iterations/neb0_image02_iter34_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 03:51:19
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- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.412 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.80
5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 8 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80
29 2.80
8 0.162 0.164 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 28 2.80 32 2.80
30 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.80
20 2.80
11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 27 2.80 25 2.80
31 2.80
15 0.412 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.80 20 2.80
22 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.745 0.497 0.080- 36 2.76 29 2.77 17 2.77 41 2.77 44 2.77 25 2.77 24 2.77 19 2.77
20 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 26 2.77 21 2.77 23 2.77 18 2.77 25 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.996 0.496 0.080- 34 2.76 24 2.76 36 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77
37 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.77 33 2.77 24 2.77 20 2.77 35 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.997 0.079- 39 2.77 21 2.77 24 2.77 46 2.77 19 2.77 32 2.77 45 2.77 22 2.77
26 2.77 8 2.79 4 2.80 2 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78
29 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.75 41 2.77 42 2.77 26 2.77 31 2.77 27 2.77 29 2.77 18 2.77
19 2.77 14 2.80 7 2.80 3 2.80
26 0.246 0.747 0.080- 43 2.76 47 2.76 45 2.76 25 2.77 19 2.77 32 2.77 27 2.77 28 2.77
23 2.77 3 2.79 12 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77
33 2.78 14 2.80 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 32 2.78
30 2.78 12 2.79 10 2.79 9 2.80
29 0.745 0.247 0.080- 42 2.76 44 2.76 18 2.77 48 2.77 25 2.77 30 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 2.77 48 2.77 21 2.77 29 2.77 31 2.77 17 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 37 2.77 21 2.77 30 2.77
29 2.78 15 2.80 14 2.80 13 2.80
32 0.995 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 29 2.77 30 2.77 28 2.78
24 2.78 9 2.80 6 2.80 4 2.80
33 0.329 0.330 0.158- 49 2.74 35 2.77 22 2.77 31 2.77 37 2.77 34 2.77 42 2.77 43 2.77
27 2.78 39 2.78 50 2.81 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 53 2.77 40 2.78 36 2.78
47 2.78 43 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.77 34 2.77 39 2.77 22 2.77 36 2.77 46 2.78 51 2.78 24 2.78
44 2.78 20 2.78 58 2.79 57 2.79
36 0.829 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 35 2.77 55 2.78
34 2.78 40 2.78 64 2.80 58 2.81
37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 48 2.77 33 2.77 31 2.77 21 2.77 39 2.77
38 2.77 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.77 39 2.77 21 2.77 36 2.77 40 2.77 45 2.77 37 2.77
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 22 2.77 21 2.77 45 2.77 23 2.77 38 2.77 46 2.77 35 2.77 37 2.77
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 2.78
55 2.78 36 2.78 56 2.80 54 2.81
41 0.579 0.579 0.158- 43 2.76 36 2.77 25 2.77 42 2.77 18 2.77 44 2.77 19 2.78 38 2.78
45 2.78 62 2.79 64 2.80 60 2.80
42 0.580 0.329 0.157- 29 2.76 48 2.76 31 2.76 49 2.76 37 2.77 44 2.77 25 2.77 41 2.77
33 2.77 43 2.78 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.75 26 2.76 41 2.76 27 2.76 45 2.77 53 2.77 33 2.77 42 2.78
49 2.78 34 2.78 47 2.78 62 2.82
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77
35 2.78 60 2.79 58 2.80 59 2.81
45 0.329 0.830 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 46 2.77 23 2.77 38 2.77
41 2.78 62 2.80 63 2.80 61 2.80
46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 47 2.77 39 2.77 45 2.77 23 2.77 48 2.77
35 2.78 57 2.80 59 2.80 63 2.80
47 0.078 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.77 48 2.77 46 2.77 45 2.77 40 2.77
34 2.78 43 2.78 63 2.81 54 2.81
48 0.829 0.080 0.158- 42 2.76 47 2.77 44 2.77 40 2.77 32 2.77 30 2.77 37 2.77 29 2.77
46 2.77 59 2.79 54 2.80 52 2.80
49 0.413 0.411 0.235- 65 2.70 33 2.74 42 2.76 52 2.77 43 2.78 50 2.78 60 2.79 51 2.79
53 2.80 62 2.81
50 0.413 0.161 0.237- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.78 37 2.79 39 2.79 51 2.80
33 2.81
51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 34 2.81
33 2.81
52 0.663 0.161 0.237- 54 2.75 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.162 0.666 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.77 62 2.78 51 2.80
49 2.80 55 2.80
54 0.912 0.913 0.237- 52 2.75 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.79
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.163 0.161 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.80
39 2.80
58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.79 44 2.80
36 2.81
59 0.913 0.162 0.237- 60 2.76 54 2.77 52 2.77 58 2.77 63 2.77 57 2.77 48 2.79 46 2.80
44 2.81
60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 52 2.78 49 2.79 44 2.79 62 2.79 41 2.80
42 2.81
61 0.413 0.912 0.237- 62 2.74 50 2.76 63 2.76 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.80
62 0.414 0.664 0.237- 66 2.46 61 2.74 64 2.74 63 2.77 53 2.78 41 2.79 60 2.79 45 2.80
49 2.81 43 2.82
63 0.163 0.913 0.237- 53 2.75 57 2.76 61 2.76 62 2.77 59 2.77 54 2.78 45 2.80 46 2.80
47 2.81
64 0.662 0.662 0.237- 62 2.74 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.80 36 2.80
38 2.81
65 0.533 0.387 0.318- 69 1.00 66 1.57 49 2.70
66 0.445 0.550 0.312- 69 1.05 65 1.57 62 2.46
67 0.256 0.486 0.324- 70 0.98 68 1.55
68 0.108 0.616 0.322- 70 0.98 67 1.55 53 2.74
69 0.433 0.463 0.315- 65 1.00 66 1.05
70 0.158 0.514 0.318- 68 0.98 67 0.98
71 0.584 0.420 0.388-
72 0.323 0.545 0.400-
73 0.457 0.419 0.401-
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)
0.661687610 0.663627530 0.000686590
0.411855870 0.913453290 0.000500220
0.411890070 0.663650220 0.000778090
0.161828840 0.913569010 0.000615560
0.912008590 0.413360710 0.000767090
0.911976080 0.163469630 0.000792700
0.661900410 0.413539850 0.000666390
0.161788490 0.163747030 0.000711160
0.911830630 0.913588650 0.000768390
0.911670130 0.663562120 0.000701870
0.661818660 0.913458040 0.000653490
0.161867300 0.663604210 0.000765120
0.661982870 0.163366150 0.000742880
0.411937570 0.413466680 0.000737640
0.411811030 0.163421020 0.000791150
0.161830800 0.413419740 0.000746750
0.745281840 0.746490350 0.079661260
0.745384380 0.496557390 0.079650010
0.495344190 0.746656810 0.079802960
0.995653350 0.496427550 0.079809740
0.495292030 0.996593210 0.079669080
0.245531740 0.247069760 0.080087270
0.245412180 0.996857070 0.079485990
0.995962540 0.247007190 0.080005330
0.495325280 0.496553410 0.079718300
0.245525830 0.746505800 0.079702890
0.245428480 0.496485690 0.079668300
0.995413490 0.746280510 0.079604740
0.745359600 0.246707400 0.079750010
0.745148370 0.996733960 0.079769650
0.494977290 0.246812520 0.079770370
0.995490760 0.996549510 0.079772670
0.329131260 0.329807040 0.157828220
0.078781080 0.579656790 0.157156040
0.079706050 0.329724280 0.158189380
0.828552940 0.579114390 0.157268520
0.578965820 0.079732900 0.157593110
0.578938080 0.829517570 0.157391460
0.329021600 0.079183000 0.157431270
0.828659670 0.830151020 0.157177400
0.579020200 0.579035200 0.157618590
0.579769520 0.328744820 0.157275560
0.329644850 0.579720250 0.157072930
0.829396010 0.329098330 0.157364880
0.328654070 0.829752120 0.157320650
0.078856160 0.079744420 0.157405690
0.078443960 0.830407670 0.157128910
0.828800670 0.079833540 0.157568590
0.413151430 0.411374400 0.234846840
0.412986930 0.160614070 0.236594800
0.160183840 0.413807680 0.236771030
0.663463160 0.161364670 0.237112400
0.161947410 0.665548950 0.234623820
0.911920900 0.912899830 0.236651290
0.910013390 0.663867610 0.235474210
0.662183650 0.912467260 0.236507220
0.162795140 0.161314450 0.236620770
0.911640720 0.412218970 0.236626200
0.912638620 0.162028190 0.236583110
0.664539700 0.411839990 0.236470300
0.412698530 0.911842630 0.236525080
0.413568740 0.664358410 0.236501300
0.162889390 0.912727990 0.236538950
0.662175830 0.662061540 0.236616870
0.532571840 0.387471220 0.317987590
0.445461550 0.550153650 0.311567640
0.256143540 0.485749580 0.323896830
0.107878650 0.615556520 0.322319320
0.432771730 0.463224520 0.314900350
0.158006740 0.513822020 0.318489100
0.584350730 0.420056240 0.388313490
0.322623970 0.544650740 0.399701620
0.456999820 0.419482940 0.401396360
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)
0.66168761 0.66362753 0.00068659
0.41185587 0.91345329 0.00050022
0.41189007 0.66365022 0.00077809
0.16182884 0.91356901 0.00061556
0.91200859 0.41336071 0.00076709
0.91197608 0.16346963 0.00079270
0.66190041 0.41353985 0.00066639
0.16178849 0.16374703 0.00071116
0.91183063 0.91358865 0.00076839
0.91167013 0.66356212 0.00070187
0.66181866 0.91345804 0.00065349
0.16186730 0.66360421 0.00076512
0.66198287 0.16336615 0.00074288
0.41193757 0.41346668 0.00073764
0.41181103 0.16342102 0.00079115
0.16183080 0.41341974 0.00074675
0.74528184 0.74649035 0.07966126
0.74538438 0.49655739 0.07965001
0.49534419 0.74665681 0.07980296
0.99565335 0.49642755 0.07980974
0.49529203 0.99659321 0.07966908
0.24553174 0.24706976 0.08008727
0.24541218 0.99685707 0.07948599
0.99596254 0.24700719 0.08000533
0.49532528 0.49655341 0.07971830
0.24552583 0.74650580 0.07970289
0.24542848 0.49648569 0.07966830
0.99541349 0.74628051 0.07960474
0.74535960 0.24670740 0.07975001
0.74514837 0.99673396 0.07976965
0.49497729 0.24681252 0.07977037
0.99549076 0.99654951 0.07977267
0.32913126 0.32980704 0.15782822
0.07878108 0.57965679 0.15715604
0.07970605 0.32972428 0.15818938
0.82855294 0.57911439 0.15726852
0.57896582 0.07973290 0.15759311
0.57893808 0.82951757 0.15739146
0.32902160 0.07918300 0.15743127
0.82865967 0.83015102 0.15717740
0.57902020 0.57903520 0.15761859
0.57976952 0.32874482 0.15727556
0.32964485 0.57972025 0.15707293
0.82939601 0.32909833 0.15736488
0.32865407 0.82975212 0.15732065
0.07885616 0.07974442 0.15740569
0.07844396 0.83040767 0.15712891
0.82880067 0.07983354 0.15756859
0.41315143 0.41137440 0.23484684
0.41298693 0.16061407 0.23659480
0.16018384 0.41380768 0.23677103
0.66346316 0.16136467 0.23711240
0.16194741 0.66554895 0.23462382
0.91192090 0.91289983 0.23665129
0.91001339 0.66386761 0.23547421
0.66218365 0.91246726 0.23650722
0.16279514 0.16131445 0.23662077
0.91164072 0.41221897 0.23662620
0.91263862 0.16202819 0.23658311
0.66453970 0.41183999 0.23647030
0.41269853 0.91184263 0.23652508
0.41356874 0.66435841 0.23650130
0.16288939 0.91272799 0.23653895
0.66217583 0.66206154 0.23661687
0.53257184 0.38747122 0.31798759
0.44546155 0.55015365 0.31156764
0.25614354 0.48574958 0.32389683
0.10787865 0.61555652 0.32231932
0.43277173 0.46322452 0.31490035
0.15800674 0.51382202 0.31848910
0.58435073 0.42005624 0.38831349
0.32262397 0.54465074 0.39970162
0.45699982 0.41948294 0.40139636
position of ions in cartesian coordinates (Angst):
11.01484951 6.37184399 0.01994710
9.62988663 8.77055516 0.01453260
8.24549512 6.37206185 0.02260539
6.85850362 8.77166625 0.01788350
12.40279155 3.96889797 0.02228581
11.01717256 1.56955963 0.02302985
9.63086040 3.97061799 0.01936024
2.70145607 1.57222310 0.02066091
15.17380679 8.77185482 0.02232358
13.78601793 6.37121596 0.02039102
12.40122523 8.77060077 0.01898546
5.47326280 6.37162008 0.02222858
8.24494938 1.56856606 0.02158246
6.85914196 3.96991544 0.02143022
5.47162356 1.56909290 0.02298482
4.08597318 3.96946475 0.02169489
12.40099616 7.16745439 2.31435170
11.01664230 4.76771393 2.31402486
9.63088538 7.16905266 2.31846843
13.79062940 4.76646727 2.31866540
11.01581687 9.56882614 2.31457889
4.09180438 2.37224933 2.32672832
8.24688684 9.57135960 2.30925969
12.41140821 2.37164857 2.32434777
8.24424018 4.76767572 2.31600885
6.86033727 7.16760273 2.31556115
5.47328413 4.76702550 2.31455623
15.17301733 7.16543960 2.31270966
9.63133679 2.36877012 2.31693010
13.78672918 9.57017756 2.31750069
6.85595607 2.36977943 2.31752161
16.56122755 9.56840655 2.31758843
5.47731376 3.16665435 4.58529039
4.08673598 5.56559586 4.56576194
2.71150281 3.16585973 4.59578295
12.39637430 5.56038799 4.56902975
6.86093102 0.76555835 4.57845987
11.01701684 7.96464328 4.57260145
4.08677629 0.76027847 4.57375803
13.78916646 7.97072537 4.56638250
9.62939096 5.55962764 4.57920013
8.25022654 3.15645541 4.56923428
6.86838911 5.56620517 4.56334739
11.01976995 3.15984965 4.57182924
8.24344345 7.96689532 4.57054425
1.31632946 0.76566896 4.57301487
5.47302317 7.97318960 4.56497374
9.63138273 0.76652465 4.57774751
6.86100145 3.94982634 6.82286702
5.46910046 1.54214187 6.87364948
4.06986403 3.97318957 6.87876938
8.25026611 1.54934878 6.88868700
5.48493154 6.39029258 6.81638775
15.17098917 8.76524109 6.87529065
13.76934329 6.37414913 6.84109363
12.39977950 8.76108776 6.87110507
2.69913181 1.54886659 6.87440397
12.39238383 3.95793551 6.87456172
11.01652752 1.55571959 6.87330985
9.65069886 3.95429672 6.87003245
9.63030050 8.75509035 6.87162394
8.26803218 6.37886156 6.87093308
6.86559968 8.76359117 6.87202690
11.01158137 6.35680808 6.87429066
8.05249744 3.72031908 9.23830630
7.98853625 5.28232038 9.05179127
5.53256584 4.66394235 9.40998397
4.60834614 5.91028843 9.36415350
7.36595826 4.44766716 9.14861453
4.60015117 4.93348091 9.25287638
8.80719819 4.03318535 11.28144328
6.59614327 5.22948399 11.61229592
7.39209342 4.02768078 11.66153221
--------------------------------------------------------------------------------------------------------
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 4644 (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) : 0.4225288E+04 (-0.2538415E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14416.437710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005142 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741291
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403526.19690101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67073141
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00078235
eigenvalues EBANDS = 2471.46623207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.28824222 eV
energy without entropy = 4225.28902456 energy(sigma->0) = 4225.28850300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4329696E+04 (-0.3924251E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14416.437710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005142 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741291
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403526.19690101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67073141
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00413318
eigenvalues EBANDS = -1858.23474493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.40781925 eV
energy without entropy = -104.41195243 energy(sigma->0) = -104.40919698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3223350E+03 (-0.3012058E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14416.437710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005142 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741291
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403526.19690101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67073141
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01004278
eigenvalues EBANDS = -2180.57565778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.74282250 eV
energy without entropy = -426.75286528 energy(sigma->0) = -426.74617010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.8535309E+01 (-0.8436005E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14416.437710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005142 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741291
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403526.19690101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67073141
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01244741
eigenvalues EBANDS = -2189.11337133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.27813143 eV
energy without entropy = -435.29057883 energy(sigma->0) = -435.28228056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2927815E+00 (-0.2920300E+00)
number of electron 674.0000011 magnetization 69.8807611
augmentation part 188.3501270 magnetization 53.5628105
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14416.437710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99529E+01 rms(broyden)= 0.99525E+01
rms(prec ) = 0.10028E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741291
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403526.19690101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67073141
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01262215
eigenvalues EBANDS = -2189.40632759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57091294 eV
energy without entropy = -435.58353509 energy(sigma->0) = -435.57512032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.4709967E+02 (-0.1102568E+02)
number of electron 674.0000011 magnetization 67.0956055
augmentation part 199.3123077 magnetization 50.3276542
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.759710 electrons x Angstroem
Tr[quadrupol] -14403.060518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016885 eV
added-field ion interaction 8.647986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72200E+01 rms(broyden)= 0.72194E+01
rms(prec ) = 0.77050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.28337236
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402687.34069866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65912334
PAW double counting = 52073.34122477 -50365.22006313
entropy T*S EENTRO = 0.01845205
eigenvalues EBANDS = -2904.05228344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.47124722 eV
energy without entropy = -388.48969927 energy(sigma->0) = -388.47739790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11230
total energy-change (2. order) :-0.3834120E+03 (-0.4037713E+02)
number of electron 674.0000010 magnetization 65.5354429
augmentation part 182.4843718 magnetization 47.0108655
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.211395 electrons x Angstroem
Tr[quadrupol] -14421.344121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.128694 eV
added-field ion interaction -126.303140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14534E+02 rms(broyden)= 0.14534E+02
rms(prec ) = 0.19401E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6151
1.0751 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.22043692
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403510.41092538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.81550591
PAW double counting = 56077.16564813 -54402.77329247
entropy T*S EENTRO = 0.00071531
eigenvalues EBANDS = -2286.74098437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.88327046 eV
energy without entropy = -771.88398577 energy(sigma->0) = -771.88350889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10036
total energy-change (2. order) : 0.2760388E+03 (-0.1093147E+02)
number of electron 674.0000011 magnetization 62.7458000
augmentation part 196.0992176 magnetization 50.5223473
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.184916 electrons x Angstroem
Tr[quadrupol] -14420.617983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.139659 eV
added-field ion interaction 63.985129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90436E+01 rms(broyden)= 0.90432E+01
rms(prec ) = 0.10231E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
1.4102 0.3312 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.49774111
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403270.16698795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.85299401
PAW double counting = 58055.43762163 -56405.54826513
entropy T*S EENTRO = -0.02437250
eigenvalues EBANDS = -2417.73278421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.84442756 eV
energy without entropy = -495.82005506 energy(sigma->0) = -495.83630339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) : 0.8078573E+02 (-0.6759589E+01)
number of electron 674.0000011 magnetization 60.2108527
augmentation part 200.4242649 magnetization 49.5295875
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.454960 electrons x Angstroem
Tr[quadrupol] -14400.176346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006055 eV
added-field ion interaction -9.251195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56425E+01 rms(broyden)= 0.56422E+01
rms(prec ) = 0.75092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
1.7108 0.6330 0.3828 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.39502063
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402654.09877029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.78746564
PAW double counting = 60769.86894752 -59149.12521018
entropy T*S EENTRO = -0.02171160
eigenvalues EBANDS = -2855.70406520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05869800 eV
energy without entropy = -415.03698640 energy(sigma->0) = -415.05146080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) : 0.3540866E+02 (-0.3862949E+01)
number of electron 674.0000011 magnetization 58.2937129
augmentation part 200.1912355 magnetization 42.9910012
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.793764 electrons x Angstroem
Tr[quadrupol] -14421.455161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094130 eV
added-field ion interaction -57.882154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34563E+01 rms(broyden)= 0.34559E+01
rms(prec ) = 0.47796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
1.8764 0.5857 0.5857 0.3775 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.67598729
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403201.73377155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17742594
PAW double counting = 61207.67556435 -59580.19885045
entropy T*S EENTRO = 0.01625433
eigenvalues EBANDS = -2234.10226848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.65003307 eV
energy without entropy = -379.66628740 energy(sigma->0) = -379.65545118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) :-0.1256044E+02 (-0.2223754E+01)
number of electron 674.0000011 magnetization 56.5952929
augmentation part 200.2311856 magnetization 40.9216314
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.164964 electrons x Angstroem
Tr[quadrupol] -14429.498854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000796 eV
added-field ion interaction 6.307544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47309E+01 rms(broyden)= 0.47304E+01
rms(prec ) = 0.62438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.1632 0.7075 0.4431 0.4431 0.1275 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.95901827
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403335.11498176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66397593
PAW double counting = 61748.57262348 -60124.10366152
entropy T*S EENTRO = -0.01899600
eigenvalues EBANDS = -2174.00807383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.21046994 eV
energy without entropy = -392.19147393 energy(sigma->0) = -392.20413794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9915
total energy-change (2. order) : 0.1635972E+02 (-0.6558876E+00)
number of electron 674.0000011 magnetization 55.8508518
augmentation part 200.5135405 magnetization 40.4784787
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.317233 electrons x Angstroem
Tr[quadrupol] -14424.145500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002944 eV
added-field ion interaction 11.183161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28980E+01 rms(broyden)= 0.28979E+01
rms(prec ) = 0.36346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
1.9949 0.6688 0.6688 0.4149 0.4149 0.1270 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.83248731
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403228.67190810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80251972
PAW double counting = 62465.33482148 -60849.32920866
entropy T*S EENTRO = -0.00194658
eigenvalues EBANDS = -2259.65713748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85074683 eV
energy without entropy = -375.84880024 energy(sigma->0) = -375.85009796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) : 0.1820342E+01 (-0.3221956E+00)
number of electron 674.0000011 magnetization 55.0488716
augmentation part 201.0766412 magnetization 39.1319278
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.427095 electrons x Angstroem
Tr[quadrupol] -14419.098180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005336 eV
added-field ion interaction 11.233155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23275E+01 rms(broyden)= 0.23275E+01
rms(prec ) = 0.30167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6118
2.0455 0.5793 0.5793 0.5590 0.3832 0.3832 0.1272 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.88008918
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403104.40562316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39505892
PAW double counting = 62081.80563324 -60462.37425230
entropy T*S EENTRO = 0.00080790
eigenvalues EBANDS = -2385.17174415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.03040487 eV
energy without entropy = -374.03121277 energy(sigma->0) = -374.03067417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) : 0.3465052E+00 (-0.1486687E+00)
number of electron 674.0000011 magnetization 53.5789838
augmentation part 201.0652568 magnetization 37.8195533
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.400261 electrons x Angstroem
Tr[quadrupol] -14416.242751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004687 eV
added-field ion interaction 14.110068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14466E+01 rms(broyden)= 0.14466E+01
rms(prec ) = 0.16481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6086
2.1086 0.7077 0.7077 0.6093 0.3763 0.3763 0.1271 0.2571 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.75765228
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403043.99398248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.92593204
PAW double counting = 62164.70143759 -60545.98423537
entropy T*S EENTRO = -0.01183293
eigenvalues EBANDS = -2444.91849627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.68389965 eV
energy without entropy = -373.67206671 energy(sigma->0) = -373.67995533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10439
total energy-change (2. order) :-0.3898232E+01 (-0.1200163E+00)
number of electron 674.0000011 magnetization 51.3162959
augmentation part 201.0885867 magnetization 35.7246887
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.378276 electrons x Angstroem
Tr[quadrupol] -14412.936800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004186 eV
added-field ion interaction 11.077782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13794E+01 rms(broyden)= 0.13793E+01
rms(prec ) = 0.15977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6289
2.0538 0.7887 0.7887 0.6552 0.6552 0.3864 0.3864 0.1271 0.2397 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.72586692
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402995.19487381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.60261756
PAW double counting = 62386.76547535 -60770.00293877
entropy T*S EENTRO = -0.01009471
eigenvalues EBANDS = -2489.30781012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.58213209 eV
energy without entropy = -377.57203738 energy(sigma->0) = -377.57876719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.5520304E+01 (-0.1509655E+00)
number of electron 674.0000011 magnetization 49.2110272
augmentation part 200.6886808 magnetization 33.7721419
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.256675 electrons x Angstroem
Tr[quadrupol] -14414.034459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001927 eV
added-field ion interaction 5.219247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14221E+01 rms(broyden)= 0.14220E+01
rms(prec ) = 0.17373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6551
1.9064 1.0876 1.0876 0.6991 0.6991 0.4229 0.3639 0.3639 0.1271 0.2583
0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.86959089
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403049.12526213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54740095
PAW double counting = 62332.11088198 -60712.97978679
entropy T*S EENTRO = -0.01011321
eigenvalues EBANDS = -2434.35477300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10243581 eV
energy without entropy = -383.09232260 energy(sigma->0) = -383.09906474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.3273764E+01 (-0.1437428E+00)
number of electron 674.0000011 magnetization 46.4471672
augmentation part 200.3150929 magnetization 31.0680796
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.130627 electrons x Angstroem
Tr[quadrupol] -14416.273062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction 2.266442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.12541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
1.8441 1.8441 0.9819 0.6903 0.6903 0.6551 0.3644 0.3644 0.1271 0.2643
0.2302 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91821397
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403118.07033056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21564948
PAW double counting = 62239.01834611 -60617.56382056
entropy T*S EENTRO = -0.00510070
eigenvalues EBANDS = -2365.72878336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.37620012 eV
energy without entropy = -386.37109942 energy(sigma->0) = -386.37449989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) :-0.4152678E+01 (-0.1270786E+00)
number of electron 674.0000011 magnetization 44.2873482
augmentation part 200.1345307 magnetization 29.5277202
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.066750 electrons x Angstroem
Tr[quadrupol] -14417.893959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 0.958989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74319E+00 rms(broyden)= 0.74317E+00
rms(prec ) = 0.86660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
1.9755 1.9755 1.0468 0.6701 0.6701 0.6731 0.3801 0.3801 0.4006 0.1271
0.2497 0.2380 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61112980
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403161.18889685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.20471092
PAW double counting = 62219.38975099 -60597.31711017
entropy T*S EENTRO = -0.00378291
eigenvalues EBANDS = -2323.06430579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.52887851 eV
energy without entropy = -390.52509560 energy(sigma->0) = -390.52761754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10491
total energy-change (2. order) :-0.2985947E+01 (-0.6167252E-01)
number of electron 674.0000011 magnetization 41.0151445
augmentation part 200.2281268 magnetization 26.9254298
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.073870 electrons x Angstroem
Tr[quadrupol] -14417.533366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction 3.265297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73570E+00 rms(broyden)= 0.73570E+00
rms(prec ) = 0.90168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7243
2.1940 2.1323 0.9226 0.9226 0.7234 0.7234 0.6485 0.3742 0.3742 0.1271
0.3285 0.2573 0.2263 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.91740838
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403147.97950848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.00366437
PAW double counting = 62222.86404256 -60601.40655989
entropy T*S EENTRO = -0.00829877
eigenvalues EBANDS = -2338.74519871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.51482505 eV
energy without entropy = -393.50652628 energy(sigma->0) = -393.51205880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11659
total energy-change (2. order) :-0.4077492E+01 (-0.1447066E+00)
number of electron 674.0000011 magnetization 38.9980573
augmentation part 200.3986704 magnetization 26.3286747
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.133628 electrons x Angstroem
Tr[quadrupol] -14416.773356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000522 eV
added-field ion interaction 6.704163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83064E+00 rms(broyden)= 0.83063E+00
rms(prec ) = 0.10112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7164
2.3621 2.0860 1.0119 1.0119 0.7410 0.7410 0.4913 0.4913 0.3690 0.3690
0.1271 0.2886 0.2431 0.2286 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.35591160
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403116.27693417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.28465548
PAW double counting = 62135.97923986 -60514.68339081
entropy T*S EENTRO = -0.01337556
eigenvalues EBANDS = -2375.07804920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.59231729 eV
energy without entropy = -397.57894174 energy(sigma->0) = -397.58785877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.1728093E+01 (-0.5705409E-01)
number of electron 674.0000011 magnetization 36.7860196
augmentation part 200.4392895 magnetization 24.8856024
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.155933 electrons x Angstroem
Tr[quadrupol] -14416.624984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000711 eV
added-field ion interaction 8.288436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82921E+00 rms(broyden)= 0.82921E+00
rms(prec ) = 0.10177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.5057 2.0835 1.1570 1.1570 0.7102 0.7102 0.6281 0.6281 0.3689 0.3689
0.3351 0.1271 0.2471 0.2471 0.1851 0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.93999594
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403106.85006301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.24027232
PAW double counting = 62079.80635178 -60458.34906485
entropy T*S EENTRO = -0.01658124
eigenvalues EBANDS = -2386.93094680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.32041037 eV
energy without entropy = -399.30382913 energy(sigma->0) = -399.31488329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.1924961E+01 (-0.5605325E-01)
number of electron 674.0000011 magnetization 32.4082010
augmentation part 200.3819269 magnetization 21.3466608
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.157730 electrons x Angstroem
Tr[quadrupol] -14416.892015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000728 eV
added-field ion interaction 8.854549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82518E+00 rms(broyden)= 0.82518E+00
rms(prec ) = 0.10134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8139
3.3382 2.2450 1.4560 1.4560 0.6918 0.6918 0.6997 0.6997 0.5103 0.3720
0.3720 0.1271 0.3074 0.2559 0.2285 0.1852 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.50609204
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403110.71784737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.96191522
PAW double counting = 62033.97606517 -60412.28328805
entropy T*S EENTRO = -0.01541249
eigenvalues EBANDS = -2384.51252144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.24537144 eV
energy without entropy = -401.22995895 energy(sigma->0) = -401.24023394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12489
total energy-change (2. order) :-0.3163712E+01 (-0.1445698E+00)
number of electron 674.0000011 magnetization 27.5015763
augmentation part 200.2228660 magnetization 18.3918948
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.103088 electrons x Angstroem
Tr[quadrupol] -14417.964328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 5.171955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77109E+00 rms(broyden)= 0.77109E+00
rms(prec ) = 0.92222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8573
4.2331 2.3944 1.5325 1.5325 0.6988 0.6988 0.7024 0.7024 0.6012 0.3709
0.3709 0.1271 0.3332 0.2742 0.2513 0.2279 0.1852 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.82391522
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403132.40990920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.70797953
PAW double counting = 61931.30722479 -60309.01748857
entropy T*S EENTRO = -0.02627729
eigenvalues EBANDS = -2360.63415370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.40908372 eV
energy without entropy = -404.38280643 energy(sigma->0) = -404.40032463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12604
total energy-change (2. order) :-0.2816101E+01 (-0.1239824E+00)
number of electron 674.0000011 magnetization 26.3148158
augmentation part 200.1167348 magnetization 19.3916768
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.018091 electrons x Angstroem
Tr[quadrupol] -14419.522259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.853631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65869E+00 rms(broyden)= 0.65868E+00
rms(prec ) = 0.74926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
4.3102 2.4137 1.5471 1.5471 0.6994 0.6994 0.7066 0.7066 0.5813 0.3708
0.3708 0.3252 0.1271 0.2620 0.2361 0.2272 0.1858 0.1858 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.79863007
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403156.77960378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.47041667
PAW double counting = 61799.11388841 -60176.18954045
entropy T*S EENTRO = -0.02697657
eigenvalues EBANDS = -2331.45162492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.22518508 eV
energy without entropy = -407.19820850 energy(sigma->0) = -407.21619288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10558
total energy-change (2. order) :-0.8878093E+00 (-0.8985589E-02)
number of electron 674.0000011 magnetization 26.0582244
augmentation part 200.0863469 magnetization 19.6824123
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.055766 electrons x Angstroem
Tr[quadrupol] -14419.926006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -2.465026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62344E+00 rms(broyden)= 0.62344E+00
rms(prec ) = 0.70289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
4.3180 2.4164 1.5497 1.5497 0.6993 0.6993 0.7069 0.7069 0.5784 0.3709
0.3709 0.3242 0.1271 0.2620 0.2396 0.2273 0.1853 0.1906 0.1198 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18715385
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403163.13623770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68861869
PAW double counting = 61772.33871115 -60149.30553816
entropy T*S EENTRO = -0.02656604
eigenvalues EBANDS = -2323.69876161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.11299433 eV
energy without entropy = -408.08642829 energy(sigma->0) = -408.10413898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10697
total energy-change (2. order) :-0.2098606E+00 (-0.2189930E-02)
number of electron 674.0000011 magnetization 26.0808799
augmentation part 200.0826946 magnetization 19.8386807
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.066006 electrons x Angstroem
Tr[quadrupol] -14420.037864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -2.917642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62054E+00 rms(broyden)= 0.62054E+00
rms(prec ) = 0.69889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7669
4.3097 2.4120 1.5471 1.5471 0.6996 0.6996 0.7067 0.7067 0.5763 0.3708
0.3708 0.2054 0.3223 0.1271 0.2060 0.2060 0.2598 0.2319 0.2255 0.1853
0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73450187
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403164.74075865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50246993
PAW double counting = 61768.06070577 -60145.01370715
entropy T*S EENTRO = -0.02650221
eigenvalues EBANDS = -2321.67918999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.32285494 eV
energy without entropy = -408.29635273 energy(sigma->0) = -408.31402087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) : 0.2057021E-02 (-0.3352556E-03)
number of electron 674.0000011 magnetization 26.1966035
augmentation part 200.0814676 magnetization 19.9427629
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.065215 electrons x Angstroem
Tr[quadrupol] -14420.030174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction -2.882694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62004E+00 rms(broyden)= 0.62004E+00
rms(prec ) = 0.69848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
4.3181 2.4411 1.5311 1.5311 0.5755 0.7008 0.7008 0.7077 0.7077 0.5836
0.3708 0.3708 0.2947 0.2947 0.3213 0.1271 0.2608 0.2340 0.2258 0.1851
0.1902 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76945259
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403164.63004398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50332359
PAW double counting = 61768.39493729 -60145.34992876
entropy T*S EENTRO = -0.02654004
eigenvalues EBANDS = -2321.82162411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.32079792 eV
energy without entropy = -408.29425787 energy(sigma->0) = -408.31195123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) : 0.5507804E-01 (-0.9555916E-04)
number of electron 674.0000011 magnetization 27.4008409
augmentation part 200.0891894 magnetization 21.0875974
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.060876 electrons x Angstroem
Tr[quadrupol] -14420.000713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -2.690903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61863E+00 rms(broyden)= 0.61863E+00
rms(prec ) = 0.69510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8283
4.3283 2.5097 1.9256 1.4981 1.4981 0.7076 0.7076 0.7155 0.7155 0.5504
0.5504 0.5576 0.3712 0.3712 0.1271 0.3283 0.2668 0.2668 0.2576 0.2279
0.1972 0.1851 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96125983
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403163.87705941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.53825836
PAW double counting = 61764.28487879 -60141.22134749
entropy T*S EENTRO = -0.02666736
eigenvalues EBANDS = -2322.76466809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.26571987 eV
energy without entropy = -408.23905251 energy(sigma->0) = -408.25683075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14709
total energy-change (2. order) : 0.4314666E+00 (-0.2450200E-02)
number of electron 674.0000011 magnetization 30.4829001
augmentation part 200.1286549 magnetization 23.5233142
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.012761 electrons x Angstroem
Tr[quadrupol] -14419.668057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.564084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60212E+00 rms(broyden)= 0.60212E+00
rms(prec ) = 0.66484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
4.3849 3.8019 2.4852 1.4710 1.4710 0.7336 0.7336 0.6869 0.6869 0.7194
0.7194 0.5090 0.3705 0.3705 0.4113 0.4113 0.1271 0.3017 0.2548 0.2434
0.2270 0.1852 0.1946 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08818235
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403157.53015800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90440311
PAW double counting = 61746.12635448 -60122.87616223
entropy T*S EENTRO = -0.02709009
eigenvalues EBANDS = -2331.35940840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.83425330 eV
energy without entropy = -407.80716321 energy(sigma->0) = -407.82522327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17111
total energy-change (2. order) : 0.6623812E+00 (-0.9819071E-02)
number of electron 674.0000011 magnetization 35.1379631
augmentation part 200.1822050 magnetization 26.6327860
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.089190 electrons x Angstroem
Tr[quadrupol] -14418.680423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction 3.676350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61588E+00 rms(broyden)= 0.61587E+00
rms(prec ) = 0.67064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9931
6.2680 4.4337 2.4582 1.4632 1.4632 0.8670 0.8670 0.7012 0.7012 0.7101
0.7101 0.4955 0.4715 0.4715 0.3708 0.3708 0.1271 0.3166 0.2855 0.2547
0.2290 0.2229 0.1851 0.1941 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32838833
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403142.82171056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.64546815
PAW double counting = 61747.38951496 -60123.99196528
entropy T*S EENTRO = -0.01602608
eigenvalues EBANDS = -2350.54516713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.17187212 eV
energy without entropy = -407.15584603 energy(sigma->0) = -407.16653009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17701
total energy-change (2. order) : 0.6512763E+00 (-0.1564601E-01)
number of electron 674.0000011 magnetization 32.8645703
augmentation part 200.2242834 magnetization 22.8113786
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.206211 electrons x Angstroem
Tr[quadrupol] -14417.341070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction 8.499881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75799E+00 rms(broyden)= 0.75798E+00
rms(prec ) = 0.80680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
4.7858 4.3394 2.3762 1.4472 1.4472 0.8290 0.8290 0.7047 0.7047 0.7010
0.7010 0.3950 0.5283 0.5283 0.3708 0.3708 0.4061 0.1271 0.3065 0.2792
0.2547 0.2289 0.2227 0.1851 0.1941 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.15090823
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403121.46869777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.67263784
PAW double counting = 61759.80617644 -60136.28978727
entropy T*S EENTRO = -0.00855622
eigenvalues EBANDS = -2377.22290261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.52059587 eV
energy without entropy = -406.51203964 energy(sigma->0) = -406.51774379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14610
total energy-change (2. order) :-0.5931100E+00 (-0.2631538E-02)
number of electron 674.0000011 magnetization 17.4665109
augmentation part 200.2023521 magnetization 8.0069361
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.146444 electrons x Angstroem
Tr[quadrupol] -14418.077286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000627 eV
added-field ion interaction 6.036319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69712E+00 rms(broyden)= 0.69712E+00
rms(prec ) = 0.74828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
7.8174 2.2071 2.2071 2.1147 1.4678 1.4678 0.9197 0.9197 0.7051 0.7051
0.8205 0.6170 0.6170 0.5147 0.3709 0.3709 0.4303 0.3495 0.1271 0.2949
0.2550 0.2355 0.2268 0.1852 0.1903 0.1943 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.68796223
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403133.36559268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.97255129
PAW double counting = 61752.60906818 -60129.12341852
entropy T*S EENTRO = -0.01075740
eigenvalues EBANDS = -2362.72314449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.11370590 eV
energy without entropy = -407.10294850 energy(sigma->0) = -407.11012010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4401911E+01 (-0.1980645E+00)
number of electron 674.0000011 magnetization 11.4511539
augmentation part 199.8785376 magnetization 8.1402728
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.333628 electrons x Angstroem
Tr[quadrupol] -14424.099911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003256 eV
added-field ion interaction -11.761111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63042E+00 rms(broyden)= 0.63022E+00
rms(prec ) = 0.64335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
9.7769 2.3866 2.3866 2.2251 1.5566 1.5566 0.9682 0.9682 0.7051 0.7051
0.6457 0.5797 0.5797 0.5565 0.5565 0.3709 0.3709 0.3528 0.1271 0.2958
0.2562 0.2377 0.2377 0.2264 0.1971 0.1913 0.1853 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.88790320
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403224.04453785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.87130132
PAW double counting = 61673.87460963 -60050.53053058
entropy T*S EENTRO = -0.01135008
eigenvalues EBANDS = -2254.40263807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51561695 eV
energy without entropy = -411.50426686 energy(sigma->0) = -411.51183358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17453
total energy-change (2. order) :-0.1990240E+01 (-0.2704749E-01)
number of electron 674.0000011 magnetization 10.3311647
augmentation part 199.5869100 magnetization 8.0719228
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.519082 electrons x Angstroem
Tr[quadrupol] -14426.018733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007883 eV
added-field ion interaction -15.201287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66853E+00 rms(broyden)= 0.66770E+00
rms(prec ) = 0.72001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0373
10.2665 2.3823 2.3823 2.2196 1.5319 1.5319 1.0209 1.0209 0.7050 0.7050
0.6405 0.6405 0.6031 0.5215 0.5215 0.3709 0.3709 0.3573 0.1139 0.1271
0.2939 0.2788 0.2530 0.2373 0.2266 0.1961 0.1910 0.1850 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.44310119
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403238.63724051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10894777
PAW double counting = 61585.52015088 -59961.80109732
entropy T*S EENTRO = 0.01399001
eigenvalues EBANDS = -2236.99333488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50585737 eV
energy without entropy = -413.51984739 energy(sigma->0) = -413.51052071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15284
total energy-change (2. order) :-0.2500238E+00 (-0.4127228E-02)
number of electron 674.0000011 magnetization 10.3938180
augmentation part 199.1934929 magnetization 9.2417473
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.581584 electrons x Angstroem
Tr[quadrupol] -14426.806664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009895 eV
added-field ion interaction -18.766862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88229E+00 rms(broyden)= 0.88127E+00
rms(prec ) = 0.10166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
10.4891 2.4103 2.4103 2.1890 1.5124 1.5124 1.0569 1.0569 0.7050 0.7050
0.6603 0.6603 0.5628 0.5191 0.5191 0.3709 0.3709 0.3596 0.1377 0.1377
0.1271 0.2925 0.2925 0.2535 0.2370 0.2266 0.1958 0.1851 0.1906 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.87551405
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403257.20291330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10316630
PAW double counting = 61576.60537645 -59952.88003638
entropy T*S EENTRO = 0.01213300
eigenvalues EBANDS = -2215.10874676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75588115 eV
energy without entropy = -413.76801415 energy(sigma->0) = -413.75992548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14625
total energy-change (2. order) :-0.2378166E+00 (-0.5530795E-02)
number of electron 674.0000011 magnetization 9.5806684
augmentation part 199.1471495 magnetization 8.4589930
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.613269 electrons x Angstroem
Tr[quadrupol] -14426.190808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011003 eV
added-field ion interaction -41.746347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92621E+00 rms(broyden)= 0.92616E+00
rms(prec ) = 0.10634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
10.7780 2.4842 2.4842 2.2000 1.4862 1.4862 1.0799 1.0799 0.7048 0.7048
0.6639 0.6639 0.5669 0.5137 0.5137 0.3187 0.3187 0.3709 0.3709 0.3568
0.1271 0.2941 0.2778 0.2528 0.2391 0.2266 0.1977 0.1921 0.1853 0.1843
0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.89492094
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403272.57928769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28332208
PAW double counting = 61586.44366472 -59962.72374320
entropy T*S EENTRO = 0.01017626
eigenvalues EBANDS = -2177.16237636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99369775 eV
energy without entropy = -414.00387402 energy(sigma->0) = -413.99708984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15096
total energy-change (2. order) :-0.6589186E+00 (-0.5905475E-02)
number of electron 674.0000011 magnetization 9.5550903
augmentation part 199.1112838 magnetization 8.6009511
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.691122 electrons x Angstroem
Tr[quadrupol] -14426.373745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013974 eV
added-field ion interaction -59.418246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93743E+00 rms(broyden)= 0.93743E+00
rms(prec ) = 0.10797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0188
11.1311 2.6099 2.6099 2.2106 1.4568 1.4568 1.0643 1.0643 0.7047 0.7047
0.6575 0.6575 0.4533 0.4533 0.5887 0.5084 0.5084 0.3709 0.3709 0.3560
0.1271 0.2448 0.2448 0.2934 0.2793 0.2528 0.2367 0.2265 0.1957 0.1851
0.1879 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.22005155
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403292.35434818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11605296
PAW double counting = 61573.20445997 -59949.43727929
entropy T*S EENTRO = 0.01384084
eigenvalues EBANDS = -2140.25501969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65261635 eV
energy without entropy = -414.66645719 energy(sigma->0) = -414.65722996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13761
total energy-change (2. order) :-0.4202899E+00 (-0.4146005E-02)
number of electron 674.0000011 magnetization 10.1392072
augmentation part 199.0955663 magnetization 9.2224521
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.732672 electrons x Angstroem
Tr[quadrupol] -14426.301596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015704 eV
added-field ion interaction -69.548476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95677E+00 rms(broyden)= 0.95677E+00
rms(prec ) = 0.11012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
11.8423 2.8471 2.8471 2.2070 1.4172 1.4172 0.9858 0.9858 0.7044 0.7044
0.5667 0.5667 0.6711 0.6480 0.6480 0.5099 0.5099 0.3901 0.3901 0.3709
0.3709 0.3661 0.1271 0.2968 0.2968 0.2536 0.2367 0.2267 0.1957 0.1851
0.1904 0.1882 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.08809064
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403302.70630714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96111431
PAW double counting = 61570.99697293 -59947.24890627
entropy T*S EENTRO = 0.01438440
eigenvalues EBANDS = -2120.01788063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07290628 eV
energy without entropy = -415.08729068 energy(sigma->0) = -415.07770108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16160
total energy-change (2. order) :-0.4644110E+00 (-0.3147700E-01)
number of electron 674.0000011 magnetization 8.2421634
augmentation part 199.0836450 magnetization 7.3624616
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.814719 electrons x Angstroem
Tr[quadrupol] -14426.519980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019418 eV
added-field ion interaction -82.198275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10170E+01 rms(broyden)= 0.10170E+01
rms(prec ) = 0.11614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
13.7919 3.1938 3.1938 2.2260 1.3904 1.3904 0.8589 0.8589 0.9626 0.9626
0.7071 0.7071 0.6741 0.6741 0.4540 0.4540 0.5756 0.5320 0.5320 0.3709
0.3709 0.3655 0.1271 0.3035 0.2954 0.2593 0.2516 0.2352 0.2267 0.1954
0.1851 0.1893 0.1893 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1271.43457796
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403318.39654238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73542873
PAW double counting = 61577.87907340 -59954.31447931
entropy T*S EENTRO = 0.01424940
eigenvalues EBANDS = -2091.72925061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53731731 eV
energy without entropy = -415.55156671 energy(sigma->0) = -415.54206711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17672
total energy-change (2. order) : 0.3421275E+01 (-0.1025423E+01)
number of electron 674.0000011 magnetization 8.0954407
augmentation part 199.5927181 magnetization 6.4373269
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.967278 electrons x Angstroem
Tr[quadrupol] -14427.530671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027372 eV
added-field ion interaction -97.590232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74735E+00 rms(broyden)= 0.74669E+00
rms(prec ) = 0.81287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
13.7935 3.1937 3.1937 2.2262 1.3902 1.3902 0.9625 0.9625 0.8587 0.8587
0.7071 0.7071 0.6741 0.6741 0.4540 0.4540 0.5756 0.5321 0.5321 0.3709
0.3709 0.3655 0.1271 0.0009 0.3035 0.2954 0.2594 0.2516 0.2352 0.2267
0.1954 0.1851 0.1893 0.1893 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1256.03466715
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403334.48492487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61410738
PAW double counting = 61554.00734743 -59930.87664166
entropy T*S EENTRO = 0.02256967
eigenvalues EBANDS = -2057.27279324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11604265 eV
energy without entropy = -412.13861231 energy(sigma->0) = -412.12356587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13609
total energy-change (2. order) : 0.3817648E-01 (-0.2387961E-01)
number of electron 674.0000011 magnetization 8.1153349
augmentation part 199.5884358 magnetization 6.4741937
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.958612 electrons x Angstroem
Tr[quadrupol] -14427.529187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026883 eV
added-field ion interaction -96.715956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80534E+00 rms(broyden)= 0.80531E+00
rms(prec ) = 0.86555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
13.8463 3.1926 3.1926 2.2279 1.3931 1.3931 0.8595 0.8595 0.9481 0.9481
0.7070 0.7070 0.6739 0.6739 0.4534 0.4534 0.5932 0.5303 0.5303 0.3709
0.3709 0.3652 0.1271 0.3026 0.2955 0.0393 0.0393 0.2587 0.2514 0.2351
0.2267 0.1954 0.1851 0.1893 0.1893 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1256.90943115
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403331.75840979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46219397
PAW double counting = 61554.88058504 -59931.81648513
entropy T*S EENTRO = 0.02204152
eigenvalues EBANDS = -2060.61684842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07786617 eV
energy without entropy = -412.09990769 energy(sigma->0) = -412.08521334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11353
total energy-change (2. order) :-0.1541379E+00 (-0.7324672E-03)
number of electron 674.0000011 magnetization 8.3251524
augmentation part 199.5875995 magnetization 6.6908236
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.945717 electrons x Angstroem
Tr[quadrupol] -14427.426014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026165 eV
added-field ion interaction -95.414962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78303E+00 rms(broyden)= 0.78303E+00
rms(prec ) = 0.84411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
13.9753 3.2823 3.2823 2.1599 1.4029 1.4029 0.8794 0.8794 0.8555 0.8555
0.7064 0.7064 0.7061 0.7061 0.4388 0.4388 0.5689 0.5689 0.5523 0.4213
0.4213 0.3709 0.3709 0.3671 0.1271 0.3039 0.2979 0.2593 0.2514 0.2355
0.2266 0.1955 0.1851 0.1893 0.1893 0.1736 0.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1258.21114350
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403328.90990403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33248586
PAW double counting = 61557.79803818 -59934.70625580
entropy T*S EENTRO = 0.02219587
eigenvalues EBANDS = -2064.81933316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23200410 eV
energy without entropy = -412.25419997 energy(sigma->0) = -412.23940272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14509
total energy-change (2. order) :-0.1060023E+00 (-0.5090845E-02)
number of electron 674.0000011 magnetization 7.2685752
augmentation part 199.5741894 magnetization 5.6196323
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.892728 electrons x Angstroem
Tr[quadrupol] -14427.007644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023315 eV
added-field ion interaction -90.068809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71488E+00 rms(broyden)= 0.71488E+00
rms(prec ) = 0.77825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
14.7455 3.4128 3.4128 2.1460 1.3962 1.3962 1.0557 1.0557 0.9060 0.9060
0.7076 0.7076 0.6499 0.6499 0.7038 0.7038 0.4619 0.4619 0.5334 0.5334
0.5444 0.3709 0.3709 0.3639 0.1271 0.2984 0.2870 0.2672 0.2672 0.2529
0.2362 0.2264 0.1956 0.1851 0.1901 0.1886 0.1724 0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.56014658
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403316.63412901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23781870
PAW double counting = 61589.97542740 -59966.87916578
entropy T*S EENTRO = 0.02229403
eigenvalues EBANDS = -2082.46002378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33800637 eV
energy without entropy = -412.36030040 energy(sigma->0) = -412.34543771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16566
total energy-change (2. order) : 0.1681746E+01 (-0.4421192E-01)
number of electron 674.0000011 magnetization 6.4722091
augmentation part 199.6017413 magnetization 4.9001895
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.868031 electrons x Angstroem
Tr[quadrupol] -14426.884622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022043 eV
added-field ion interaction -87.577042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70645E+00 rms(broyden)= 0.70645E+00
rms(prec ) = 0.76768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
15.1221 3.4617 3.4617 2.1185 1.3942 1.3942 1.2109 1.2109 0.9071 0.9071
0.7093 0.7093 0.7091 0.7091 0.6907 0.6907 0.4620 0.4620 0.5729 0.5284
0.5284 0.3709 0.3709 0.3653 0.1271 0.2984 0.2984 0.2757 0.2757 0.2554
0.2484 0.2351 0.2265 0.1955 0.1851 0.1893 0.1893 0.1730 0.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1266.05318560
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403304.30286290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11247726
PAW double counting = 61611.53449900 -59988.52227479
entropy T*S EENTRO = 0.02192331
eigenvalues EBANDS = -2096.39283349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65626054 eV
energy without entropy = -410.67818384 energy(sigma->0) = -410.66356831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16477
total energy-change (2. order) : 0.9566710E+00 (-0.1389770E-01)
number of electron 674.0000011 magnetization 5.9190548
augmentation part 199.6269350 magnetization 4.3832474
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.800555 electrons x Angstroem
Tr[quadrupol] -14426.518011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018749 eV
added-field ion interaction -80.769258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65829E+00 rms(broyden)= 0.65829E+00
rms(prec ) = 0.71547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
15.6913 3.5358 3.5358 2.0797 1.4664 1.4664 1.4194 1.4194 0.8891 0.8891
0.7682 0.7682 0.7086 0.7086 0.6910 0.6910 0.6650 0.4601 0.4601 0.4798
0.4798 0.3708 0.3708 0.4085 0.4085 0.3731 0.1271 0.3102 0.2972 0.2618
0.2520 0.2359 0.2266 0.1851 0.1954 0.1878 0.1911 0.1911 0.1726 0.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1272.86426335
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403283.39069668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50917175
PAW double counting = 61644.87296686 -60021.99361041
entropy T*S EENTRO = 0.01939099
eigenvalues EBANDS = -2123.42070083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.69958950 eV
energy without entropy = -409.71898048 energy(sigma->0) = -409.70605316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16976
total energy-change (2. order) :-0.4130146E+00 (-0.1485480E-01)
number of electron 674.0000011 magnetization 4.9123911
augmentation part 199.6534446 magnetization 3.4475510
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.655880 electrons x Angstroem
Tr[quadrupol] -14425.589265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012585 eV
added-field ion interaction -66.172810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56724E+00 rms(broyden)= 0.56723E+00
rms(prec ) = 0.62661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
17.4393 3.7065 3.7065 1.9941 1.6404 1.6404 1.4824 1.4824 1.0872 1.0872
0.8528 0.8528 0.7055 0.7055 0.6777 0.6777 0.4593 0.4593 0.5663 0.4840
0.4840 0.5084 0.5084 0.3709 0.3709 0.3683 0.3247 0.2992 0.2992 0.1271
0.2559 0.2484 0.2357 0.2264 0.1956 0.1851 0.1899 0.1887 0.1729 0.1789
0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.46687620
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403242.13153062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88446218
PAW double counting = 61691.46366264 -60068.67053180
entropy T*S EENTRO = 0.01933086
eigenvalues EBANDS = -2178.98449902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11260407 eV
energy without entropy = -410.13193493 energy(sigma->0) = -410.11904769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17605
total energy-change (2. order) : 0.1982031E+01 (-0.4838189E-01)
number of electron 674.0000011 magnetization 5.0076668
augmentation part 199.7601012 magnetization 3.6911745
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.459393 electrons x Angstroem
Tr[quadrupol] -14424.196979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006174 eV
added-field ion interaction -43.607582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57374E+00 rms(broyden)= 0.57373E+00
rms(prec ) = 0.62516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
17.3224 3.8705 3.8705 1.9548 1.6458 1.6458 1.5009 1.5009 1.2735 1.2735
0.8014 0.8014 0.7043 0.7043 0.7130 0.7130 0.4594 0.4594 0.5877 0.5106
0.5106 0.5317 0.5317 0.3709 0.3709 0.3619 0.3422 0.3422 0.1271 0.2978
0.2978 0.2553 0.2472 0.2358 0.2265 0.1105 0.1955 0.1851 0.1895 0.1891
0.1728 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.03851453
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403170.60305761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55650936
PAW double counting = 61750.51306378 -60128.03157107
entropy T*S EENTRO = 0.01644866
eigenvalues EBANDS = -2271.46010600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.13057287 eV
energy without entropy = -408.14702152 energy(sigma->0) = -408.13605575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16865
total energy-change (2. order) : 0.7272275E+00 (-0.7655976E-02)
number of electron 674.0000011 magnetization 4.6925508
augmentation part 199.8077041 magnetization 3.3735529
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.337038 electrons x Angstroem
Tr[quadrupol] -14423.275553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003323 eV
added-field ion interaction -28.976354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56737E+00 rms(broyden)= 0.56737E+00
rms(prec ) = 0.60899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
18.1499 3.8385 3.8385 1.9904 1.6569 1.6569 1.7213 1.7213 1.3833 1.3833
0.7923 0.7923 0.7069 0.7069 0.7719 0.7719 0.4594 0.4594 0.6433 0.5501
0.5501 0.5043 0.5043 0.3709 0.3709 0.3973 0.3973 0.3761 0.1271 0.3082
0.2926 0.2926 0.2552 0.2472 0.2359 0.2265 0.1956 0.1851 0.1897 0.1890
0.1729 0.1764 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.67259370
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403127.30884023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71309034
PAW double counting = 61772.05411442 -60149.72464095
entropy T*S EENTRO = 0.01864034
eigenvalues EBANDS = -2328.66792843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.40334532 eV
energy without entropy = -407.42198566 energy(sigma->0) = -407.40955876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17368
total energy-change (2. order) :-0.1504859E+01 (-0.1827198E-01)
number of electron 674.0000011 magnetization 3.7548196
augmentation part 200.2518799 magnetization 3.2332123
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.118919 electrons x Angstroem
Tr[quadrupol] -14421.285214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -9.159476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84399E+00 rms(broyden)= 0.84226E+00
rms(prec ) = 0.85812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
19.0588 3.7467 3.7467 2.0615 1.6431 1.6431 1.7157 1.7157 1.3767 1.3767
0.7862 0.7862 0.8045 0.8045 0.7078 0.7078 0.4595 0.4595 0.6255 0.5443
0.5443 0.5023 0.5023 0.3709 0.3709 0.3914 0.3914 0.3794 0.1271 0.3089
0.2941 0.2941 0.2553 0.2469 0.2359 0.2264 0.0936 0.1105 0.1956 0.1851
0.1897 0.1889 0.1729 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.49238082
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403053.72091211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54842218
PAW double counting = 61786.82914678 -60164.58098201
entropy T*S EENTRO = 0.00411732
eigenvalues EBANDS = -2422.32000248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.90820401 eV
energy without entropy = -408.91232133 energy(sigma->0) = -408.90957645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15137
total energy-change (2. order) :-0.1204591E+01 (-0.1942531E-01)
number of electron 674.0000011 magnetization 8.9382984
augmentation part 200.2530648 magnetization 8.6310375
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.130427 electrons x Angstroem
Tr[quadrupol] -14421.533815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000498 eV
added-field ion interaction -9.267569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81235E+00 rms(broyden)= 0.81227E+00
rms(prec ) = 0.83458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
12.4409 3.2709 3.2709 2.1136 1.7283 1.7283 1.6278 1.1575 0.6009 0.6009
0.8060 0.8060 0.6525 0.6525 0.7112 0.2416 0.2416 0.5190 0.5190 0.5425
0.5425 0.4499 0.4499 0.3755 0.3755 0.3687 0.1083 0.1231 0.3197 0.2968
0.2968 0.2461 0.2371 0.2301 0.1952 0.1903 0.1865 0.1865 0.1753 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.38420444
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403055.75069394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80841352
PAW double counting = 61770.55628989 -60148.25942893
entropy T*S EENTRO = 0.00355395
eigenvalues EBANDS = -2420.69475945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11279503 eV
energy without entropy = -410.11634899 energy(sigma->0) = -410.11397968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17830
total energy-change (2. order) : 0.2043035E+01 (-0.4174944E-01)
number of electron 674.0000011 magnetization 8.5731415
augmentation part 200.4154609 magnetization 6.9705641
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.069747 electrons x Angstroem
Tr[quadrupol] -14419.318710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 4.539728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93694E+00 rms(broyden)= 0.93684E+00
rms(prec ) = 0.95097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9744
12.4345 3.3736 3.3736 2.0796 1.7429 1.7429 1.6349 1.1511 0.8152 0.8152
0.5157 0.5157 0.6513 0.6513 0.7275 0.3033 0.3033 0.5168 0.5168 0.5438
0.5438 0.0079 0.4513 0.4513 0.3761 0.3761 0.3661 0.1094 0.1242 0.3196
0.2970 0.2970 0.2467 0.2371 0.2301 0.1952 0.1903 0.1865 0.1865 0.1749
0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.19185638
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403006.84054182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15220861
PAW double counting = 61872.24137505 -60250.71859308
entropy T*S EENTRO = 0.00857851
eigenvalues EBANDS = -2481.94426962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.06976048 eV
energy without entropy = -408.07833898 energy(sigma->0) = -408.07261998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12469
total energy-change (2. order) :-0.6781846E-01 (-0.7665521E-03)
number of electron 674.0000011 magnetization 6.6222465
augmentation part 200.3472973 magnetization 5.2659706
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.057990 electrons x Angstroem
Tr[quadrupol] -14419.373964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 3.601453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87224E+00 rms(broyden)= 0.87222E+00
rms(prec ) = 0.88084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0051
14.4805 3.0589 3.0589 2.1434 2.1434 1.6673 1.6673 1.0231 0.6033 0.6033
0.8229 0.8229 0.6257 0.6257 0.7366 0.3903 0.3903 0.5486 0.5486 0.5080
0.5080 0.4537 0.4537 0.3796 0.3796 0.3729 0.1100 0.1100 0.1107 0.3192
0.2977 0.2977 0.1325 0.2466 0.2375 0.2307 0.1739 0.1739 0.1951 0.1863
0.1863 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.25362591
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403007.41584515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12086933
PAW double counting = 61866.21805440 -60244.70710746
entropy T*S EENTRO = 0.01001399
eigenvalues EBANDS = -2480.45681545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.13757894 eV
energy without entropy = -408.14759293 energy(sigma->0) = -408.14091694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16074
total energy-change (2. order) :-0.1933440E+01 (-0.3691049E-01)
number of electron 674.0000011 magnetization 4.9276145
augmentation part 200.3264702 magnetization 3.9980835
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.074702 electrons x Angstroem
Tr[quadrupol] -14419.208270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction 4.416464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78604E+00 rms(broyden)= 0.78602E+00
rms(prec ) = 0.79317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
16.1983 2.7500 2.7500 2.2868 2.2868 1.5557 1.5557 0.9493 0.9493 1.1116
0.7311 0.7311 0.7542 0.7542 0.4069 0.4069 0.6899 0.5324 0.5324 0.4707
0.4707 0.4615 0.4615 0.3280 0.3280 0.3860 0.3860 0.0847 0.1103 0.1221
0.3363 0.3132 0.2922 0.2735 0.2457 0.2368 0.2300 0.1953 0.1901 0.1881
0.1859 0.1756 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.06857173
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402996.14806347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84533431
PAW double counting = 61855.10626008 -60233.68811982
entropy T*S EENTRO = 0.00634347
eigenvalues EBANDS = -2493.10097059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07101882 eV
energy without entropy = -410.07736229 energy(sigma->0) = -410.07313331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15893
total energy-change (2. order) :-0.6438864E+00 (-0.7910286E-02)
number of electron 674.0000011 magnetization 3.0147995
augmentation part 200.3296641 magnetization 2.4365749
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.073443 electrons x Angstroem
Tr[quadrupol] -14419.097379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction 4.122926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74278E+00 rms(broyden)= 0.74278E+00
rms(prec ) = 0.75006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
18.6959 2.7090 2.7090 2.9329 1.8644 1.8644 1.8693 1.1013 1.1013 1.1556
0.8400 0.8400 0.7271 0.7271 0.3291 0.3291 0.6124 0.6124 0.4233 0.4233
0.5501 0.5501 0.4214 0.4214 0.4837 0.4310 0.0849 0.3646 0.3646 0.1109
0.1248 0.3237 0.2955 0.2955 0.2523 0.2421 0.2421 0.2316 0.1741 0.1741
0.1951 0.1867 0.1867 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.77503859
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402988.03801058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35702783
PAW double counting = 61846.83851099 -60225.55844105
entropy T*S EENTRO = 0.00239089
eigenvalues EBANDS = -2500.93104742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71490524 eV
energy without entropy = -410.71729614 energy(sigma->0) = -410.71570221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16393
total energy-change (2. order) :-0.8797461E+00 (-0.1761045E-01)
number of electron 674.0000011 magnetization 2.0552319
augmentation part 200.3477150 magnetization 1.9047650
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.120478 electrons x Angstroem
Tr[quadrupol] -14418.537991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction 6.763303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70925E+00 rms(broyden)= 0.70924E+00
rms(prec ) = 0.72147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
11.8402 2.0585 2.0585 1.9479 1.9479 2.0651 2.0651 1.2652 0.9344 0.9344
0.8019 0.7314 0.7314 0.7094 0.2738 0.2738 0.5206 0.5206 0.4774 0.4510
0.3994 0.3994 0.0905 0.1322 0.1322 0.3048 0.3048 0.3387 0.3387 0.3366
0.2973 0.2973 0.2104 0.1727 0.1761 0.1905 0.1905 0.1954 0.2346 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.41514884
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402966.08127589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81316340
PAW double counting = 61838.48571015 -60217.36511208
entropy T*S EENTRO = 0.00102164
eigenvalues EBANDS = -2525.70293290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59465135 eV
energy without entropy = -411.59567299 energy(sigma->0) = -411.59499189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17377
total energy-change (2. order) :-0.5846903E+00 (-0.4155868E-01)
number of electron 674.0000011 magnetization 1.3687911
augmentation part 200.3028623 magnetization 1.4705356
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.068857 electrons x Angstroem
Tr[quadrupol] -14418.758670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 3.865483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66021E+00 rms(broyden)= 0.66019E+00
rms(prec ) = 0.66795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
14.2652 1.9624 1.9624 2.0794 2.0794 1.9327 1.9327 1.2332 0.9421 0.9421
0.8028 0.8028 0.8169 0.7110 0.2941 0.2941 0.5324 0.5324 0.4807 0.4807
0.4030 0.4030 0.0918 0.1286 0.1286 0.3230 0.3230 0.3450 0.3359 0.3359
0.2943 0.2943 0.2511 0.2500 0.2285 0.1730 0.1755 0.1949 0.1949 0.1913
0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.51761552
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402978.80483516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58022911
PAW double counting = 61827.38459451 -60206.39628632
entropy T*S EENTRO = 0.00311644
eigenvalues EBANDS = -2510.30340127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.17934166 eV
energy without entropy = -412.18245810 energy(sigma->0) = -412.18038048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16605
total energy-change (2. order) :-0.8185477E+00 (-0.1804163E-01)
number of electron 674.0000011 magnetization 1.0295186
augmentation part 200.3516382 magnetization 1.2952866
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.140852 electrons x Angstroem
Tr[quadrupol] -14417.861081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000580 eV
added-field ion interaction 7.486827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63965E+00 rms(broyden)= 0.63965E+00
rms(prec ) = 0.64788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
15.5550 1.8974 1.8974 2.2009 1.9262 1.7206 1.7206 1.1772 1.1772 1.0664
1.0664 0.8463 0.8463 0.7228 0.5647 0.5647 0.2450 0.2450 0.4716 0.4716
0.4850 0.4034 0.4034 0.3525 0.3525 0.0920 0.1262 0.1262 0.3383 0.3202
0.3174 0.2897 0.2551 0.2551 0.2407 0.2407 0.2035 0.1741 0.1732 0.1850
0.1910 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.13851755
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402949.88180384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14794551
PAW double counting = 61812.39720494 -60191.38955228
entropy T*S EENTRO = 0.00385370
eigenvalues EBANDS = -2543.25368046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99788939 eV
energy without entropy = -413.00174310 energy(sigma->0) = -412.99917396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15484
total energy-change (2. order) :-0.9999191E+00 (-0.6139998E-01)
number of electron 674.0000011 magnetization 0.6571178
augmentation part 200.3554139 magnetization 1.0038381
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.192975 electrons x Angstroem
Tr[quadrupol] -14417.096772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001089 eV
added-field ion interaction 10.257369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61319E+00 rms(broyden)= 0.61318E+00
rms(prec ) = 0.62183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
16.3842 2.3111 1.8562 1.8562 1.7550 1.3412 1.3412 1.4218 1.4218 1.2819
1.2819 0.8453 0.8453 0.6772 0.6772 0.7238 0.2240 0.2240 0.5111 0.5111
0.5623 0.4878 0.3658 0.3658 0.3747 0.3747 0.0926 0.1259 0.1259 0.3413
0.3154 0.3154 0.2819 0.2819 0.1735 0.1735 0.1986 0.1911 0.1871 0.1871
0.2505 0.2382 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.90855076
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402930.04518927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73806063
PAW double counting = 61804.73780056 -60183.71369707
entropy T*S EENTRO = 0.00440021
eigenvalues EBANDS = -2566.46735986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99780853 eV
energy without entropy = -414.00220874 energy(sigma->0) = -413.99927527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15527
total energy-change (2. order) :-0.8301848E+00 (-0.8418758E-01)
number of electron 674.0000011 magnetization 0.6898814
augmentation part 200.3426246 magnetization 1.0945448
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.209912 electrons x Angstroem
Tr[quadrupol] -14416.814144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001289 eV
added-field ion interaction 11.157649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55547E+00 rms(broyden)= 0.55545E+00
rms(prec ) = 0.56448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
16.5294 1.8931 1.8931 2.3523 1.6122 1.6122 1.7307 1.7307 1.6992 1.0404
1.0404 0.8446 0.8446 0.7377 0.7377 0.7239 0.2471 0.2471 0.5164 0.5164
0.5596 0.4884 0.3807 0.3807 0.0914 0.1298 0.1298 0.3482 0.3482 0.3364
0.3364 0.3141 0.2944 0.2944 0.2758 0.2527 0.2380 0.2354 0.1982 0.1897
0.1897 0.1898 0.1732 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.80863071
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402925.35769727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46071906
PAW double counting = 61790.46302201 -60169.41406141
entropy T*S EENTRO = 0.00523818
eigenvalues EBANDS = -2572.63347014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82799337 eV
energy without entropy = -414.83323156 energy(sigma->0) = -414.82973943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15566
total energy-change (2. order) :-0.4811912E+00 (-0.3472537E-01)
number of electron 674.0000011 magnetization 0.7746396
augmentation part 200.3312366 magnetization 1.1609683
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.204042 electrons x Angstroem
Tr[quadrupol] -14416.732450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001218 eV
added-field ion interaction 10.845594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49327E+00 rms(broyden)= 0.49326E+00
rms(prec ) = 0.50175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
8.6672 3.0247 1.8445 1.8445 1.3938 1.3938 1.5302 1.5302 1.0140 1.0140
0.6531 0.6531 0.7184 0.7184 0.2813 0.2813 0.5564 0.5564 0.4494 0.4494
0.4476 0.4476 0.3973 0.0937 0.3736 0.1298 0.1298 0.3341 0.2648 0.2648
0.2874 0.1730 0.1780 0.1941 0.1888 0.1888 0.2711 0.2569 0.2320 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.49664714
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402926.91863320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22823959
PAW double counting = 61773.19032252 -60152.09664294
entropy T*S EENTRO = 0.00462107
eigenvalues EBANDS = -2571.05336427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30918460 eV
energy without entropy = -415.31380567 energy(sigma->0) = -415.31072495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15653
total energy-change (2. order) :-0.3936762E+00 (-0.1668853E-01)
number of electron 674.0000011 magnetization 0.3642854
augmentation part 200.3402825 magnetization 0.7208610
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.244434 electrons x Angstroem
Tr[quadrupol] -14416.167257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001748 eV
added-field ion interaction 12.992627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48231E+00 rms(broyden)= 0.48231E+00
rms(prec ) = 0.49137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8477
9.1234 3.1121 1.8481 1.8481 1.4682 1.4682 1.4938 1.4938 1.0180 1.0180
0.3928 0.3928 0.5678 0.5678 0.7273 0.7273 0.5539 0.5539 0.4608 0.4608
0.4532 0.4532 0.4201 0.4201 0.3667 0.0914 0.1138 0.3212 0.2926 0.1734
0.1734 0.2724 0.2610 0.2486 0.2486 0.2310 0.1976 0.1881 0.1881 0.1720
0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.64314965
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402913.60167719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99817701
PAW double counting = 61768.62470554 -60147.47365871
entropy T*S EENTRO = 0.00329465
eigenvalues EBANDS = -2586.73647722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70286079 eV
energy without entropy = -415.70615543 energy(sigma->0) = -415.70395900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14414
total energy-change (2. order) :-0.1653550E+00 (-0.5319020E-02)
number of electron 674.0000011 magnetization -0.3392785
augmentation part 200.3437267 magnetization 0.0826124
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.260137 electrons x Angstroem
Tr[quadrupol] -14415.955412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001980 eV
added-field ion interaction 13.827286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45110E+00 rms(broyden)= 0.45110E+00
rms(prec ) = 0.46100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
9.9847 3.0547 1.9248 1.9248 1.2667 1.2667 1.4316 1.4316 0.6953 0.6953
1.0395 1.0395 0.7354 0.7354 0.5551 0.5551 0.4269 0.4269 0.5204 0.5204
0.4496 0.4496 0.4545 0.4545 0.0922 0.3650 0.1192 0.1471 0.3211 0.2269
0.2269 0.1737 0.1762 0.1899 0.1899 0.1986 0.2921 0.2384 0.2384 0.2720
0.2720 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.47757737
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402907.65832534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93114480
PAW double counting = 61764.32660992 -60143.19964309
entropy T*S EENTRO = 0.00424423
eigenvalues EBANDS = -2593.58944913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86821575 eV
energy without entropy = -415.87245998 energy(sigma->0) = -415.86963049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15633
total energy-change (2. order) :-0.2870612E+00 (-0.8834246E-02)
number of electron 674.0000011 magnetization -0.4098452
augmentation part 200.3565783 magnetization 0.1187931
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.323497 electrons x Angstroem
Tr[quadrupol] -14415.079317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003062 eV
added-field ion interaction 17.195114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38973E+00 rms(broyden)= 0.38973E+00
rms(prec ) = 0.40267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
10.0791 2.8948 2.0676 2.0676 1.6451 1.6451 1.3471 1.3471 0.8685 0.8685
1.0252 0.8779 0.7448 0.7448 0.7345 0.7345 0.5619 0.5619 0.2898 0.2898
0.4740 0.4740 0.4416 0.4416 0.0937 0.3649 0.3649 0.1304 0.1304 0.3163
0.3163 0.2065 0.1736 0.1762 0.1811 0.1903 0.1903 0.2394 0.2832 0.2832
0.2855 0.2612 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.84432357
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402885.90759988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80979124
PAW double counting = 61758.34490164 -60137.23195615
entropy T*S EENTRO = 0.00507135
eigenvalues EBANDS = -2618.85943424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15527698 eV
energy without entropy = -416.16034834 energy(sigma->0) = -416.15696744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16749
total energy-change (2. order) :-0.3764373E+00 (-0.2284264E-01)
number of electron 674.0000011 magnetization -0.9039123
augmentation part 200.3744758 magnetization -0.4335533
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.464972 electrons x Angstroem
Tr[quadrupol] -14413.490850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006325 eV
added-field ion interaction 27.489659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32382E+00 rms(broyden)= 0.32381E+00
rms(prec ) = 0.34441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
10.2721 2.5647 2.3286 2.3286 1.7495 1.7495 1.3177 1.3177 0.8568 0.8568
1.0202 1.0202 0.7317 0.7317 0.7399 0.7399 0.5631 0.5631 0.3178 0.3178
0.4593 0.4593 0.4756 0.4756 0.3999 0.3999 0.0930 0.3664 0.1309 0.1309
0.3131 0.2928 0.2819 0.2471 0.2471 0.2607 0.2507 0.2380 0.2057 0.1730
0.1780 0.1829 0.1899 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.13560534
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402847.07692203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67453515
PAW double counting = 61750.04604890 -60128.87391020
entropy T*S EENTRO = 0.00378303
eigenvalues EBANDS = -2668.28048000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53171432 eV
energy without entropy = -416.53549735 energy(sigma->0) = -416.53297533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15033
total energy-change (2. order) :-0.1229586E+00 (-0.3775295E-02)
number of electron 674.0000011 magnetization 0.7295570
augmentation part 200.4093367 magnetization 1.2841343
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.538695 electrons x Angstroem
Tr[quadrupol] -14412.645271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008490 eV
added-field ion interaction 33.455494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33135E+00 rms(broyden)= 0.33134E+00
rms(prec ) = 0.35609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
8.6421 2.1618 2.0549 2.0549 1.3697 1.3697 1.1314 1.1314 1.2701 1.2701
0.5453 0.5453 0.7937 0.7048 0.5883 0.5883 0.5124 0.5124 0.5308 0.5308
0.3527 0.3527 0.3783 0.3783 0.3611 0.0833 0.1223 0.1223 0.3177 0.2958
0.1721 0.1758 0.1758 0.1883 0.2074 0.2261 0.2261 0.2674 0.2511 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.09927543
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402821.21108961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65443999
PAW double counting = 61746.70964747 -60125.55625158
entropy T*S EENTRO = 0.00429143
eigenvalues EBANDS = -2700.19461152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65467291 eV
energy without entropy = -416.65896433 energy(sigma->0) = -416.65610338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15118
total energy-change (2. order) : 0.3560092E-02 (-0.1889916E-02)
number of electron 674.0000011 magnetization 0.4301459
augmentation part 200.3958102 magnetization 0.6178700
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.591003 electrons x Angstroem
Tr[quadrupol] -14412.002313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010218 eV
added-field ion interaction 34.940693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27804E+00 rms(broyden)= 0.27803E+00
rms(prec ) = 0.30783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8222
8.5832 2.2026 2.0251 2.0251 1.4442 1.4442 1.2938 1.2938 1.1413 1.1413
0.5755 0.5755 0.7939 0.7045 0.5715 0.5715 0.5475 0.5475 0.5111 0.5111
0.3305 0.3305 0.3699 0.3699 0.0828 0.1201 0.1201 0.3444 0.3289 0.3289
0.2928 0.2567 0.2567 0.2638 0.2570 0.2305 0.1998 0.1726 0.1804 0.1820
0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.58274602
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402811.41319840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76766278
PAW double counting = 61774.15178550 -60152.92773396
entropy T*S EENTRO = 0.00032045
eigenvalues EBANDS = -2711.65232070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65111282 eV
energy without entropy = -416.65143326 energy(sigma->0) = -416.65121963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.8043080E-02 (-0.5009092E-03)
number of electron 674.0000011 magnetization -0.1089578
augmentation part 200.3890057 magnetization 0.1453274
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.572464 electrons x Angstroem
Tr[quadrupol] -14412.248459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009587 eV
added-field ion interaction 33.844656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26051E+00 rms(broyden)= 0.26051E+00
rms(prec ) = 0.29161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
8.3256 1.7305 1.7305 2.1722 1.9672 1.9672 1.5135 1.1675 1.1675 1.3001
0.5917 0.5917 0.8296 0.3086 0.3086 0.4885 0.4885 0.6119 0.6119 0.6439
0.5943 0.5943 0.4794 0.4794 0.0827 0.1245 0.1245 0.3574 0.3574 0.3231
0.1727 0.1744 0.1870 0.1891 0.1997 0.2143 0.2932 0.2932 0.2610 0.2610
0.2633 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.48733954
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402815.92778050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72436023
PAW double counting = 61774.81578467 -60153.60252764
entropy T*S EENTRO = 0.00080285
eigenvalues EBANDS = -2705.99676053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65915590 eV
energy without entropy = -416.65995874 energy(sigma->0) = -416.65942351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12348
total energy-change (2. order) :-0.2117968E-01 (-0.6199183E-03)
number of electron 674.0000011 magnetization -0.4051118
augmentation part 200.3877055 magnetization -0.0522265
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.565324 electrons x Angstroem
Tr[quadrupol] -14412.154223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009350 eV
added-field ion interaction 33.422550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25245E+00 rms(broyden)= 0.25245E+00
rms(prec ) = 0.28358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8277
8.2694 1.7938 1.7938 2.1822 1.9810 1.9810 1.6141 1.2671 1.2671 1.1600
0.6317 0.6317 0.8682 0.2983 0.2983 0.6882 0.6882 0.6544 0.4895 0.4895
0.5667 0.5667 0.4833 0.4833 0.0824 0.1249 0.1249 0.3882 0.3491 0.3491
0.2099 0.1725 0.1753 0.1793 0.1889 0.1889 0.3123 0.2535 0.2535 0.2556
0.2556 0.2948 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.06547079
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402811.85145819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64203948
PAW double counting = 61769.49417133 -60148.27229745
entropy T*S EENTRO = 0.00184607
eigenvalues EBANDS = -2709.59973309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68033557 eV
energy without entropy = -416.68218164 energy(sigma->0) = -416.68095093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13315
total energy-change (2. order) :-0.1849418E-01 (-0.1427906E-02)
number of electron 674.0000011 magnetization -1.0024011
augmentation part 200.3960204 magnetization -0.6126274
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.582757 electrons x Angstroem
Tr[quadrupol] -14411.833795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009935 eV
added-field ion interaction 34.453219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25586E+00 rms(broyden)= 0.25586E+00
rms(prec ) = 0.28944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8218
8.2104 2.1745 2.1745 2.2196 1.7081 1.7081 1.5082 1.2643 1.2643 0.5826
0.5826 0.9474 0.8951 0.8951 0.3772 0.3772 0.7030 0.7030 0.5295 0.5295
0.4929 0.4929 0.5380 0.4618 0.4618 0.0829 0.1210 0.1210 0.3466 0.3466
0.3514 0.3170 0.1723 0.1762 0.1799 0.1799 0.2065 0.1902 0.2962 0.2400
0.2400 0.2600 0.2600 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.09555498
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402802.95979274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62242098
PAW double counting = 61768.40540301 -60147.16892340
entropy T*S EENTRO = 0.00213310
eigenvalues EBANDS = -2719.53525119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69882975 eV
energy without entropy = -416.70096286 energy(sigma->0) = -416.69954079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13690
total energy-change (2. order) :-0.1706081E-01 (-0.1726177E-02)
number of electron 674.0000011 magnetization 0.4468862
augmentation part 200.4099518 magnetization 0.9465583
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.602234 electrons x Angstroem
Tr[quadrupol] -14411.480448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010610 eV
added-field ion interaction 35.604682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28349E+00 rms(broyden)= 0.28349E+00
rms(prec ) = 0.31810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8172
9.2020 2.1699 1.3978 1.3978 1.3837 1.2411 1.2411 1.2178 1.2178 0.5365
0.5365 0.9121 0.8012 0.8012 0.8493 0.6720 0.6720 0.4255 0.4255 0.5248
0.5248 0.4677 0.0869 0.0869 0.3466 0.3466 0.3236 0.3236 0.1487 0.1487
0.3014 0.2724 0.2523 0.2523 0.2550 0.2014 0.2014 0.1766 0.1754 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.24634238
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402791.96057699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60795862
PAW double counting = 61768.97433597 -60147.75332470
entropy T*S EENTRO = 0.00318136
eigenvalues EBANDS = -2731.67343269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71589056 eV
energy without entropy = -416.71907192 energy(sigma->0) = -416.71695102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15227
total energy-change (2. order) :-0.1119418E+00 (-0.1981010E-02)
number of electron 674.0000011 magnetization -0.3135657
augmentation part 200.3967717 magnetization -0.1462503
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.617142 electrons x Angstroem
Tr[quadrupol] -14411.186003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011142 eV
added-field ion interaction 38.327417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28932E+00 rms(broyden)= 0.28932E+00
rms(prec ) = 0.31631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
9.7338 2.2562 1.8710 1.8710 1.3679 1.3679 1.3361 1.0890 1.0890 0.9906
0.8136 0.8136 0.5065 0.5065 0.7959 0.5712 0.5712 0.5661 0.5661 0.4301
0.4301 0.4668 0.1008 0.1008 0.3319 0.3319 0.3490 0.3490 0.1394 0.3131
0.2666 0.2666 0.2665 0.2414 0.2414 0.2311 0.2109 0.1753 0.1753 0.1754
0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.96854578
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402788.49961603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44450972
PAW double counting = 61762.02504956 -60140.66306864
entropy T*S EENTRO = 0.00005935
eigenvalues EBANDS = -2737.94293759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82783236 eV
energy without entropy = -416.82789171 energy(sigma->0) = -416.82785215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13568
total energy-change (2. order) : 0.3395835E-02 (-0.1435770E-02)
number of electron 674.0000011 magnetization -0.4650866
augmentation part 200.3788007 magnetization -0.1755566
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.544890 electrons x Angstroem
Tr[quadrupol] -14411.798111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008686 eV
added-field ion interaction 33.840197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24869E+00 rms(broyden)= 0.24868E+00
rms(prec ) = 0.27436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
9.7833 2.2841 1.9193 1.9193 1.5006 1.5006 1.2325 1.0454 1.0454 1.0995
0.8324 0.8324 0.4464 0.4464 0.7969 0.5929 0.5929 0.4558 0.4558 0.5354
0.5354 0.5011 0.4312 0.1130 0.1130 0.1338 0.3450 0.3318 0.3318 0.2679
0.2679 0.3129 0.2782 0.2536 0.2536 0.2490 0.2268 0.1982 0.1778 0.1778
0.1754 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.48378204
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402801.47570110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30615162
PAW double counting = 61757.15022606 -60135.80250416
entropy T*S EENTRO = 0.00127334
eigenvalues EBANDS = -2720.32728982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82443653 eV
energy without entropy = -416.82570987 energy(sigma->0) = -416.82486098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) : 0.1447231E-01 (-0.2883569E-03)
number of electron 674.0000011 magnetization -0.3065306
augmentation part 200.3692818 magnetization -0.0118507
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.510793 electrons x Angstroem
Tr[quadrupol] -14412.060538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007633 eV
added-field ion interaction 31.722638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24044E+00 rms(broyden)= 0.24044E+00
rms(prec ) = 0.26388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
9.6566 2.3698 2.0988 2.0988 1.6612 1.6612 0.9952 0.9952 1.1546 1.1546
1.0189 1.0189 0.4868 0.4868 0.7552 0.7552 0.5594 0.5594 0.6132 0.6132
0.4723 0.4723 0.4464 0.4464 0.1028 0.1028 0.3446 0.3309 0.3309 0.1453
0.1696 0.1696 0.1754 0.1763 0.2010 0.2010 0.3105 0.2840 0.2840 0.2518
0.2518 0.2570 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.36727615
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402808.76117835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27140075
PAW double counting = 61754.14792153 -60132.80290060
entropy T*S EENTRO = 0.00138350
eigenvalues EBANDS = -2710.87349268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80996421 eV
energy without entropy = -416.81134771 energy(sigma->0) = -416.81042538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13779
total energy-change (2. order) : 0.9296254E-02 (-0.1227863E-02)
number of electron 674.0000011 magnetization -0.1918286
augmentation part 200.3444717 magnetization 0.0355741
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.442652 electrons x Angstroem
Tr[quadrupol] -14412.575375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005732 eV
added-field ion interaction 27.490770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20308E+00 rms(broyden)= 0.20308E+00
rms(prec ) = 0.22407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
10.1867 2.5897 2.4852 2.4852 1.5983 1.5983 1.2562 1.2562 1.0606 1.0606
0.9570 0.9206 0.8635 0.8635 0.5266 0.5266 0.6227 0.6227 0.5845 0.5845
0.4575 0.4575 0.4839 0.4456 0.1056 0.1056 0.3682 0.3236 0.3236 0.3295
0.1411 0.1730 0.1730 0.1754 0.1764 0.2006 0.2006 0.3044 0.2840 0.2840
0.2497 0.2497 0.2577 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.13730898
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402824.26754289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20961177
PAW double counting = 61755.59265634 -60134.25090964
entropy T*S EENTRO = 0.00101408
eigenvalues EBANDS = -2691.06243210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80066796 eV
energy without entropy = -416.80168204 energy(sigma->0) = -416.80100599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14487
total energy-change (2. order) : 0.2338024E-01 (-0.1424153E-02)
number of electron 674.0000011 magnetization 0.1612989
augmentation part 200.3220460 magnetization 0.3430573
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.365660 electrons x Angstroem
Tr[quadrupol] -14413.198458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003912 eV
added-field ion interaction 23.800193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17307E+00 rms(broyden)= 0.17307E+00
rms(prec ) = 0.19191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7442
4.3391 2.2760 2.2760 1.8648 1.8648 1.2691 0.9592 0.9592 1.1269 0.9780
0.8632 0.8632 0.6274 0.6274 0.8085 0.8085 0.6696 0.6696 0.5618 0.4600
0.3610 0.3610 0.0970 0.0970 0.3732 0.3354 0.3354 0.2964 0.2964 0.2946
0.2614 0.2491 0.2491 0.2457 0.2041 0.1599 0.1599 0.1732 0.1732 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.44855258
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402841.84204245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14578501
PAW double counting = 61752.12025506 -60130.80021606
entropy T*S EENTRO = 0.00080945
eigenvalues EBANDS = -2669.69005681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77728772 eV
energy without entropy = -416.77809717 energy(sigma->0) = -416.77755754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16814
total energy-change (2. order) : 0.7030866E-02 (-0.1198023E-01)
number of electron 674.0000011 magnetization 0.2375042
augmentation part 200.2736845 magnetization 0.3660909
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.181980 electrons x Angstroem
Tr[quadrupol] -14415.033191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000969 eV
added-field ion interaction 12.387749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11447E+00 rms(broyden)= 0.11446E+00
rms(prec ) = 0.12920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7404
4.2286 2.2458 2.2458 1.9640 1.9640 0.9926 0.9926 1.2600 1.1212 1.0112
0.8737 0.8737 0.6325 0.6325 0.8393 0.8393 0.6450 0.6450 0.5660 0.4743
0.4743 0.0961 0.0961 0.3337 0.3337 0.3710 0.2537 0.2537 0.3208 0.3208
0.2847 0.2847 0.1818 0.1818 0.2683 0.2559 0.2509 0.2312 0.1718 0.1718
0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.03905148
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402893.97617223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00333895
PAW double counting = 61740.06014376 -60118.76304997
entropy T*S EENTRO = 0.00051636
eigenvalues EBANDS = -2605.97371069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77025686 eV
energy without entropy = -416.77077321 energy(sigma->0) = -416.77042898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) : 0.1169198E-01 (-0.2692360E-03)
number of electron 674.0000011 magnetization 0.3737927
augmentation part 200.2673533 magnetization 0.4842548
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.159618 electrons x Angstroem
Tr[quadrupol] -14415.188629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000745 eV
added-field ion interaction 11.341759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11196E+00 rms(broyden)= 0.11196E+00
rms(prec ) = 0.12575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
3.8849 2.2187 2.2187 2.1971 2.1971 1.4579 1.0967 1.0967 1.1080 1.1080
0.9635 0.6348 0.6348 0.8493 0.8493 0.7332 0.6742 0.6742 0.6305 0.5382
0.4805 0.3725 0.3725 0.0983 0.0983 0.3588 0.3345 0.3345 0.2873 0.2873
0.1639 0.1639 0.1734 0.1734 0.1746 0.1962 0.2880 0.2674 0.2674 0.2478
0.2527 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.99328418
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402899.09354483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98439691
PAW double counting = 61736.70117746 -60115.39180862
entropy T*S EENTRO = 0.00077045
eigenvalues EBANDS = -2599.79246592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75856488 eV
energy without entropy = -416.75933533 energy(sigma->0) = -416.75882170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13337
total energy-change (2. order) :-0.7028399E-02 (-0.5742858E-03)
number of electron 674.0000011 magnetization 0.4321994
augmentation part 200.2547859 magnetization 0.4918115
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.103906 electrons x Angstroem
Tr[quadrupol] -14415.509792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 7.383094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10390E+00 rms(broyden)= 0.10390E+00
rms(prec ) = 0.11563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7523
3.2510 3.2510 2.1574 2.1574 2.2385 1.6245 0.9888 0.9888 1.1212 1.1212
0.9159 0.9159 0.9690 0.6244 0.6244 0.7355 0.7355 0.7240 0.6728 0.5595
0.4955 0.4179 0.4179 0.0976 0.0976 0.3798 0.2914 0.2914 0.3170 0.3170
0.1702 0.1702 0.1946 0.1946 0.1716 0.1716 0.1729 0.2882 0.2882 0.2550
0.2550 0.2602 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03504934
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402910.56196625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91993151
PAW double counting = 61732.89241877 -60111.56831125
entropy T*S EENTRO = 0.00053599
eigenvalues EBANDS = -2584.32287688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76559328 eV
energy without entropy = -416.76612927 energy(sigma->0) = -416.76577194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12970
total energy-change (2. order) :-0.1238492E-01 (-0.4441857E-03)
number of electron 674.0000011 magnetization 0.4614299
augmentation part 200.2433173 magnetization 0.4900526
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.052144 electrons x Angstroem
Tr[quadrupol] -14415.880818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 3.860695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93498E-01 rms(broyden)= 0.93496E-01
rms(prec ) = 0.10318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
4.1609 4.1609 2.0770 2.0770 1.7827 1.7827 0.9593 0.9593 1.1141 1.1141
0.9510 0.9510 0.9651 0.6509 0.6509 0.7730 0.7730 0.7695 0.6143 0.6143
0.5392 0.4431 0.4083 0.4083 0.0963 0.0963 0.2914 0.2914 0.3415 0.3160
0.3160 0.1568 0.1867 0.1867 0.1719 0.1719 0.1751 0.2100 0.2100 0.2888
0.2508 0.2565 0.2692 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.51288659
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402922.07053818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86306320
PAW double counting = 61731.63486579 -60110.30457172
entropy T*S EENTRO = 0.00062205
eigenvalues EBANDS = -2569.25393142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77797820 eV
energy without entropy = -416.77860025 energy(sigma->0) = -416.77818555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13394
total energy-change (2. order) :-0.1343746E-01 (-0.5326808E-03)
number of electron 674.0000011 magnetization 0.4400023
augmentation part 200.2316553 magnetization 0.4434960
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.007554 electrons x Angstroem
Tr[quadrupol] -14416.237803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.581826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82196E-01 rms(broyden)= 0.82194E-01
rms(prec ) = 0.90247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7653
4.9404 3.4991 1.8354 1.6254 1.6254 1.1061 1.1061 1.2963 0.6629 0.6629
1.0306 0.8421 0.8421 0.9035 0.9035 0.6924 0.6924 0.5614 0.4451 0.4451
0.4358 0.0986 0.0986 0.3837 0.1241 0.3326 0.3326 0.1673 0.1722 0.1750
0.1934 0.2110 0.2110 0.2955 0.2955 0.2923 0.2589 0.2589 0.2781 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07044277
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402934.39191300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80360725
PAW double counting = 61730.13283919 -60108.80264562
entropy T*S EENTRO = 0.00076381
eigenvalues EBANDS = -2552.44413555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79141565 eV
energy without entropy = -416.79217946 energy(sigma->0) = -416.79167026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14878
total energy-change (2. order) :-0.2558546E-01 (-0.1504403E-02)
number of electron 674.0000011 magnetization 0.3604683
augmentation part 200.2118554 magnetization 0.3448994
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.113405 electrons x Angstroem
Tr[quadrupol] -14416.886115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -9.411502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73630E-01 rms(broyden)= 0.73625E-01
rms(prec ) = 0.78213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7836
5.6200 3.6105 1.7532 1.7532 1.4407 1.4407 1.1256 1.1256 1.1176 0.9514
0.9514 0.8441 0.8441 0.6501 0.6501 0.7107 0.7107 0.6031 0.4554 0.4554
0.4741 0.0980 0.0980 0.4087 0.3823 0.3285 0.3285 0.1388 0.1677 0.1677
0.1748 0.1908 0.1908 0.2061 0.3201 0.2895 0.2895 0.2561 0.2561 0.2731
0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.24039286
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402956.93222245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70318956
PAW double counting = 61724.93645361 -60103.60983435
entropy T*S EENTRO = 0.00059744
eigenvalues EBANDS = -2520.99520328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81700111 eV
energy without entropy = -416.81759855 energy(sigma->0) = -416.81720026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12391
total energy-change (2. order) :-0.4061617E-01 (-0.2205241E-03)
number of electron 674.0000011 magnetization 0.2313332
augmentation part 200.2070601 magnetization 0.2185446
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.153486 electrons x Angstroem
Tr[quadrupol] -14417.092769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000689 eV
added-field ion interaction -13.653643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63806E-01 rms(broyden)= 0.63805E-01
rms(prec ) = 0.67291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8075
6.0359 3.9543 1.8681 1.8681 1.5336 1.5336 1.1556 1.1556 1.1868 0.8812
0.8812 0.9554 0.9554 0.6122 0.6122 0.7127 0.7127 0.7112 0.5412 0.4543
0.4543 0.0992 0.0992 0.4295 0.3863 0.3253 0.3253 0.1815 0.1815 0.3250
0.3250 0.1672 0.1696 0.1740 0.1938 0.1962 0.2114 0.2903 0.2577 0.2577
0.2745 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.99793867
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402964.97430324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64301781
PAW double counting = 61725.32979653 -60103.99549557
entropy T*S EENTRO = 0.00079663
eigenvalues EBANDS = -2508.69899360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85761729 eV
energy without entropy = -416.85841391 energy(sigma->0) = -416.85788283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12486
total energy-change (2. order) :-0.5222662E-01 (-0.2875990E-03)
number of electron 674.0000011 magnetization 0.1279163
augmentation part 200.2029550 magnetization 0.1315102
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.194858 electrons x Angstroem
Tr[quadrupol] -14417.254904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001111 eV
added-field ion interaction -18.496806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59849E-01 rms(broyden)= 0.59846E-01
rms(prec ) = 0.62561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8321
6.6708 4.1617 2.0089 2.0089 1.7032 1.7032 1.1205 1.1205 1.2453 1.0458
0.8750 0.8750 0.8480 0.8480 0.5875 0.5875 0.7095 0.7095 0.5612 0.4466
0.4466 0.4792 0.1023 0.1023 0.3879 0.3879 0.1429 0.3000 0.3000 0.1657
0.1694 0.1744 0.1937 0.1937 0.2091 0.2091 0.3174 0.2903 0.2903 0.2763
0.2763 0.2677 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.15435386
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402973.21358305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57054270
PAW double counting = 61724.41268805 -60103.06213730
entropy T*S EENTRO = 0.00086253
eigenvalues EBANDS = -2495.61219618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90984390 eV
energy without entropy = -416.91070644 energy(sigma->0) = -416.91013141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12792
total energy-change (2. order) :-0.5889449E-01 (-0.2904963E-03)
number of electron 674.0000011 magnetization 0.0626127
augmentation part 200.1965673 magnetization 0.0734714
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.236433 electrons x Angstroem
Tr[quadrupol] -14417.669257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001635 eV
added-field ion interaction -18.916129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53665E-01 rms(broyden)= 0.53662E-01
rms(prec ) = 0.55312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
7.3893 4.2604 2.2484 2.2484 1.7397 1.7397 1.3089 1.1255 1.1255 1.0948
0.8875 0.8875 0.9006 0.9006 0.6004 0.6004 0.7128 0.7128 0.6491 0.5244
0.4374 0.4374 0.1017 0.1017 0.4270 0.3839 0.2932 0.2932 0.3400 0.3400
0.1624 0.1624 0.1679 0.1692 0.1755 0.1924 0.1924 0.2074 0.2962 0.2911
0.2573 0.2573 0.2692 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.73450648
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402982.93718454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49358870
PAW double counting = 61724.17825206 -60102.81802047
entropy T*S EENTRO = 0.00093885
eigenvalues EBANDS = -2485.46044496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96873839 eV
energy without entropy = -416.96967724 energy(sigma->0) = -416.96905134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12476
total energy-change (2. order) :-0.4676868E-01 (-0.2251770E-03)
number of electron 674.0000011 magnetization 0.0774020
augmentation part 200.1895573 magnetization 0.0863439
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.275352 electrons x Angstroem
Tr[quadrupol] -14418.022906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002218 eV
added-field ion interaction -20.386813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39929E-01 rms(broyden)= 0.39928E-01
rms(prec ) = 0.40933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8082
6.8725 2.5947 2.5947 1.7702 1.7702 1.4406 1.0680 1.0680 1.0893 1.0893
0.9005 0.7710 0.7069 0.6770 0.5028 0.5028 0.6117 0.5175 0.5175 0.1986
0.1986 0.4308 0.4308 0.1162 0.3373 0.3162 0.3162 0.2699 0.2699 0.2925
0.2843 0.2568 0.2409 0.2031 0.2031 0.2014 0.1853 0.1759 0.1673 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.26323938
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402992.18478878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43509815
PAW double counting = 61725.31863279 -60103.94733135
entropy T*S EENTRO = 0.00090521
eigenvalues EBANDS = -2474.74088796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01550708 eV
energy without entropy = -417.01641229 energy(sigma->0) = -417.01580881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11847
total energy-change (2. order) :-0.1109206E-01 (-0.1389569E-03)
number of electron 674.0000011 magnetization 0.0418741
augmentation part 200.1833465 magnetization 0.0370424
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.306677 electrons x Angstroem
Tr[quadrupol] -14418.247520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002751 eV
added-field ion interaction -22.706079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25200E-01 rms(broyden)= 0.25197E-01
rms(prec ) = 0.26701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8140
7.1721 2.5302 2.5302 1.8805 1.8805 1.4805 1.0593 1.0593 1.1086 1.1086
0.9182 0.7805 0.7126 0.7126 0.7168 0.5078 0.5078 0.5402 0.5402 0.2362
0.2362 0.4199 0.4133 0.4133 0.1063 0.2650 0.2650 0.1734 0.1734 0.1662
0.1687 0.1836 0.1836 0.2044 0.3341 0.3099 0.3099 0.2370 0.2565 0.2886
0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.94344061
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -402999.49246871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42256433
PAW double counting = 61727.71867763 -60106.34177556
entropy T*S EENTRO = 0.00081916
eigenvalues EBANDS = -2465.11748209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02659914 eV
energy without entropy = -417.02741829 energy(sigma->0) = -417.02687219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.1713885E-02 (-0.3895090E-04)
number of electron 674.0000011 magnetization 0.0209123
augmentation part 200.1808657 magnetization 0.0184354
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.321274 electrons x Angstroem
Tr[quadrupol] -14418.385592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003020 eV
added-field ion interaction -23.786820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20102E-01 rms(broyden)= 0.20101E-01
rms(prec ) = 0.20561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
7.1376 3.1124 2.1902 1.9127 1.9127 1.5534 1.2237 1.0575 1.0575 1.0779
1.0779 0.8239 0.7616 0.7198 0.6668 0.6668 0.5318 0.5318 0.5209 0.5209
0.4276 0.4276 0.2309 0.2309 0.1060 0.1829 0.1829 0.3535 0.1663 0.1690
0.1724 0.1888 0.1888 0.2611 0.2611 0.3356 0.3285 0.2317 0.2882 0.2882
0.2567 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.86243140
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403003.65559156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41774994
PAW double counting = 61727.90015812 -60106.51754133
entropy T*S EENTRO = 0.00084897
eigenvalues EBANDS = -2459.87599406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02831302 eV
energy without entropy = -417.02916199 energy(sigma->0) = -417.02859601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10052
total energy-change (2. order) :-0.1144177E-03 (-0.1842089E-04)
number of electron 674.0000011 magnetization 0.0015678
augmentation part 200.1795812 magnetization 0.0023509
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.331247 electrons x Angstroem
Tr[quadrupol] -14418.496165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003210 eV
added-field ion interaction -24.525227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17946E-01 rms(broyden)= 0.17945E-01
rms(prec ) = 0.18388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8360
7.0921 3.6411 2.1134 1.8677 1.8677 1.7039 1.4911 1.0864 1.0864 1.0568
1.0568 0.8821 0.7552 0.7041 0.7041 0.6884 0.6580 0.5185 0.5185 0.4874
0.4349 0.4349 0.1916 0.1916 0.1052 0.3916 0.2955 0.2955 0.3338 0.3338
0.3274 0.1667 0.1683 0.1785 0.1785 0.1935 0.1935 0.2271 0.2271 0.2875
0.2875 0.2570 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.12383370
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403007.09067431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41883401
PAW double counting = 61727.95831831 -60106.57427914
entropy T*S EENTRO = 0.00083273
eigenvalues EBANDS = -2455.70491825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02842744 eV
energy without entropy = -417.02926017 energy(sigma->0) = -417.02870502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9652
total energy-change (2. order) :-0.8577690E-03 (-0.1314383E-04)
number of electron 674.0000011 magnetization -0.0011411
augmentation part 200.1790662 magnetization 0.0015925
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.339365 electrons x Angstroem
Tr[quadrupol] -14418.530748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003369 eV
added-field ion interaction -26.138822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15546E-01 rms(broyden)= 0.15546E-01
rms(prec ) = 0.15792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
7.1579 3.8354 2.3455 1.9284 1.9284 1.7092 1.5789 1.1015 1.1015 1.0385
1.0385 0.8931 0.7723 0.7312 0.7312 0.7009 0.6465 0.5122 0.5122 0.5049
0.5049 0.1905 0.1905 0.4481 0.4481 0.1040 0.3575 0.3575 0.2933 0.2933
0.3397 0.1684 0.1684 0.1695 0.1951 0.1951 0.1869 0.2302 0.2302 0.3089
0.2864 0.2864 0.2578 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.51007935
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403009.54392140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41997087
PAW double counting = 61727.57935918 -60106.19564783
entropy T*S EENTRO = 0.00084170
eigenvalues EBANDS = -2451.63959257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02928521 eV
energy without entropy = -417.03012691 energy(sigma->0) = -417.02956578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8800
total energy-change (2. order) :-0.5024695E-03 (-0.7060017E-05)
number of electron 674.0000011 magnetization -0.0340225
augmentation part 200.1779151 magnetization -0.0317294
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.345566 electrons x Angstroem
Tr[quadrupol] -14418.603575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003494 eV
added-field ion interaction -26.616469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12792E-01 rms(broyden)= 0.12792E-01
rms(prec ) = 0.12942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
4.4126 2.2719 2.2719 2.2560 1.5147 1.2994 1.1088 1.1088 1.0987 0.7858
0.7858 0.9166 0.9166 0.8002 0.7068 0.7068 0.5432 0.5019 0.5019 0.3526
0.3526 0.4258 0.4258 0.1954 0.1954 0.1433 0.1433 0.3566 0.1712 0.1712
0.1695 0.1994 0.2056 0.3256 0.3066 0.2871 0.2835 0.2835 0.2552 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.03230810
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403011.78505489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42016188
PAW double counting = 61727.26216208 -60105.87872419
entropy T*S EENTRO = 0.00084036
eigenvalues EBANDS = -2448.92110650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02978768 eV
energy without entropy = -417.03062804 energy(sigma->0) = -417.03006780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13348
total energy-change (2. order) : 0.5225507E-02 (-0.9675531E-04)
number of electron 674.0000011 magnetization -0.0286794
augmentation part 200.1726520 magnetization -0.0275118
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.374818 electrons x Angstroem
Tr[quadrupol] -14418.759744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004110 eV
added-field ion interaction -29.987834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89530E-02 rms(broyden)= 0.89479E-02
rms(prec ) = 0.99509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7663
5.1426 2.3327 2.2684 2.2684 1.6215 1.2659 1.2659 1.0681 1.0681 0.9684
0.8265 0.8265 0.8814 0.7986 0.7147 0.7147 0.6149 0.3442 0.3442 0.4893
0.4893 0.4367 0.4367 0.1094 0.1970 0.1970 0.3577 0.3497 0.3121 0.2879
0.2837 0.2837 0.2580 0.2580 0.2522 0.1574 0.2063 0.1916 0.1916 0.1686
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.66032715
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403018.80441492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41946563
PAW double counting = 61726.36008376 -60104.97334695
entropy T*S EENTRO = 0.00081222
eigenvalues EBANDS = -2438.52711454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02456217 eV
energy without entropy = -417.02537439 energy(sigma->0) = -417.02483291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7555
total energy-change (2. order) :-0.2691443E-02 (-0.3766360E-05)
number of electron 674.0000011 magnetization -0.0236964
augmentation part 200.1731972 magnetization -0.0220179
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.371524 electrons x Angstroem
Tr[quadrupol] -14418.767835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004038 eV
added-field ion interaction -29.724281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72898E-02 rms(broyden)= 0.72897E-02
rms(prec ) = 0.77400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7773
5.7388 2.3398 2.2893 2.2893 1.7173 1.2718 1.2718 1.0604 1.0604 1.0045
0.8509 0.8509 0.8586 0.8025 0.7642 0.7642 0.6274 0.5195 0.5195 0.2761
0.2761 0.4381 0.4381 0.2492 0.2492 0.1217 0.1390 0.3721 0.3551 0.3204
0.3204 0.2933 0.2818 0.2818 0.2611 0.2561 0.2183 0.1918 0.1918 0.1782
0.1676 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.92395215
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403018.80097131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41868888
PAW double counting = 61726.69598918 -60105.30968635
entropy T*S EENTRO = 0.00081790
eigenvalues EBANDS = -2438.79566955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02725361 eV
energy without entropy = -417.02807151 energy(sigma->0) = -417.02752625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7366
total energy-change (2. order) :-0.1704556E-02 (-0.2961619E-05)
number of electron 674.0000011 magnetization -0.0114605
augmentation part 200.1737942 magnetization -0.0095240
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.369384 electrons x Angstroem
Tr[quadrupol] -14418.710283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003992 eV
added-field ion interaction -30.655157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61766E-02 rms(broyden)= 0.61763E-02
rms(prec ) = 0.64728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
6.0159 2.5073 2.5073 2.3251 1.7364 1.3636 1.3636 1.0832 1.0832 1.0506
0.8372 0.8372 0.9205 0.8701 0.7854 0.7378 0.6180 0.6180 0.3317 0.3317
0.5058 0.5058 0.4353 0.4353 0.3958 0.3534 0.2173 0.2173 0.1438 0.1438
0.1752 0.1752 0.1677 0.1689 0.1996 0.1996 0.3050 0.2925 0.2925 0.2759
0.2759 0.2561 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.99312261
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403018.53442942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41794796
PAW double counting = 61726.97829022 -60105.59200752
entropy T*S EENTRO = 0.00082770
eigenvalues EBANDS = -2438.13233521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02895817 eV
energy without entropy = -417.02978587 energy(sigma->0) = -417.02923407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.1415170E-02 (-0.2718069E-05)
number of electron 674.0000011 magnetization -0.0067424
augmentation part 200.1740671 magnetization -0.0060766
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.369619 electrons x Angstroem
Tr[quadrupol] -14418.671392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003997 eV
added-field ion interaction -31.777473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50755E-02 rms(broyden)= 0.50754E-02
rms(prec ) = 0.54287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
6.2403 2.6591 2.6591 2.3456 1.7050 1.4885 1.4885 1.0903 1.0903 1.0458
0.9549 0.8085 0.8085 0.8239 0.7906 0.7906 0.6536 0.6536 0.3906 0.3906
0.5796 0.4735 0.4735 0.4084 0.4084 0.1084 0.3815 0.1981 0.1981 0.3515
0.1505 0.1673 0.1686 0.1736 0.1932 0.1932 0.2125 0.3052 0.2842 0.2842
0.2781 0.2781 0.2559 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.87080126
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403018.88839544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41695135
PAW double counting = 61727.47339383 -60106.08791660
entropy T*S EENTRO = 0.00083064
eigenvalues EBANDS = -2436.65566386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03037334 eV
energy without entropy = -417.03120398 energy(sigma->0) = -417.03065022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6135
total energy-change (2. order) :-0.5479264E-03 (-0.6236215E-06)
number of electron 674.0000011 magnetization 0.0126995
augmentation part 200.1741232 magnetization 0.0128766
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.371004 electrons x Angstroem
Tr[quadrupol] -14418.632671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004027 eV
added-field ion interaction -33.003457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43765E-02 rms(broyden)= 0.43764E-02
rms(prec ) = 0.46945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7616
4.8206 2.6271 2.1072 1.6771 1.6040 1.0764 1.0764 1.1189 1.0729 1.0103
1.0103 0.8425 0.8373 0.8373 0.6874 0.6460 0.4064 0.4064 0.5596 0.5596
0.4626 0.4288 0.3512 0.3512 0.1348 0.1661 0.1684 0.1724 0.1748 0.1995
0.1995 0.3588 0.3466 0.3413 0.2578 0.2567 0.2697 0.2697 0.2880 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.64478704
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403019.33756147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41663771
PAW double counting = 61727.70186044 -60106.31684051
entropy T*S EENTRO = 0.00082835
eigenvalues EBANDS = -2434.98025831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03092127 eV
energy without entropy = -417.03174961 energy(sigma->0) = -417.03119738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) :-0.6638646E-03 (-0.1960831E-04)
number of electron 674.0000011 magnetization 0.0125503
augmentation part 200.1755720 magnetization 0.0114573
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.368795 electrons x Angstroem
Tr[quadrupol] -14419.132254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003979 eV
added-field ion interaction -24.004225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44875E-02 rms(broyden)= 0.44867E-02
rms(prec ) = 0.61390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
4.9875 2.6380 2.1348 1.7306 1.5563 1.1907 1.1085 1.1085 1.0898 0.9745
0.9745 0.8610 0.8610 0.8433 0.6739 0.6294 0.6294 0.6028 0.4136 0.4136
0.0717 0.5052 0.4310 0.3642 0.3642 0.3621 0.3621 0.1995 0.1860 0.1663
0.1675 0.1709 0.1745 0.3412 0.3074 0.2562 0.2562 0.2839 0.2708 0.2708
0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.64406677
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403020.27213917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41937848
PAW double counting = 61729.33829822 -60107.95425837
entropy T*S EENTRO = 0.00087188
eigenvalues EBANDS = -2443.04742843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03158513 eV
energy without entropy = -417.03245702 energy(sigma->0) = -417.03187576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6673
total energy-change (2. order) :-0.1498251E-03 (-0.8893073E-06)
number of electron 674.0000011 magnetization 0.0120429
augmentation part 200.1757227 magnetization 0.0110392
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.369594 electrons x Angstroem
Tr[quadrupol] -14419.339586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003996 eV
added-field ion interaction -19.645359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18438E-02 rms(broyden)= 0.18432E-02
rms(prec ) = 0.20273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7653
5.0119 2.6405 2.1450 1.7299 1.5818 1.2475 1.2475 1.1030 1.0495 0.9132
0.9132 0.9555 0.8475 0.8164 0.8164 0.4107 0.4107 0.6749 0.6749 0.6153
0.0717 0.5228 0.5228 0.4304 0.3850 0.3850 0.1986 0.1875 0.1668 0.1668
0.1705 0.1741 0.3601 0.3400 0.3400 0.3052 0.2830 0.2724 0.2724 0.2550
0.2576 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.00291596
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403019.80752372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41863893
PAW double counting = 61729.49837146 -60108.11379321
entropy T*S EENTRO = 0.00084445
eigenvalues EBANDS = -2447.87081431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03173496 eV
energy without entropy = -417.03257940 energy(sigma->0) = -417.03201644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5920
total energy-change (2. order) :-0.1365819E-03 (-0.3274023E-06)
number of electron 674.0000011 magnetization 0.0106344
augmentation part 200.1759140 magnetization 0.0096710
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.369984 electrons x Angstroem
Tr[quadrupol] -14419.387373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004005 eV
added-field ion interaction -18.562159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14052E-02 rms(broyden)= 0.14047E-02
rms(prec ) = 0.15336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7746
5.0561 2.6258 2.1497 1.8862 1.6880 1.3518 1.3518 0.9959 0.9959 1.0956
0.9987 0.9987 0.8542 0.8542 0.8443 0.6724 0.6336 0.6336 0.3982 0.3982
0.0716 0.5780 0.5321 0.3958 0.3958 0.4335 0.4235 0.3627 0.1871 0.1668
0.1667 0.1705 0.1740 0.1999 0.3355 0.3268 0.3037 0.2547 0.2559 0.2707
0.2707 0.2806 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.08610715
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403019.54389664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41872951
PAW double counting = 61729.56789869 -60108.18294315
entropy T*S EENTRO = 0.00084978
eigenvalues EBANDS = -2449.21824237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03187154 eV
energy without entropy = -417.03272132 energy(sigma->0) = -417.03215480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6116
total energy-change (2. order) :-0.1963446E-03 (-0.6255368E-06)
number of electron 674.0000011 magnetization 0.0061479
augmentation part 200.1760531 magnetization 0.0051443
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.370433 electrons x Angstroem
Tr[quadrupol] -14419.380679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004014 eV
added-field ion interaction -18.584696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99485E-03 rms(broyden)= 0.99416E-03
rms(prec ) = 0.11114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7913
5.1537 2.7077 2.3287 2.1373 1.6879 1.5711 1.2561 1.2561 1.0063 1.0063
1.0559 0.9649 0.9194 0.8467 0.7925 0.7925 0.6297 0.6297 0.6247 0.6247
0.3358 0.3358 0.0683 0.5183 0.4343 0.3982 0.3982 0.3847 0.3592 0.1849
0.1662 0.1662 0.1705 0.1740 0.2001 0.3347 0.3080 0.3028 0.2479 0.2802
0.2547 0.2688 0.2688 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.06356044
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403019.30970899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41866295
PAW double counting = 61729.61108961 -60108.22557631
entropy T*S EENTRO = 0.00084600
eigenvalues EBANDS = -2449.43056708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03206788 eV
energy without entropy = -417.03291389 energy(sigma->0) = -417.03234988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6330
total energy-change (2. order) :-0.2314419E-03 (-0.8945331E-06)
number of electron 674.0000011 magnetization 0.0051070
augmentation part 200.1762852 magnetization 0.0044588
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.370207 electrons x Angstroem
Tr[quadrupol] -14419.367387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004009 eV
added-field ion interaction -18.573362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11623E-02 rms(broyden)= 0.11616E-02
rms(prec ) = 0.15492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8019
4.5314 2.8802 2.1656 1.6755 1.5749 1.5749 1.3696 1.2820 1.0604 0.9965
0.9965 0.9702 0.8764 0.8764 0.7757 0.6614 0.5749 0.5749 0.5782 0.0555
0.5285 0.4767 0.4272 0.4272 0.3925 0.1677 0.1702 0.1702 0.1764 0.1903
0.2069 0.3484 0.3484 0.3224 0.3070 0.3006 0.2627 0.2627 0.2689 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.07489913
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403018.87920069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41805614
PAW double counting = 61729.67146771 -60108.28509003
entropy T*S EENTRO = 0.00085632
eigenvalues EBANDS = -2449.87291339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03229932 eV
energy without entropy = -417.03315564 energy(sigma->0) = -417.03258476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5687
total energy-change (2. order) :-0.1494101E-03 (-0.5661155E-06)
number of electron 674.0000011 magnetization 0.0044549
augmentation part 200.1764340 magnetization 0.0037438
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.368953 electrons x Angstroem
Tr[quadrupol] -14419.293623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003982 eV
added-field ion interaction -19.611249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12762E-02 rms(broyden)= 0.12757E-02
rms(prec ) = 0.18062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
4.5950 2.9524 2.1833 1.7358 1.7358 1.7016 1.3383 1.2790 0.9901 0.9901
0.9888 0.9193 0.9193 0.9241 0.8252 0.7541 0.0485 0.6539 0.5794 0.5794
0.5462 0.5023 0.4360 0.4360 0.4057 0.3990 0.1765 0.1675 0.1701 0.1701
0.1894 0.2070 0.3524 0.3218 0.3218 0.3011 0.3011 0.2695 0.2695 0.2614
0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.03703914
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403018.38470885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41754658
PAW double counting = 61729.79181411 -60108.40519626
entropy T*S EENTRO = 0.00085777
eigenvalues EBANDS = -2449.32942673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03244874 eV
energy without entropy = -417.03330651 energy(sigma->0) = -417.03273466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5026
total energy-change (2. order) :-0.1285465E-03 (-0.3318500E-06)
number of electron 674.0000011 magnetization 0.0038330
augmentation part 200.1765911 magnetization 0.0031531
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.367994 electrons x Angstroem
Tr[quadrupol] -14419.222029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003962 eV
added-field ion interaction -20.658235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69574E-03 rms(broyden)= 0.69487E-03
rms(prec ) = 0.96645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8145
4.5911 3.0600 2.3306 1.9281 1.6093 1.6093 1.5644 1.2862 1.0122 1.0122
1.0266 0.9852 0.9852 0.9182 0.8404 0.7485 0.6582 0.5793 0.5793 0.5775
0.0476 0.5286 0.4416 0.4416 0.4067 0.1673 0.1701 0.1701 0.1767 0.1883
0.2010 0.3824 0.3594 0.3340 0.3204 0.3204 0.2954 0.2954 0.2718 0.2629
0.2629 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.99007440
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403017.95113921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41723678
PAW double counting = 61729.84684054 -60108.46007827
entropy T*S EENTRO = 0.00085151
eigenvalues EBANDS = -2448.71598852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03257728 eV
energy without entropy = -417.03342880 energy(sigma->0) = -417.03286112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4806
total energy-change (2. order) :-0.7766112E-04 (-0.2234385E-06)
number of electron 674.0000011 magnetization 0.0023957
augmentation part 200.1766469 magnetization 0.0017538
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.367346 electrons x Angstroem
Tr[quadrupol] -14419.155936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003948 eV
added-field ion interaction -21.717871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38152E-03 rms(broyden)= 0.38001E-03
rms(prec ) = 0.52206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8208
4.5775 3.2172 2.4726 1.9223 1.6592 1.6592 1.6804 1.3279 1.0566 1.0566
0.9884 0.9884 0.9320 0.9320 0.8400 0.7025 0.7025 0.6765 0.5901 0.5901
0.0481 0.5451 0.4669 0.4352 0.4352 0.3877 0.3877 0.1671 0.1703 0.1703
0.1742 0.1952 0.1878 0.3532 0.3360 0.3213 0.3017 0.3017 0.2811 0.2623
0.2623 0.2679 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.93045174
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403017.66444484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41698992
PAW double counting = 61729.87129225 -60108.48455168
entropy T*S EENTRO = 0.00085023
eigenvalues EBANDS = -2447.94286805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03265494 eV
energy without entropy = -417.03350518 energy(sigma->0) = -417.03293835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) :-0.3992290E-04 (-0.1264094E-06)
number of electron 674.0000011 magnetization 0.0012083
augmentation part 200.1766528 magnetization 0.0007946
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.367008 electrons x Angstroem
Tr[quadrupol] -14419.093896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003940 eV
added-field ion interaction -22.792897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18918E-03 rms(broyden)= 0.18617E-03
rms(prec ) = 0.22125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8262
4.5696 3.3911 2.5129 1.8441 1.8441 1.7203 1.7203 1.3283 1.0754 1.0754
1.0015 1.0015 0.8911 0.8911 0.8424 0.7824 0.7824 0.0533 0.6638 0.5848
0.5848 0.5903 0.5330 0.4517 0.4294 0.4294 0.4079 0.1673 0.1701 0.1701
0.1747 0.1861 0.1946 0.3552 0.3277 0.3277 0.3373 0.3057 0.2989 0.2771
0.2624 0.2624 0.2672 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.85543345
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403017.48759138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41682376
PAW double counting = 61729.88794430 -60108.50132797
entropy T*S EENTRO = 0.00085106
eigenvalues EBANDS = -2447.04445358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03269487 eV
energy without entropy = -417.03354592 energy(sigma->0) = -417.03297855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.2747216E-04 (-0.1246371E-06)
number of electron 674.0000011 magnetization 0.0005848
augmentation part 200.1766122 magnetization 0.0003333
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.366866 electrons x Angstroem
Tr[quadrupol] -14419.033726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003937 eV
added-field ion interaction -23.878689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24932E-03 rms(broyden)= 0.24707E-03
rms(prec ) = 0.33095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8260
4.1469 3.2886 2.4085 2.0440 1.7284 1.6669 1.5688 1.2716 1.1209 1.1209
0.8721 0.8119 0.8119 0.8257 0.8257 0.7210 0.0358 0.5990 0.5990 0.5732
0.4892 0.4463 0.4463 0.4132 0.1669 0.1707 0.1716 0.1817 0.1940 0.3802
0.3446 0.3222 0.3222 0.3232 0.3006 0.2466 0.2782 0.2647 0.2647 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.76964402
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403017.36431621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41663926
PAW double counting = 61729.91752174 -60108.53108659
entropy T*S EENTRO = 0.00084829
eigenvalues EBANDS = -2446.08159833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03272234 eV
energy without entropy = -417.03357063 energy(sigma->0) = -417.03300510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9497278E-05 (-0.4437120E-07)
number of electron 674.0000011 magnetization 0.0005848
augmentation part 200.1766122 magnetization 0.0003333
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.366797 electrons x Angstroem
Tr[quadrupol] -14419.032156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003936 eV
added-field ion interaction -23.874214 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.77412133
Ewald energy TEWEN = 353038.88899218
-Hartree energ DENC = -403017.31227097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41651884
PAW double counting = 61729.92317474 -60108.53684180
entropy T*S EENTRO = 0.00084804
eigenvalues EBANDS = -2446.13790751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03273184 eV
energy without entropy = -417.03357988 energy(sigma->0) = -417.03301452
--------------------------------------------------------------------------------------------------------
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 -73.6977 2 -73.6889 3 -73.7020 4 -73.6879 5 -73.6986
6 -73.6859 7 -73.6965 8 -73.6885 9 -73.6955 10 -73.6926
11 -73.6967 12 -73.6948 13 -73.6908 14 -73.6842 15 -73.6955
16 -73.6905 17 -74.2146 18 -74.2143 19 -74.2131 20 -74.2069
21 -74.2032 22 -74.2095 23 -74.2040 24 -74.2169 25 -74.2154
26 -74.2124 27 -74.2041 28 -74.2103 29 -74.2146 30 -74.2196
31 -74.2032 32 -74.2277 33 -74.2573 34 -74.2032 35 -74.2416
36 -74.2196 37 -74.1999 38 -74.2100 39 -74.2058 40 -74.2131
41 -74.2120 42 -74.2142 43 -74.2119 44 -74.2047 45 -74.1962
46 -74.2127 47 -74.2313 48 -74.2025 49 -73.8984 50 -73.6647
51 -73.7465 52 -73.6727 53 -73.7197 54 -73.7042 55 -73.7101
56 -73.7191 57 -73.6880 58 -73.7037 59 -73.7118 60 -73.6930
61 -73.7381 62 -73.6830 63 -73.7175 64 -73.7234 65 -40.6695
66 -40.1115 67 -39.7814 68 -39.9609 69 -77.4976 70 -76.3056
71 -76.9941 72 -77.0954 73 -95.2599
E-fermi : -0.0449 XC(G=0): -5.1379 alpha+bet : -5.4192
Fermi energy: -0.0448601358
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8195 1.00000
2 -21.7390 1.00000
3 -21.4154 1.00000
4 -20.7916 1.00000
5 -10.9530 1.00000
6 -9.6482 1.00000
7 -9.2688 1.00000
8 -8.7743 1.00000
9 -8.2918 1.00000
10 -7.8267 1.00000
11 -7.8122 1.00000
12 -7.8073 1.00000
13 -7.8036 1.00000
14 -7.8009 1.00000
15 -7.7992 1.00000
16 -7.5702 1.00000
17 -7.1799 1.00000
18 -7.1299 1.00000
19 -7.1203 1.00000
20 -7.0443 1.00000
21 -6.8921 1.00000
22 -6.8794 1.00000
23 -6.8742 1.00000
24 -6.7879 1.00000
25 -6.7364 1.00000
26 -6.7333 1.00000
27 -6.7313 1.00000
28 -6.7271 1.00000
29 -6.7227 1.00000
30 -6.7164 1.00000
31 -6.7126 1.00000
32 -6.7116 1.00000
33 -6.6516 1.00000
34 -6.2716 1.00000
35 -6.2706 1.00000
36 -6.2677 1.00000
37 -5.9855 1.00000
38 -5.9802 1.00000
39 -5.9737 1.00000
40 -5.9723 1.00000
41 -5.9694 1.00000
42 -5.9666 1.00000
43 -5.9646 1.00000
44 -5.9627 1.00000
45 -5.9609 1.00000
46 -5.9586 1.00000
47 -5.9575 1.00000
48 -5.9544 1.00000
49 -5.9529 1.00000
50 -5.9523 1.00000
51 -5.9513 1.00000
52 -5.8738 1.00000
53 -5.8691 1.00000
54 -5.8639 1.00000
55 -5.8130 1.00000
56 -5.8062 1.00000
57 -5.8015 1.00000
58 -5.8001 1.00000
59 -5.7991 1.00000
60 -5.7954 1.00000
61 -5.6342 1.00000
62 -5.6274 1.00000
63 -5.6113 1.00000
64 -5.6088 1.00000
65 -5.6058 1.00000
66 -5.6030 1.00000
67 -5.4879 1.00000
68 -5.4862 1.00000
69 -5.4829 1.00000
70 -5.4805 1.00000
71 -5.4773 1.00000
72 -5.4748 1.00000
73 -5.1954 1.00000
74 -5.1641 1.00000
75 -5.1376 1.00000
76 -5.1331 1.00000
77 -5.1310 1.00000
78 -5.1296 1.00000
79 -5.1087 1.00000
80 -5.0787 1.00000
81 -5.0429 1.00000
82 -5.0389 1.00000
83 -5.0027 1.00000
84 -4.9730 1.00000
85 -4.9720 1.00000
86 -4.9683 1.00000
87 -4.9637 1.00000
88 -4.9400 1.00000
89 -4.9350 1.00000
90 -4.9302 1.00000
91 -4.9290 1.00000
92 -4.9277 1.00000
93 -4.9263 1.00000
94 -4.9069 1.00000
95 -4.7532 1.00000
96 -4.5416 1.00000
97 -4.5268 1.00000
98 -4.5238 1.00000
99 -4.5175 1.00000
100 -4.5155 1.00000
101 -4.4981 1.00000
102 -4.4769 1.00000
103 -4.4712 1.00000
104 -4.4677 1.00000
105 -4.4655 1.00000
106 -4.4612 1.00000
107 -4.4587 1.00000
108 -4.4574 1.00000
109 -4.4557 1.00000
110 -4.4525 1.00000
111 -4.4510 1.00000
112 -4.4435 1.00000
113 -4.3962 1.00000
114 -4.3638 1.00000
115 -4.3273 1.00000
116 -4.3270 1.00000
117 -4.3241 1.00000
118 -4.3213 1.00000
119 -4.3146 1.00000
120 -4.2919 1.00000
121 -4.0887 1.00000
122 -4.0499 1.00000
123 -4.0387 1.00000
124 -4.0347 1.00000
125 -4.0286 1.00000
126 -4.0254 1.00000
127 -4.0239 1.00000
128 -4.0193 1.00000
129 -3.9961 1.00000
130 -3.9513 1.00000
131 -3.9486 1.00000
132 -3.9432 1.00000
133 -3.9048 1.00000
134 -3.8851 1.00000
135 -3.8809 1.00000
136 -3.8755 1.00000
137 -3.8732 1.00000
138 -3.8697 1.00000
139 -3.8674 1.00000
140 -3.7800 1.00000
141 -3.7516 1.00000
142 -3.7382 1.00000
143 -3.7338 1.00000
144 -3.7280 1.00000
145 -3.7231 1.00000
146 -3.7157 1.00000
147 -3.7116 1.00000
148 -3.7100 1.00000
149 -3.7077 1.00000
150 -3.5995 1.00000
151 -3.5982 1.00000
152 -3.5734 1.00000
153 -3.5042 1.00000
154 -3.5007 1.00000
155 -3.4976 1.00000
156 -3.4932 1.00000
157 -3.4857 1.00000
158 -3.4759 1.00000
159 -3.4071 1.00000
160 -3.4020 1.00000
161 -3.3988 1.00000
162 -3.2516 1.00000
163 -3.2490 1.00000
164 -3.2449 1.00000
165 -3.2441 1.00000
166 -3.2416 1.00000
167 -3.2295 1.00000
168 -3.1520 1.00000
169 -3.1498 1.00000
170 -3.1452 1.00000
171 -3.1402 1.00000
172 -3.1350 1.00000
173 -3.1284 1.00000
174 -3.1153 1.00000
175 -3.1088 1.00000
176 -3.0884 1.00000
177 -3.0764 1.00000
178 -3.0662 1.00000
179 -3.0549 1.00000
180 -3.0496 1.00000
181 -3.0486 1.00000
182 -3.0470 1.00000
183 -3.0449 1.00000
184 -3.0419 1.00000
185 -3.0390 1.00000
186 -3.0380 1.00000
187 -3.0361 1.00000
188 -3.0347 1.00000
189 -3.0312 1.00000
190 -3.0280 1.00000
191 -3.0251 1.00000
192 -3.0232 1.00000
193 -3.0195 1.00000
194 -3.0147 1.00000
195 -2.9991 1.00000
196 -2.9606 1.00000
197 -2.9202 1.00000
198 -2.9112 1.00000
199 -2.9062 1.00000
200 -2.9007 1.00000
201 -2.8987 1.00000
202 -2.8874 1.00000
203 -2.8652 1.00000
204 -2.8573 1.00000
205 -2.8401 1.00000
206 -2.8322 1.00000
207 -2.8295 1.00000
208 -2.7954 1.00000
209 -2.7667 1.00000
210 -2.7522 1.00000
211 -2.7493 1.00000
212 -2.7389 1.00000
213 -2.7303 1.00000
214 -2.7214 1.00000
215 -2.7183 1.00000
216 -2.7085 1.00000
217 -2.5989 1.00000
218 -2.4555 1.00000
219 -2.3461 1.00000
220 -2.3404 1.00000
221 -2.3397 1.00000
222 -2.3336 1.00000
223 -2.3305 1.00000
224 -2.3251 1.00000
225 -2.2803 1.00000
226 -2.2774 1.00000
227 -2.2730 1.00000
228 -2.2717 1.00000
229 -2.2643 1.00000
230 -2.2619 1.00000
231 -2.2212 1.00000
232 -2.2154 1.00000
233 -2.2133 1.00000
234 -2.1533 1.00000
235 -2.1371 1.00000
236 -2.1326 1.00000
237 -2.0760 1.00000
238 -2.0731 1.00000
239 -2.0686 1.00000
240 -2.0616 1.00000
241 -2.0584 1.00000
242 -2.0513 1.00000
243 -1.9874 1.00000
244 -1.9801 1.00000
245 -1.9779 1.00000
246 -1.9748 1.00000
247 -1.9208 1.00000
248 -1.8620 1.00000
249 -1.7044 1.00000
250 -1.6985 1.00000
251 -1.6877 1.00000
252 -1.6741 1.00000
253 -1.6701 1.00000
254 -1.6660 1.00000
255 -1.6302 1.00000
256 -1.6195 1.00000
257 -1.6143 1.00000
258 -1.6008 1.00000
259 -1.5956 1.00000
260 -1.5923 1.00000
261 -1.5886 1.00000
262 -1.5815 1.00000
263 -1.5631 1.00000
264 -1.5590 1.00000
265 -1.5573 1.00000
266 -1.5549 1.00000
267 -1.5504 1.00000
268 -1.5379 1.00000
269 -1.3994 1.00000
270 -1.3922 1.00000
271 -1.3885 1.00000
272 -1.3763 1.00000
273 -1.3697 1.00000
274 -1.3673 1.00000
275 -1.3374 1.00000
276 -1.3246 1.00000
277 -1.3198 1.00000
278 -1.3136 1.00000
279 -1.3034 1.00000
280 -1.2774 1.00000
281 -1.2677 1.00000
282 -1.2636 1.00000
283 -1.2592 1.00000
284 -1.2566 1.00000
285 -1.2370 1.00000
286 -1.2317 1.00000
287 -1.1548 1.00000
288 -1.1223 1.00000
289 -1.1107 1.00000
290 -1.1053 1.00000
291 -1.1016 1.00000
292 -1.0987 1.00000
293 -1.0948 1.00000
294 -1.0814 1.00000
295 -0.9942 1.00000
296 -0.9894 1.00000
297 -0.9878 1.00000
298 -0.8147 1.00000
299 -0.8112 1.00000
300 -0.7571 1.00000
301 -0.5982 1.00000
302 -0.5914 1.00000
303 -0.5822 1.00000
304 -0.5767 1.00000
305 -0.5749 1.00000
306 -0.5743 1.00000
307 -0.5201 1.00000
308 -0.5170 1.00000
309 -0.4631 1.00000
310 -0.3986 1.00000
311 -0.3821 1.00000
312 -0.3791 1.00000
313 -0.3749 1.00000
314 -0.3413 1.00000
315 -0.3248 1.00000
316 -0.2646 1.00000
317 -0.2456 1.00000
318 -0.2226 1.00000
319 -0.1774 1.00057
320 -0.1763 1.00064
321 -0.1738 1.00081
322 -0.0702 0.87409
323 -0.0630 0.78584
324 -0.0137 0.06983
325 -0.0118 0.05414
326 -0.0107 0.04642
327 -0.0093 0.03596
328 -0.0076 0.02532
329 -0.0038 0.00481
330 -0.0007 -0.00853
331 0.0009 -0.01391
332 0.0054 -0.02559
333 0.0080 -0.03015
334 0.0122 -0.03424
335 0.0242 -0.03240
336 0.0552 -0.00797
337 0.0565 -0.00731
338 0.0586 -0.00637
339 0.1855 -0.00000
340 0.2068 -0.00000
341 0.2186 -0.00000
342 0.2228 -0.00000
343 0.2334 -0.00000
344 0.2360 -0.00000
345 0.2366 -0.00000
346 0.2487 -0.00000
347 0.2530 -0.00000
348 0.2543 -0.00000
349 0.2579 -0.00000
350 0.2592 -0.00000
351 0.2615 -0.00000
352 0.3036 -0.00000
353 0.3693 -0.00000
354 0.4523 -0.00000
355 0.5289 -0.00000
356 0.5322 -0.00000
357 0.5403 -0.00000
358 0.5673 -0.00000
359 0.5678 -0.00000
360 0.5692 -0.00000
361 0.6429 -0.00000
362 0.8973 -0.00000
363 0.9015 -0.00000
364 0.9455 -0.00000
365 2.0187 0.00000
366 2.0207 0.00000
367 2.0223 0.00000
368 2.0237 0.00000
369 2.0254 0.00000
370 2.0266 0.00000
371 2.2497 0.00000
372 2.2939 0.00000
373 2.3093 0.00000
374 2.3332 0.00000
375 2.3466 0.00000
376 2.3514 0.00000
377 2.3600 0.00000
378 2.3700 0.00000
379 2.4822 0.00000
380 2.5416 0.00000
381 2.5523 0.00000
382 2.5582 0.00000
383 2.5615 0.00000
384 2.5871 0.00000
385 2.6142 0.00000
386 2.6869 0.00000
387 2.6993 0.00000
388 2.7055 0.00000
389 3.0307 0.00000
390 3.0359 0.00000
391 3.0487 0.00000
392 3.6175 0.00000
393 3.6467 0.00000
394 3.6581 0.00000
395 3.6768 0.00000
396 3.7196 0.00000
397 3.7571 0.00000
398 4.2541 0.00000
399 4.4668 0.00000
400 4.4889 0.00000
401 4.6022 0.00000
402 4.6383 0.00000
403 4.6561 0.00000
404 4.7793 0.00000
405 4.8676 0.00000
406 5.2055 0.00000
407 5.3303 0.00000
408 5.3478 0.00000
409 5.4980 0.00000
410 5.5038 0.00000
411 5.5337 0.00000
412 5.5710 0.00000
413 5.5924 0.00000
414 5.6218 0.00000
415 5.7779 0.00000
416 5.8173 0.00000
417 5.9540 0.00000
418 5.9797 0.00000
419 6.0176 0.00000
420 6.0356 0.00000
421 6.0887 0.00000
422 6.0930 0.00000
423 6.1740 0.00000
424 6.2614 0.00000
425 6.3687 0.00000
426 6.4113 0.00000
427 6.4736 0.00000
428 6.5400 0.00000
429 6.5771 0.00000
430 6.6304 0.00000
431 6.6806 0.00000
432 6.7181 0.00000
433 6.8146 0.00000
434 6.8250 0.00000
435 6.8449 0.00000
436 6.8948 0.00000
437 6.9875 0.00000
438 7.1347 0.00000
439 7.2120 0.00000
440 7.2211 0.00000
441 7.2803 0.00000
442 7.3254 0.00000
443 7.3389 0.00000
444 7.3483 0.00000
445 7.3633 0.00000
446 7.4002 0.00000
447 7.5438 0.00000
448 10.6348 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.8194 1.00000
2 -21.7390 1.00000
3 -21.4153 1.00000
4 -20.7916 1.00000
5 -10.9530 1.00000
6 -9.4058 1.00000
7 -9.2678 1.00000
8 -8.7751 1.00000
9 -8.7226 1.00000
10 -8.1168 1.00000
11 -8.1106 1.00000
12 -8.0526 1.00000
13 -7.5858 1.00000
14 -7.4025 1.00000
15 -7.2245 1.00000
16 -7.2215 1.00000
17 -7.1288 1.00000
18 -7.0934 1.00000
19 -7.0442 1.00000
20 -6.9404 1.00000
21 -6.8949 1.00000
22 -6.8888 1.00000
23 -6.8849 1.00000
24 -6.8776 1.00000
25 -6.7589 1.00000
26 -6.7073 1.00000
27 -6.6770 1.00000
28 -6.6463 1.00000
29 -6.5481 1.00000
30 -6.5469 1.00000
31 -6.5109 1.00000
32 -6.4824 1.00000
33 -6.4770 1.00000
34 -6.3813 1.00000
35 -6.3744 1.00000
36 -6.3474 1.00000
37 -6.2688 1.00000
38 -6.2616 1.00000
39 -6.2564 1.00000
40 -6.1567 1.00000
41 -6.1466 1.00000
42 -6.1455 1.00000
43 -6.1215 1.00000
44 -6.1180 1.00000
45 -6.0123 1.00000
46 -6.0098 1.00000
47 -5.9971 1.00000
48 -5.9606 1.00000
49 -5.9121 1.00000
50 -5.9041 1.00000
51 -5.8354 1.00000
52 -5.8342 1.00000
53 -5.8126 1.00000
54 -5.8065 1.00000
55 -5.7890 1.00000
56 -5.7875 1.00000
57 -5.7714 1.00000
58 -5.7627 1.00000
59 -5.7474 1.00000
60 -5.7447 1.00000
61 -5.7422 1.00000
62 -5.7358 1.00000
63 -5.7286 1.00000
64 -5.7273 1.00000
65 -5.6556 1.00000
66 -5.6491 1.00000
67 -5.5797 1.00000
68 -5.5724 1.00000
69 -5.5184 1.00000
70 -5.4927 1.00000
71 -5.4813 1.00000
72 -5.4150 1.00000
73 -5.4022 1.00000
74 -5.3891 1.00000
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76 -5.3190 1.00000
77 -5.3160 1.00000
78 -5.2102 1.00000
79 -5.1991 1.00000
80 -5.1433 1.00000
81 -5.0943 1.00000
82 -5.0689 1.00000
83 -5.0435 1.00000
84 -5.0152 1.00000
85 -4.9982 1.00000
86 -4.9717 1.00000
87 -4.9569 1.00000
88 -4.8925 1.00000
89 -4.8684 1.00000
90 -4.8555 1.00000
91 -4.8423 1.00000
92 -4.8260 1.00000
93 -4.7974 1.00000
94 -4.7895 1.00000
95 -4.7767 1.00000
96 -4.7440 1.00000
97 -4.7113 1.00000
98 -4.6774 1.00000
99 -4.6566 1.00000
100 -4.6202 1.00000
101 -4.5916 1.00000
102 -4.5739 1.00000
103 -4.5648 1.00000
104 -4.5403 1.00000
105 -4.5318 1.00000
106 -4.5156 1.00000
107 -4.4936 1.00000
108 -4.4840 1.00000
109 -4.4237 1.00000
110 -4.4108 1.00000
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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) -37.72351
E6 (eV) : -19.9470
E8 (eV) : -17.7765
% 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 388721.08869387895.92206************ -387.15912 -10.46142 124.85924
Hartree398975.84850398315.06648************ -236.24478 -5.21725 130.64556
E(xc) -2990.32267 -2990.93239 -3010.15864 -0.52823 0.02676 -0.05254
Local ************************805657.02922 600.62420 22.50094 -250.01616
n-local 307.75096 308.47779 243.66144 -0.70941 -0.69463 -0.95427
augment 3335.53874 3336.33116 3451.74521 0.79388 -0.83241 -0.63704
Kinetic 9844.73939 9851.69849 10185.90111 22.13201 -6.37268 -4.41242
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68818 -39.62251 -26.68544 0.02282 0.00857 -0.02685
-------------------------------------------------------------------------------------
Total -67.68332 -67.14985 2.96025 -1.06863 -1.04212 -0.59449
in kB -35.06382 -34.78745 1.53358 -0.55361 -0.53988 -0.30798
external pressure = -22.77 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.308E+01 -.477E+01 0.107E+04 -.310E+01 0.472E+01 -.107E+04 0.158E-01 0.510E-01 -.371E+00 0.105E-02 0.599E-03 -.716E-02
-.422E+01 0.399E+01 0.107E+04 0.418E+01 -.396E+01 -.107E+04 0.428E-01 -.396E-01 -.441E+00 0.548E-03 0.634E-03 -.788E-02
0.109E+00 0.785E+00 0.106E+04 -.137E+00 -.780E+00 -.106E+04 0.259E-01 -.537E-02 -.407E+00 0.424E-03 0.269E-03 -.687E-02
-.462E+00 0.663E+01 0.107E+04 0.396E+00 -.663E+01 -.107E+04 0.738E-01 0.227E-02 -.347E+00 0.650E-03 0.759E-03 -.659E-02
-.327E+00 -.369E+01 0.106E+04 0.343E+00 0.365E+01 -.106E+04 -.185E-01 0.545E-01 -.433E+00 0.679E-03 0.223E-03 -.809E-02
0.140E+02 0.207E+02 -.751E+03 -.138E+02 -.206E+02 0.751E+03 -.142E+00 -.956E-01 0.339E-01 0.172E-02 0.499E-03 -.766E-02
0.174E+02 -.645E+01 -.743E+03 -.174E+02 0.644E+01 0.742E+03 -.407E-02 0.571E-02 0.271E+00 0.209E-02 0.824E-03 -.760E-02
0.131E+02 0.110E+02 -.784E+03 -.130E+02 -.110E+02 0.784E+03 -.112E+00 -.431E-01 0.167E+00 0.344E-03 -.450E-03 -.790E-02
0.292E+01 -.406E+01 -.768E+03 -.297E+01 0.404E+01 0.767E+03 0.549E-01 0.251E-01 0.401E+00 -.148E-02 0.102E-02 -.818E-02
0.218E+01 0.163E+02 -.775E+03 -.216E+01 -.163E+02 0.774E+03 -.461E-01 -.111E-01 0.378E+00 -.812E-04 0.212E-03 -.781E-02
-.381E+01 -.478E+01 -.779E+03 0.382E+01 0.479E+01 0.779E+03 -.251E-02 -.129E-01 0.427E+00 -.104E-02 -.153E-03 -.838E-02
0.404E+01 0.727E+01 -.777E+03 -.406E+01 -.732E+01 0.777E+03 0.206E-01 0.586E-01 0.424E+00 0.659E-03 -.129E-02 -.791E-02
0.758E+01 -.643E+01 -.770E+03 -.755E+01 0.648E+01 0.770E+03 -.165E-01 -.458E-01 0.429E+00 -.813E-07 0.621E-03 -.808E-02
-.181E+02 -.901E+01 -.759E+03 0.181E+02 0.897E+01 0.759E+03 0.800E-01 0.325E-01 0.285E+00 -.158E-02 0.550E-03 -.862E-02
-.137E+02 0.162E+02 -.742E+03 0.137E+02 -.162E+02 0.742E+03 -.336E-02 0.320E-01 0.318E+00 -.289E-03 0.112E-02 -.838E-02
-.322E+01 -.128E+02 -.725E+03 0.329E+01 0.128E+02 0.725E+03 -.817E-01 0.125E-01 0.196E+00 0.945E-03 0.406E-03 -.806E-02
-.112E+02 0.670E+01 -.768E+03 0.112E+02 -.676E+01 0.768E+03 0.364E-01 0.465E-01 0.463E+00 -.176E-02 0.240E-03 -.882E-02
-.771E+01 -.181E+02 -.766E+03 0.768E+01 0.181E+02 0.766E+03 0.242E-01 0.433E-01 0.430E+00 -.156E-03 -.145E-02 -.829E-02
-.208E+01 -.203E+01 -.780E+03 0.206E+01 0.204E+01 0.780E+03 0.359E-01 0.663E-04 0.401E+00 -.402E-03 -.158E-02 -.858E-02
0.387E+01 -.203E+02 -.758E+03 -.389E+01 0.204E+02 0.757E+03 0.204E-01 -.214E-01 0.407E+00 0.118E-02 -.631E-03 -.813E-02
-.441E+01 0.665E+01 -.779E+03 0.442E+01 -.662E+01 0.778E+03 0.128E-01 -.342E-01 0.385E+00 -.182E-03 0.720E-04 -.867E-02
0.695E+01 0.574E+02 -.237E+04 -.735E+01 -.581E+02 0.237E+04 0.401E+00 0.797E+00 0.288E+01 0.151E-03 0.880E-03 -.304E-02
0.268E+02 0.702E+02 -.260E+04 -.268E+02 -.705E+02 0.259E+04 0.121E-01 0.322E+00 0.958E+00 0.255E-03 -.797E-05 -.249E-02
0.797E+02 0.590E+02 -.250E+04 -.804E+02 -.597E+02 0.250E+04 0.646E+00 0.740E+00 0.264E+01 0.132E-02 0.238E-03 -.173E-02
-.205E+02 0.731E+02 -.259E+04 0.206E+02 -.732E+02 0.259E+04 -.105E+00 0.140E+00 0.628E+00 -.567E-03 0.422E-03 -.276E-02
0.253E+02 -.900E+02 -.247E+04 -.250E+02 0.909E+02 0.246E+04 -.314E+00 -.874E+00 0.141E+01 0.133E-02 -.990E-04 -.301E-02
0.956E+01 -.242E+02 -.263E+04 -.963E+01 0.243E+02 0.263E+04 0.743E-01 -.468E-01 0.835E+00 0.494E-03 -.418E-03 -.269E-02
0.517E+02 -.365E+02 -.257E+04 -.520E+02 0.368E+02 0.257E+04 0.307E+00 -.222E+00 0.105E+01 0.373E-03 0.328E-03 -.220E-02
0.680E+01 0.967E+01 -.264E+04 -.681E+01 -.966E+01 0.264E+04 0.666E-02 -.109E-01 0.949E+00 -.578E-03 0.277E-03 -.274E-02
0.178E+02 0.231E+02 -.263E+04 -.179E+02 -.232E+02 0.263E+04 0.514E-01 0.192E+00 0.101E+01 0.520E-03 -.993E-03 -.178E-02
0.603E+01 0.137E+02 -.262E+04 -.616E+01 -.137E+02 0.262E+04 0.149E+00 0.223E-01 0.102E+01 -.559E-03 0.326E-03 -.163E-02
-.248E+02 0.211E+02 -.263E+04 0.248E+02 -.211E+02 0.263E+04 0.490E-01 0.250E-01 0.918E+00 -.210E-03 -.299E-03 -.239E-02
-.829E+02 0.225E+02 -.253E+04 0.834E+02 -.226E+02 0.253E+04 -.375E+00 0.845E-01 0.560E+00 -.910E-03 0.838E-03 -.286E-02
-.127E+02 -.208E+02 -.263E+04 0.127E+02 0.208E+02 0.263E+04 0.161E-01 0.690E-01 0.928E+00 -.402E-03 -.527E-03 -.279E-02
-.493E+02 -.870E+02 -.252E+04 0.497E+02 0.873E+02 0.252E+04 -.369E+00 -.312E+00 0.976E-01 -.587E-03 0.209E-04 -.346E-02
-.398E+01 -.524E+02 -.262E+04 0.405E+01 0.525E+02 0.262E+04 -.767E-01 0.243E-01 0.883E+00 0.475E-03 -.127E-02 -.273E-02
-.347E+02 -.309E+02 -.262E+04 0.346E+02 0.308E+02 0.262E+04 0.143E+00 0.645E-01 0.923E+00 -.113E-02 0.290E-03 -.269E-02
-.616E+02 0.724E+02 -.295E+03 0.661E+02 -.775E+02 0.296E+03 -.508E+01 0.553E+01 -.659E+00 -.826E-04 0.119E-03 0.145E-03
-.549E+02 -.732E+02 -.294E+03 0.573E+02 0.771E+02 0.293E+03 -.369E+01 -.511E+01 0.554E+00 -.849E-04 -.569E-04 0.137E-03
-.384E+02 0.238E+02 -.312E+03 0.459E+02 -.261E+02 0.313E+03 -.758E+01 0.241E+01 -.126E+01 0.777E-04 0.247E-04 0.131E-03
0.202E+02 -.935E+02 -.317E+03 -.205E+02 0.101E+03 0.318E+03 0.160E+00 -.797E+01 -.925E+00 0.708E-04 -.269E-04 0.132E-03
-.919E+00 0.923E+01 -.175E+04 -.364E+02 -.787E+01 0.175E+04 0.390E+02 -.109E+01 -.194E+01 -.449E-04 0.270E-03 0.102E-02
0.178E+03 0.156E+02 -.185E+04 -.213E+03 -.419E+02 0.184E+04 0.349E+02 0.263E+02 0.630E+01 0.511E-03 0.753E-04 0.120E-02
-.314E+03 0.513E+02 -.156E+04 0.360E+03 -.528E+02 0.154E+04 -.469E+02 0.170E+01 0.117E+02 -.329E-03 0.147E-03 0.227E-03
0.158E+03 -.228E+03 -.158E+04 -.187E+03 0.269E+03 0.158E+04 0.295E+02 -.406E+02 0.138E+01 0.213E-03 -.230E-03 0.744E-04
0.660E+02 0.224E+03 -.163E+04 -.701E+02 -.231E+03 0.164E+04 0.470E+01 0.664E+01 -.295E+01 0.141E-03 0.182E-03 0.920E-04
-----------------------------------------------------------------------------------------------
-.455E+02 0.114E+02 -.121E+02 0.426E-12 -.398E-12 0.205E-11 0.455E+02 -.114E+02 0.125E+02 0.435E-03 0.493E-03 -.328E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01485 6.37184 0.01995 -0.000707 -0.001130 -0.005697
9.62989 8.77056 0.01453 -0.000957 0.004923 -0.012507
8.24550 6.37206 0.02261 0.002982 0.002813 -0.010147
6.85850 8.77167 0.01788 -0.001866 0.003181 -0.005603
12.40279 3.96890 0.02229 -0.003302 0.000974 -0.009489
11.01717 1.56956 0.02303 0.002735 -0.002236 0.006919
9.63086 3.97062 0.01936 0.002853 -0.000524 0.000281
2.70146 1.57222 0.02066 0.008145 0.000147 -0.000314
15.17381 8.77185 0.02232 -0.003707 0.001492 -0.014056
13.78602 6.37122 0.02039 -0.005120 0.000501 -0.017205
12.40123 8.77060 0.01899 -0.000516 -0.001236 -0.009982
5.47326 6.37162 0.02223 -0.004131 0.005451 -0.024387
8.24495 1.56857 0.02158 0.000899 -0.005830 0.000398
6.85914 3.96992 0.02143 0.002018 -0.004072 -0.024970
5.47162 1.56909 0.02298 -0.003852 -0.002135 0.002701
4.08597 3.96946 0.02169 -0.002215 -0.004732 -0.001924
12.40100 7.16745 2.31435 -0.002513 -0.000569 -0.000715
11.01664 4.76771 2.31402 -0.000021 0.003694 0.003469
9.63089 7.16905 2.31847 0.008805 0.002338 -0.007608
13.79063 4.76647 2.31867 -0.001219 0.001235 -0.005501
11.01582 9.56883 2.31458 0.003453 -0.003410 0.002858
4.09180 2.37225 2.32673 0.017634 0.001125 0.029490
8.24689 9.57136 2.30926 0.010403 0.000908 0.005078
12.41141 2.37165 2.32435 0.005308 -0.007817 -0.008403
8.24424 4.76768 2.31601 0.014736 -0.010852 -0.022518
6.86034 7.16760 2.31556 0.000414 0.006537 -0.037585
5.47328 4.76703 2.31456 0.005329 -0.004074 -0.018843
15.17302 7.16544 2.31271 -0.004421 0.002411 -0.018801
9.63134 2.36877 2.31693 0.002391 -0.006288 -0.008977
13.78673 9.57018 2.31750 -0.002534 0.000199 0.001778
6.85596 2.36978 2.31752 0.007922 -0.002934 0.004115
16.56123 9.56841 2.31759 -0.001726 0.014812 -0.010020
5.47731 3.16665 4.58529 0.017826 0.016617 0.002228
4.08674 5.56560 4.56576 0.001165 -0.000497 -0.056021
2.71150 3.16586 4.59578 0.002628 0.001983 -0.029593
12.39637 5.56039 4.56903 0.006189 0.003211 -0.017517
6.86093 0.76556 4.57846 -0.016692 -0.003974 -0.013765
11.01702 7.96464 4.57260 0.003653 0.003349 -0.015821
4.08678 0.76028 4.57376 0.000834 0.007379 -0.004756
13.78917 7.97073 4.56638 0.004644 0.003161 -0.021398
9.62939 5.55963 4.57920 0.032968 -0.000930 -0.069280
8.25023 3.15646 4.56923 0.013533 -0.005634 -0.046987
6.86839 5.56621 4.56335 -0.010103 0.024023 -0.089209
11.01977 3.15985 4.57183 0.027973 -0.018293 -0.039859
8.24344 7.96690 4.57054 0.000767 0.056647 -0.073890
1.31633 0.76567 4.57301 0.019711 0.008503 0.003316
5.47302 7.97319 4.56497 -0.002754 0.034513 -0.058617
9.63138 0.76652 4.57775 0.016670 -0.001620 -0.020313
6.86100 3.94983 6.82287 -0.008381 0.055208 -0.017912
5.46910 1.54214 6.87365 -0.018793 -0.014422 0.036314
4.06986 3.97319 6.87877 -0.041931 0.022666 0.041529
8.25027 1.54935 6.88869 -0.003837 0.001086 -0.040492
5.48493 6.39029 6.81639 -0.016701 0.055068 -0.057868
15.17099 8.76524 6.87529 0.012705 0.005001 0.015003
13.76934 6.37415 6.84109 -0.000424 0.020998 0.013200
12.39978 8.76109 6.87111 -0.001531 -0.004262 0.031307
2.69913 1.54887 6.87440 0.001082 0.021200 0.040808
12.39238 3.95794 6.87456 0.018258 0.013472 0.024787
11.01653 1.55572 6.87331 0.020899 0.001319 0.034901
9.65070 3.95430 6.87003 0.049524 0.009719 -0.087369
9.63030 8.75509 6.87162 0.025014 0.057419 0.031653
8.26803 6.37886 6.87093 0.033943 0.061317 -0.079967
6.86560 8.76359 6.87203 -0.010883 0.039199 0.018340
11.01158 6.35681 6.87429 0.051077 0.029276 0.028204
8.05250 3.72032 9.23831 -0.577539 0.488544 -0.354731
7.98854 5.28232 9.05179 -1.214915 -1.194857 -0.085398
5.53257 4.66394 9.40998 -0.061885 0.065542 -0.081609
4.60835 5.91029 9.36415 -0.134264 -0.232760 -0.106145
7.36596 4.44767 9.14861 1.648281 0.277342 -0.282042
4.60015 4.93348 9.25288 -0.089892 -0.015975 0.397067
8.80720 4.03319 11.28144 -0.478262 0.187123 0.581301
6.59614 5.22948 11.61230 0.077706 0.435431 0.403415
7.39209 4.02768 11.66153 0.544518 -0.507998 0.265350
-----------------------------------------------------------------------------------
total drift: 0.000468 -0.000218 -0.004023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7562408627 eV
energy without entropy= -454.7570889062 energy(sigma->0) = -454.75652354
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.214 7.203 7.791
14 0.376 0.214 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.836
19 0.365 0.273 7.197 7.835
20 0.365 0.273 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.198 7.836
23 0.365 0.273 7.198 7.835
24 0.365 0.273 7.196 7.834
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.198 7.837
27 0.365 0.274 7.199 7.838
28 0.365 0.274 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.190 7.834
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.192 7.832
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.838
41 0.366 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.367 0.276 7.200 7.843
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.196 7.839
48 0.366 0.273 7.199 7.838
49 0.362 0.230 7.203 7.795
50 0.374 0.213 7.209 7.796
51 0.357 0.213 7.205 7.776
52 0.375 0.214 7.208 7.798
53 0.374 0.218 7.221 7.813
54 0.376 0.216 7.203 7.794
55 0.377 0.216 7.209 7.802
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.204 7.793
58 0.376 0.215 7.204 7.794
59 0.376 0.216 7.201 7.794
60 0.377 0.217 7.214 7.808
61 0.377 0.218 7.199 7.794
62 0.380 0.219 7.218 7.817
63 0.376 0.217 7.201 7.794
64 0.377 0.218 7.201 7.795
65 1.130 0.605 0.337 2.073
66 1.073 0.549 0.298 1.920
67 1.167 0.666 0.351 2.184
68 1.167 0.620 0.346 2.132
69 0.149 0.634 0.000 0.783
70 0.148 0.638 0.000 0.786
71 0.155 0.622 0.000 0.777
72 0.155 0.624 0.000 0.779
73 0.522 0.694 0.111 1.327
--------------------------------------------------
tot 29.36 21.30 462.30 512.95
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): 10273.604
User time (sec): 8411.473
System time (sec): 1862.131
Elapsed time (sec): 10281.668
Maximum memory used (kb): 219356.
Average memory used (kb): N/A
Minor page faults: 302309
Major page faults: 0
Voluntary context switches: 4265