0.00000
396 3.6802 0.00000
397 3.7131 0.00000
398 4.3228 0.00000
399 4.4492 0.00000
400 4.4801 0.00000
401 4.5748 0.00000
402 4.6049 0.00000
403 4.6472 0.00000
404 4.7570 0.00000
405 4.9374 0.00000
406 5.1790 0.00000
407 5.3746 0.00000
408 5.4090 0.00000
409 5.4688 0.00000
410 5.4919 0.00000
411 5.5029 0.00000
412 5.5050 0.00000
413 5.5666 0.00000
414 5.5846 0.00000
415 5.8106 0.00000
416 5.8256 0.00000
417 5.9225 0.00000
418 5.9587 0.00000
419 5.9845 0.00000
420 6.0130 0.00000
421 6.0649 0.00000
422 6.0821 0.00000
423 6.1318 0.00000
424 6.2584 0.00000
425 6.3610 0.00000
426 6.4174 0.00000
427 6.4601 0.00000
428 6.5125 0.00000
429 6.5382 0.00000
430 6.5993 0.00000
431 6.6283 0.00000
432 6.6997 0.00000
433 6.7642 0.00000
434 6.7794 0.00000
435 6.7891 0.00000
436 6.9200 0.00000
437 6.9619 0.00000
438 7.1132 0.00000
439 7.1752 0.00000
440 7.2003 0.00000
441 7.2426 0.00000
442 7.2649 0.00000
443 7.2915 0.00000
444 7.3036 0.00000
445 7.3231 0.00000
446 7.3775 0.00000
447 7.4981 0.00000
448 10.5484 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -24.0212 1.00000
2 -22.2358 1.00000
3 -21.5394 1.00000
4 -20.9277 1.00000
5 -10.8532 1.00000
6 -10.1179 1.00000
7 -9.4421 1.00000
8 -8.9565 1.00000
9 -8.7621 1.00000
10 -8.1570 1.00000
11 -8.1485 1.00000
12 -8.0901 1.00000
13 -7.7663 1.00000
14 -7.4400 1.00000
15 -7.2618 1.00000
16 -7.2603 1.00000
17 -7.1335 1.00000
18 -7.1120 1.00000
19 -7.1019 1.00000
20 -6.9754 1.00000
21 -6.9277 1.00000
22 -6.9249 1.00000
23 -6.9203 1.00000
24 -6.9121 1.00000
25 -6.7556 1.00000
26 -6.7461 1.00000
27 -6.6911 1.00000
28 -6.6364 1.00000
29 -6.5863 1.00000
30 -6.5841 1.00000
31 -6.5459 1.00000
32 -6.5212 1.00000
33 -6.5138 1.00000
34 -6.4171 1.00000
35 -6.4081 1.00000
36 -6.3858 1.00000
37 -6.3073 1.00000
38 -6.3004 1.00000
39 -6.2923 1.00000
40 -6.1953 1.00000
41 -6.1852 1.00000
42 -6.1838 1.00000
43 -6.1598 1.00000
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k-point 2 : 0.3333 0.0000 0.0000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72824
E6 (eV) : -19.9497
E8 (eV) : -17.7785
% 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 388770.43223387936.88391************ -394.74959 -5.68924 139.28562
Hartree399016.45355398338.89030************ -236.93523 -2.44487 141.03395
E(xc) -2991.01173 -2991.56355 -3010.79769 -0.55029 0.03678 -0.03383
Local ************************805658.74304 608.17681 14.73784 -275.69199
n-local 306.74060 306.89518 242.08081 -1.33916 -0.46972 -0.91465
augment 3335.75351 3336.45538 3452.07150 0.87416 -0.88944 -0.52902
Kinetic 9850.23402 9852.89083 10189.70552 23.86764 -6.48760 -3.79348
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69177 -39.62392 -26.69500 0.02143 0.00746 -0.02812
-------------------------------------------------------------------------------------
Total -65.11060 -63.52406 4.08777 -0.63422 -1.19879 -0.67152
in kB -33.73100 -32.90908 2.11770 -0.32856 -0.62104 -0.34788
external pressure = -21.51 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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-.131E+01 0.360E+00 0.107E+04 0.134E+01 -.351E+00 -.107E+04 -.410E-01 -.848E-02 -.393E+00 0.928E-03 -.225E-02 -.284E-01
-.287E+01 -.283E+01 0.106E+04 0.287E+01 0.284E+01 -.106E+04 0.921E-02 -.174E-01 -.444E+00 -.350E-02 0.255E-02 -.283E-01
0.564E+01 0.129E+01 0.106E+04 -.562E+01 -.129E+01 -.106E+04 -.320E-01 -.357E-02 -.410E+00 -.400E-03 -.182E-02 -.283E-01
-.126E+00 0.174E+01 0.106E+04 0.996E-01 -.173E+01 -.106E+04 0.382E-01 -.168E-01 -.396E+00 -.301E-02 0.460E-03 -.291E-01
0.418E+01 0.563E+01 0.106E+04 -.411E+01 -.558E+01 -.106E+04 -.455E-01 -.486E-01 -.457E+00 -.340E-02 -.208E-02 -.283E-01
0.229E+00 -.126E+01 0.107E+04 -.213E+00 0.131E+01 -.107E+04 -.833E-02 -.635E-01 -.352E+00 -.327E-02 0.129E-04 -.281E-01
0.165E+01 0.266E+01 0.106E+04 -.154E+01 -.261E+01 -.106E+04 -.122E+00 -.671E-01 -.509E+00 0.951E-04 -.362E-02 -.288E-01
-.562E+01 0.359E+00 0.107E+04 0.560E+01 -.307E+00 -.107E+04 0.356E-01 -.725E-01 -.422E+00 0.564E-04 0.150E-02 -.285E-01
-.156E+01 -.652E+01 0.107E+04 0.159E+01 0.648E+01 -.107E+04 -.890E-02 0.370E-01 -.460E+00 0.776E-04 0.453E-02 -.282E-01
0.141E+01 0.482E+00 0.107E+04 -.144E+01 -.495E+00 -.107E+04 0.490E-01 0.281E-02 -.385E+00 -.601E-03 0.169E-02 -.281E-01
0.308E+01 -.557E+01 0.107E+04 -.309E+01 0.552E+01 -.107E+04 0.117E-02 0.639E-01 -.419E+00 0.280E-02 0.214E-02 -.293E-01
-.405E+01 0.357E+01 0.107E+04 0.402E+01 -.354E+01 -.107E+04 0.300E-01 -.301E-01 -.461E+00 0.295E-02 -.269E-02 -.297E-01
0.146E+00 0.409E+00 0.106E+04 -.168E+00 -.399E+00 -.106E+04 0.105E-01 -.569E-02 -.438E+00 0.333E-02 0.552E-03 -.304E-01
-.155E+01 0.668E+01 0.107E+04 0.148E+01 -.668E+01 -.107E+04 0.910E-01 -.150E-01 -.398E+00 0.341E-03 -.984E-03 -.293E-01
-.362E+00 -.410E+01 0.106E+04 0.383E+00 0.406E+01 -.106E+04 -.238E-01 0.643E-01 -.454E+00 0.294E-02 0.152E-03 -.295E-01
0.127E+02 0.210E+02 -.749E+03 -.126E+02 -.210E+02 0.749E+03 -.598E-01 -.779E-01 0.109E+00 -.248E-02 0.522E-03 -.391E-01
0.179E+02 -.669E+01 -.745E+03 -.179E+02 0.669E+01 0.745E+03 -.982E-02 -.246E-02 0.266E+00 -.453E-04 -.346E-03 -.384E-01
0.148E+02 0.120E+02 -.784E+03 -.147E+02 -.119E+02 0.784E+03 -.151E+00 -.658E-01 0.143E+00 -.967E-03 -.124E-02 -.393E-01
0.441E+01 -.365E+01 -.767E+03 -.446E+01 0.363E+01 0.767E+03 0.308E-01 0.246E-01 0.381E+00 0.144E-03 -.161E-02 -.374E-01
0.186E+01 0.167E+02 -.772E+03 -.182E+01 -.167E+02 0.772E+03 -.604E-01 -.124E-01 0.396E+00 -.101E-02 -.318E-03 -.406E-01
-.295E+01 -.469E+01 -.778E+03 0.294E+01 0.471E+01 0.778E+03 0.113E-01 -.637E-02 0.413E+00 -.279E-02 -.628E-03 -.382E-01
0.467E+01 0.842E+01 -.775E+03 -.468E+01 -.847E+01 0.775E+03 0.857E-02 0.415E-01 0.408E+00 -.396E-02 -.878E-03 -.407E-01
0.795E+01 -.741E+01 -.770E+03 -.793E+01 0.746E+01 0.769E+03 -.196E-01 -.315E-01 0.414E+00 0.153E-02 -.102E-02 -.395E-01
-.173E+02 -.982E+01 -.759E+03 0.172E+02 0.979E+01 0.759E+03 0.480E-01 0.365E-01 0.358E+00 0.129E-03 0.186E-02 -.386E-01
-.150E+02 0.167E+02 -.741E+03 0.150E+02 -.167E+02 0.741E+03 0.604E-02 -.120E-02 0.344E+00 0.820E-03 0.723E-03 -.410E-01
-.570E+01 -.142E+02 -.729E+03 0.577E+01 0.142E+02 0.729E+03 -.326E-01 0.394E-01 0.178E+00 -.211E-03 0.320E-02 -.398E-01
-.108E+02 0.691E+01 -.768E+03 0.108E+02 -.697E+01 0.768E+03 0.382E-01 0.324E-01 0.453E+00 0.261E-02 -.110E-02 -.409E-01
-.811E+01 -.166E+02 -.768E+03 0.810E+01 0.166E+02 0.767E+03 0.114E-01 0.485E-02 0.466E+00 -.167E-02 0.194E-02 -.412E-01
-.197E+01 -.212E+01 -.778E+03 0.194E+01 0.213E+01 0.777E+03 0.492E-01 0.134E-02 0.411E+00 0.129E-02 -.135E-02 -.429E-01
0.305E+01 -.218E+02 -.759E+03 -.307E+01 0.218E+02 0.759E+03 0.145E-01 0.236E-01 0.372E+00 0.296E-02 0.111E-02 -.418E-01
-.485E+01 0.596E+01 -.777E+03 0.484E+01 -.592E+01 0.777E+03 0.258E-01 -.329E-01 0.379E+00 0.368E-02 -.844E-03 -.427E-01
0.679E+01 0.589E+02 -.238E+04 -.702E+01 -.596E+02 0.237E+04 0.175E+00 0.772E+00 0.271E+01 -.315E-02 0.153E-02 -.418E-01
0.281E+02 0.735E+02 -.259E+04 -.281E+02 -.738E+02 0.259E+04 -.482E-01 0.228E+00 0.972E+00 -.424E-02 -.120E-02 -.348E-01
0.835E+02 0.617E+02 -.250E+04 -.841E+02 -.625E+02 0.250E+04 0.571E+00 0.787E+00 0.270E+01 -.368E-02 0.250E-03 -.346E-01
-.218E+02 0.765E+02 -.259E+04 0.219E+02 -.766E+02 0.259E+04 -.701E-01 0.243E-01 0.592E+00 0.799E-03 -.282E-02 -.362E-01
0.271E+02 -.933E+02 -.247E+04 -.267E+02 0.943E+02 0.247E+04 -.416E+00 -.866E+00 0.143E+01 -.178E-02 0.129E-02 -.367E-01
0.995E+01 -.255E+02 -.262E+04 -.100E+02 0.256E+02 0.262E+04 0.740E-01 -.512E-01 0.867E+00 0.106E-02 -.200E-02 -.325E-01
0.532E+02 -.374E+02 -.257E+04 -.535E+02 0.376E+02 0.257E+04 0.290E+00 -.210E+00 0.105E+01 -.135E-02 -.178E-02 -.315E-01
0.756E+01 0.920E+01 -.264E+04 -.756E+01 -.919E+01 0.263E+04 -.157E-02 -.221E-02 0.969E+00 -.142E-02 -.352E-02 -.309E-01
0.180E+02 0.236E+02 -.263E+04 -.181E+02 -.238E+02 0.263E+04 0.756E-01 0.215E+00 0.105E+01 -.274E-03 0.384E-03 -.332E-01
0.670E+01 0.144E+02 -.261E+04 -.686E+01 -.144E+02 0.261E+04 0.179E+00 0.246E-01 0.106E+01 0.246E-02 0.117E-02 -.331E-01
-.252E+02 0.211E+02 -.263E+04 0.252E+02 -.211E+02 0.263E+04 0.470E-01 0.746E-02 0.953E+00 0.375E-02 -.829E-03 -.344E-01
-.878E+02 0.232E+02 -.254E+04 0.881E+02 -.232E+02 0.254E+04 -.193E+00 0.364E-01 0.564E+00 0.451E-02 0.212E-02 -.387E-01
-.125E+02 -.203E+02 -.263E+04 0.125E+02 0.202E+02 0.263E+04 0.177E-01 0.671E-01 0.963E+00 -.881E-03 -.553E-03 -.332E-01
-.550E+02 -.935E+02 -.253E+04 0.553E+02 0.937E+02 0.253E+04 -.193E+00 -.647E-01 0.549E-01 0.144E-02 0.427E-02 -.386E-01
-.531E+01 -.543E+02 -.262E+04 0.539E+01 0.543E+02 0.262E+04 -.764E-01 0.471E-01 0.924E+00 0.124E-02 0.718E-03 -.348E-01
-.337E+02 -.313E+02 -.261E+04 0.336E+02 0.313E+02 0.261E+04 0.135E+00 0.602E-01 0.951E+00 0.194E-02 0.851E-03 -.329E-01
-.573E+02 0.814E+02 -.292E+03 0.624E+02 -.878E+02 0.292E+03 -.485E+01 0.658E+01 -.451E+00 0.824E-03 -.823E-03 -.714E-02
-.583E+02 -.822E+02 -.287E+03 0.640E+02 0.905E+02 0.286E+03 -.478E+01 -.720E+01 0.123E+01 0.669E-03 0.186E-02 -.563E-02
-.367E+02 0.261E+02 -.314E+03 0.441E+02 -.284E+02 0.315E+03 -.749E+01 0.252E+01 -.154E+01 -.266E-02 0.415E-03 -.498E-02
0.229E+02 -.937E+02 -.320E+03 -.234E+02 0.102E+03 0.321E+03 0.374E+00 -.812E+01 -.124E+01 -.158E-02 0.774E-03 -.310E-02
-.116E+01 0.103E+02 -.173E+04 -.393E+02 -.115E+02 0.174E+04 0.393E+02 -.585E+00 -.390E+01 -.586E-03 0.592E-02 -.445E-01
0.178E+03 0.169E+02 -.185E+04 -.211E+03 -.432E+02 0.184E+04 0.336E+02 0.259E+02 0.876E+01 -.115E-01 0.179E-02 -.210E-01
-.321E+03 0.540E+02 -.156E+04 0.368E+03 -.565E+02 0.155E+04 -.473E+02 0.283E+01 0.104E+02 0.350E-01 -.172E-04 -.153E-01
0.167E+03 -.234E+03 -.160E+04 -.198E+03 0.276E+03 0.160E+04 0.312E+02 -.409E+02 0.120E+01 -.215E-01 0.303E-01 -.727E-02
0.607E+02 0.225E+03 -.164E+04 -.654E+02 -.232E+03 0.165E+04 0.563E+01 0.587E+01 -.287E+01 -.301E-02 -.414E-02 -.408E-02
-----------------------------------------------------------------------------------------------
-.461E+02 0.122E+02 -.100E+02 0.256E-12 -.369E-12 0.182E-10 0.461E+02 -.123E+02 0.118E+02 -.390E-02 0.360E-01 -.178E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01801 6.37291 0.01851 -0.003624 0.000303 0.015126
9.63281 8.77134 0.01467 -0.002066 0.004116 0.002415
8.24799 6.37259 0.02073 0.002182 0.006719 0.016753
6.86156 8.77283 0.01630 -0.003042 -0.000584 0.013811
12.40522 3.97009 0.02052 0.003212 0.000525 0.015175
11.01938 1.57093 0.01937 0.005133 -0.002062 0.034902
9.63344 3.97149 0.01705 0.001539 0.002896 0.023561
2.70334 1.57266 0.01902 0.010368 0.006173 0.017353
15.17662 8.77300 0.02057 -0.000829 0.000422 0.011414
13.78959 6.37247 0.01956 -0.007764 -0.000971 0.006186
12.40417 8.77191 0.01779 -0.000673 -0.001476 0.010526
5.47588 6.37235 0.02114 0.001820 0.005015 0.008379
8.24778 1.56996 0.01886 -0.000240 -0.001686 0.026736
6.86195 3.97117 0.02076 -0.000323 -0.000714 0.002260
5.47527 1.57049 0.02072 -0.009263 -0.002893 0.019829
4.08917 3.97097 0.01930 -0.004327 -0.002823 0.022404
12.40434 7.16871 2.31597 -0.005409 0.001318 -0.039842
11.02040 4.76923 2.31450 -0.012236 -0.001325 -0.027101
9.63331 7.17047 2.32021 0.003363 -0.003136 -0.043150
13.79464 4.76841 2.32161 -0.014569 -0.006150 -0.053923
11.01784 9.57032 2.31566 0.009259 -0.001691 -0.034780
4.09235 2.37393 2.32454 0.022110 -0.004760 0.000054
8.24903 9.57302 2.31074 0.004861 -0.008105 -0.031178
12.41409 2.37407 2.32549 -0.004886 -0.013435 -0.039878
8.24543 4.77067 2.31792 0.020418 -0.019345 -0.046411
6.86191 7.16886 2.31871 0.014854 0.003636 -0.060811
5.47425 4.76921 2.31994 0.020075 -0.008161 -0.082829
15.17664 7.16568 2.31645 -0.010480 0.015043 -0.065807
9.63415 2.36992 2.31714 -0.001112 0.002118 -0.024818
13.79037 9.57112 2.31796 -0.008691 0.004723 -0.030692
6.85699 2.37198 2.31878 0.022357 -0.010369 -0.039090
16.56386 9.56833 2.31828 0.000552 0.022240 -0.039658
5.47684 3.16726 4.58225 0.025882 0.007402 0.004428
4.09010 5.56682 4.56928 -0.001399 -0.001600 -0.045808
2.71629 3.16819 4.59577 -0.016616 -0.007219 -0.022881
12.40068 5.56196 4.56870 -0.012253 -0.001051 -0.025230
6.86511 0.76704 4.57516 -0.017795 -0.004983 -0.006192
11.01957 7.96549 4.57115 0.004629 0.005255 -0.015775
4.08981 0.76177 4.57139 -0.003630 -0.003094 -0.006004
13.79195 7.97021 4.56598 0.001496 0.014663 -0.028192
9.63175 5.56073 4.57753 0.001847 0.007346 -0.016410
8.25088 3.16009 4.56965 0.023468 -0.026464 -0.052165
6.86797 5.56412 4.57044 0.033128 0.046077 -0.106113
11.02050 3.16277 4.57175 0.026579 -0.020481 -0.041251
8.24626 7.96643 4.57081 -0.001209 0.011200 -0.027272
1.31732 0.76611 4.56977 0.020321 0.009375 0.000178
5.47554 7.96972 4.56827 -0.000179 0.057587 -0.079109
9.63259 0.76726 4.57615 0.021242 0.004837 -0.020263
6.87074 3.94632 6.82978 -0.065080 0.062600 -0.099080
5.47513 1.54497 6.86535 -0.032218 -0.029778 0.069871
4.07930 3.97199 6.87973 -0.066781 0.024792 0.022715
8.25230 1.55432 6.88868 0.009442 -0.044619 -0.032380
5.49099 6.38716 6.82345 -0.033275 0.064903 -0.062810
15.17346 8.76533 6.86863 0.008364 0.009567 0.049678
13.77231 6.37324 6.83926 0.004422 0.023708 0.025134
12.40342 8.76117 6.86495 -0.007936 0.006395 0.051146
2.70084 1.54722 6.86674 0.010779 0.024904 0.062435
12.39372 3.95797 6.86753 0.014404 0.013977 0.057257
11.01850 1.55658 6.86666 0.011775 0.003644 0.057203
9.64517 3.95562 6.87524 0.101775 0.006340 -0.103925
9.63243 8.75346 6.86561 0.008435 0.026431 0.049840
8.26118 6.36449 6.88846 0.110615 0.186677 -0.250885
6.86752 8.76153 6.86572 0.007374 0.030590 0.050554
11.01361 6.35680 6.86809 0.008868 0.017505 0.052283
7.98108 3.69594 9.27128 0.205250 0.235269 -0.416258
7.92548 5.25070 9.08249 0.846396 1.034194 -0.285463
5.52363 4.63146 9.41212 -0.068508 0.173375 -0.119350
4.58529 5.87879 9.36556 -0.069324 0.025149 -0.063818
7.38066 4.47124 9.21677 -1.172611 -1.776758 -0.316575
4.60142 4.91337 9.21872 -0.152532 -0.384261 0.411040
8.80996 4.05613 11.28511 -0.185641 0.378909 0.619541
6.58688 5.24269 11.58005 -0.583326 1.749086 0.494783
7.38905 4.07280 11.61896 0.931252 -1.947010 0.578205
-----------------------------------------------------------------------------------
total drift: 0.000650 -0.000971 0.007195
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6464339059 eV
energy without entropy= -454.6471584036 energy(sigma->0) = -454.64667541
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.790
3 0.375 0.214 7.201 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.790
6 0.376 0.213 7.203 7.791
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.791
9 0.375 0.213 7.202 7.791
10 0.375 0.213 7.202 7.790
11 0.375 0.214 7.202 7.790
12 0.375 0.214 7.202 7.790
13 0.375 0.213 7.203 7.791
14 0.375 0.213 7.202 7.791
15 0.375 0.214 7.202 7.790
16 0.375 0.213 7.202 7.790
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.835
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 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.835
24 0.365 0.273 7.196 7.834
25 0.365 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 7.196 7.834
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.195 7.833
33 0.367 0.277 7.191 7.835
34 0.366 0.275 7.200 7.842
35 0.366 0.275 7.192 7.833
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.273 7.198 7.837
39 0.365 0.273 7.199 7.837
40 0.366 0.274 7.198 7.839
41 0.365 0.273 7.199 7.837
42 0.366 0.275 7.198 7.840
43 0.367 0.275 7.200 7.842
44 0.366 0.273 7.199 7.839
45 0.365 0.272 7.201 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.196 7.839
48 0.366 0.274 7.199 7.839
49 0.364 0.228 7.209 7.802
50 0.375 0.214 7.209 7.797
51 0.356 0.214 7.205 7.775
52 0.376 0.215 7.207 7.798
53 0.374 0.218 7.221 7.813
54 0.376 0.216 7.203 7.795
55 0.377 0.216 7.210 7.803
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.205 7.793
58 0.375 0.215 7.204 7.794
59 0.376 0.216 7.201 7.794
60 0.378 0.218 7.212 7.807
61 0.377 0.217 7.199 7.794
62 0.379 0.217 7.219 7.816
63 0.376 0.217 7.201 7.795
64 0.377 0.217 7.200 7.795
65 1.156 0.635 0.357 2.148
66 1.182 0.674 0.373 2.229
67 1.164 0.664 0.350 2.178
68 1.173 0.629 0.351 2.153
69 0.147 0.646 0.000 0.793
70 0.147 0.640 0.000 0.787
71 0.155 0.623 0.000 0.778
72 0.155 0.628 0.000 0.783
73 0.521 0.698 0.119 1.338
--------------------------------------------------
tot 29.49 21.48 462.41 513.38
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): 6584.796
User time (sec): 5126.565
System time (sec): 1458.231
Elapsed time (sec): 6599.736
Maximum memory used (kb): 215180.
Average memory used (kb): N/A
Minor page faults: 195118
Major page faults: 0
Voluntary context switches: 3851