iterations/neb0_image02_iter30_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 18:57:37
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.914 0.001- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.80
5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.912 0.164 0.001- 5 2.77 4 2.77 8 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 14 2.77 1 2.77 5 2.77 6 2.77 3 2.77 13 2.77 18 2.80 25 2.80
29 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.662 0.914 0.001- 10 2.77 1 2.77 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 15 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.414 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 8 2.77 2 2.77 16 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 20 2.80 27 2.80
22 2.80
17 0.745 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.746 0.497 0.080- 36 2.76 17 2.77 29 2.77 44 2.77 41 2.77 24 2.77 19 2.77 25 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 23 2.77 18 2.77
41 2.77 3 2.80 1 2.80 2 2.81
20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 31 2.76 27 2.77 33 2.77 39 2.77 24 2.77 20 2.77 35 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.997 0.080- 39 2.77 21 2.77 46 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77
26 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.76 41 2.77 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.77 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.76 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77
23 2.78 3 2.80 12 2.80 4 2.80
27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77
33 2.77 14 2.80 16 2.80 12 2.80
28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 17 2.77 26 2.77 32 2.77
30 2.78 12 2.79 10 2.80 9 2.80
29 0.745 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.77
29 2.78 15 2.80 14 2.80 13 2.80
32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.330 0.158- 49 2.75 35 2.76 22 2.77 31 2.77 34 2.77 43 2.77 37 2.77 42 2.77
27 2.77 39 2.78 50 2.80 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 40 2.77 47 2.78 36 2.78
53 2.78 43 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 46 2.78
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 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 55 2.78
34 2.78 40 2.78 64 2.80 58 2.80
37 0.579 0.080 0.158- 30 2.77 42 2.77 48 2.77 40 2.77 31 2.77 21 2.77 33 2.77 39 2.77
38 2.78 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.77
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 2.77
55 2.78 36 2.78 56 2.80 54 2.80
41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 18 2.77 44 2.77 19 2.77 45 2.78
38 2.78 64 2.79 62 2.80 60 2.80
42 0.580 0.329 0.157- 29 2.76 48 2.76 31 2.76 49 2.76 37 2.77 25 2.77 44 2.77 41 2.77
33 2.77 43 2.77 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.76 41 2.76 26 2.76 27 2.76 53 2.77 45 2.77 33 2.77 42 2.77
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 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 46 2.77 23 2.77 38 2.77
41 2.78 63 2.79 61 2.80 62 2.81
46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 47 2.77 23 2.77 48 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.079 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.76 46 2.77 48 2.77 40 2.77 45 2.77
34 2.78 43 2.78 63 2.80 54 2.80
48 0.829 0.080 0.158- 42 2.76 30 2.77 44 2.77 37 2.77 32 2.77 40 2.77 47 2.77 29 2.77
46 2.77 59 2.79 54 2.80 52 2.81
49 0.414 0.411 0.235- 65 2.70 33 2.75 42 2.76 52 2.77 43 2.78 50 2.78 60 2.78 51 2.79
62 2.80 53 2.80
50 0.413 0.161 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.78 37 2.79 39 2.79 51 2.80
33 2.80
51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81
34 2.81
52 0.663 0.162 0.237- 54 2.76 59 2.77 49 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.665 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 62 2.78 34 2.78 51 2.80
49 2.80 55 2.80
54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80
47 2.80
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.78 51 2.78 40 2.78 58 2.78 34 2.79
53 2.80
56 0.662 0.912 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.79
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.76 52 2.78 49 2.78 62 2.78 44 2.80 41 2.80
42 2.81
61 0.413 0.912 0.236- 62 2.75 50 2.76 63 2.76 64 2.77 57 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.414 0.663 0.237- 66 2.46 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.80 41 2.80
45 2.81 43 2.82
63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.76 62 2.77 59 2.77 54 2.78 45 2.79 46 2.80
47 2.80
64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.81
65 0.530 0.385 0.319- 69 1.00 66 1.60 49 2.70
66 0.443 0.550 0.312- 69 1.03 65 1.60 62 2.46
67 0.257 0.483 0.324- 70 0.98 68 1.56
68 0.108 0.613 0.322- 70 0.98 67 1.56 53 2.74
69 0.432 0.464 0.317- 65 1.00 66 1.03
70 0.159 0.512 0.318- 67 0.98 68 0.98
71 0.584 0.421 0.388-
72 0.319 0.547 0.399-
73 0.457 0.422 0.400-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661855000 0.663707230 0.000660180
0.412016920 0.913514050 0.000513370
0.412033260 0.663690620 0.000740610
0.161985570 0.913655820 0.000585900
0.912123950 0.413451840 0.000732160
0.912070210 0.163572940 0.000711590
0.662036410 0.413606460 0.000619210
0.161897900 0.163779130 0.000679160
0.911973120 0.913674330 0.000733850
0.911857130 0.663655140 0.000689710
0.661963060 0.913556700 0.000633270
0.162012610 0.663658780 0.000746970
0.662114130 0.163473110 0.000685000
0.412072730 0.413562430 0.000729760
0.411995630 0.163526890 0.000743120
0.161982940 0.413533700 0.000696930
0.745450310 0.746589570 0.079693280
0.745566570 0.496672670 0.079655780
0.495448680 0.746763050 0.079836450
0.995834140 0.496575100 0.079871630
0.495370860 0.996708090 0.079688360
0.245508180 0.247191360 0.080023770
0.245491790 0.996974860 0.079517580
0.996037950 0.247183960 0.080022840
0.495297170 0.496776730 0.079758340
0.245584760 0.746603210 0.079772770
0.245416480 0.496651280 0.079789810
0.995634370 0.746309580 0.079688730
0.745496890 0.246797800 0.079748780
0.745347470 0.996807780 0.079773270
0.494974830 0.246973350 0.079792590
0.995662220 0.996550880 0.079782370
0.329080430 0.329851970 0.157750800
0.078959130 0.579743670 0.157245790
0.079920070 0.329895900 0.158179560
0.828772550 0.579233970 0.157255160
0.579182500 0.079842770 0.157504840
0.579074080 0.829581630 0.157350860
0.329163110 0.079294070 0.157367070
0.828860190 0.830113040 0.157162680
0.579122730 0.579122990 0.157576540
0.579684940 0.329014270 0.157277610
0.329697850 0.579578500 0.157244980
0.829337130 0.329315370 0.157356700
0.328863150 0.829703120 0.157326980
0.078903850 0.079779020 0.157319240
0.078737190 0.830150750 0.157205690
0.828856270 0.079890690 0.157522870
0.413909440 0.411113440 0.235017230
0.413278470 0.160814000 0.236391090
0.160849740 0.413680350 0.236792190
0.663419770 0.161722830 0.237109200
0.162446200 0.665305890 0.234815170
0.912076310 0.912909570 0.236488120
0.910244330 0.663796900 0.235436000
0.662416300 0.912472300 0.236357510
0.162970050 0.161190660 0.236431280
0.911726740 0.412221420 0.236454050
0.912735940 0.162093770 0.236421670
0.664150440 0.411936170 0.236594690
0.412902300 0.911712320 0.236379370
0.413659700 0.663353910 0.236885390
0.163098200 0.912572660 0.236386270
0.662302310 0.662061050 0.236466730
0.529865150 0.384734540 0.318837010
0.442834420 0.549889340 0.312206480
0.256573180 0.483423690 0.323942860
0.107574720 0.613269560 0.322367880
0.431527490 0.463873900 0.316898750
0.159064850 0.512119160 0.317617680
0.583502470 0.421257500 0.388390630
0.319368120 0.547091920 0.398891230
0.457339150 0.421842390 0.400238350
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)
0.66185500 0.66370723 0.00066018
0.41201692 0.91351405 0.00051337
0.41203326 0.66369062 0.00074061
0.16198557 0.91365582 0.00058590
0.91212395 0.41345184 0.00073216
0.91207021 0.16357294 0.00071159
0.66203641 0.41360646 0.00061921
0.16189790 0.16377913 0.00067916
0.91197312 0.91367433 0.00073385
0.91185713 0.66365514 0.00068971
0.66196306 0.91355670 0.00063327
0.16201261 0.66365878 0.00074697
0.66211413 0.16347311 0.00068500
0.41207273 0.41356243 0.00072976
0.41199563 0.16352689 0.00074312
0.16198294 0.41353370 0.00069693
0.74545031 0.74658957 0.07969328
0.74556657 0.49667267 0.07965578
0.49544868 0.74676305 0.07983645
0.99583414 0.49657510 0.07987163
0.49537086 0.99670809 0.07968836
0.24550818 0.24719136 0.08002377
0.24549179 0.99697486 0.07951758
0.99603795 0.24718396 0.08002284
0.49529717 0.49677673 0.07975834
0.24558476 0.74660321 0.07977277
0.24541648 0.49665128 0.07978981
0.99563437 0.74630958 0.07968873
0.74549689 0.24679780 0.07974878
0.74534747 0.99680778 0.07977327
0.49497483 0.24697335 0.07979259
0.99566222 0.99655088 0.07978237
0.32908043 0.32985197 0.15775080
0.07895913 0.57974367 0.15724579
0.07992007 0.32989590 0.15817956
0.82877255 0.57923397 0.15725516
0.57918250 0.07984277 0.15750484
0.57907408 0.82958163 0.15735086
0.32916311 0.07929407 0.15736707
0.82886019 0.83011304 0.15716268
0.57912273 0.57912299 0.15757654
0.57968494 0.32901427 0.15727761
0.32969785 0.57957850 0.15724498
0.82933713 0.32931537 0.15735670
0.32886315 0.82970312 0.15732698
0.07890385 0.07977902 0.15731924
0.07873719 0.83015075 0.15720569
0.82885627 0.07989069 0.15752287
0.41390944 0.41111344 0.23501723
0.41327847 0.16081400 0.23639109
0.16084974 0.41368035 0.23679219
0.66341977 0.16172283 0.23710920
0.16244620 0.66530589 0.23481517
0.91207631 0.91290957 0.23648812
0.91024433 0.66379690 0.23543600
0.66241630 0.91247230 0.23635751
0.16297005 0.16119066 0.23643128
0.91172674 0.41222142 0.23645405
0.91273594 0.16209377 0.23642167
0.66415044 0.41193617 0.23659469
0.41290230 0.91171232 0.23637937
0.41365970 0.66335391 0.23688539
0.16309820 0.91257266 0.23638627
0.66230231 0.66206105 0.23646673
0.52986515 0.38473454 0.31883701
0.44283442 0.54988934 0.31220648
0.25657318 0.48342369 0.32394286
0.10757472 0.61326956 0.32236788
0.43152749 0.46387390 0.31689875
0.15906485 0.51211916 0.31761768
0.58350247 0.42125750 0.38839063
0.31936812 0.54709192 0.39889123
0.45733915 0.42184239 0.40023835
position of ions in cartesian coordinates (Angst):
11.01714716 6.37260923 0.01917982
9.63200899 8.77113855 0.01491464
8.24730661 6.37244975 0.02151651
6.86072250 8.77249976 0.01702181
12.40457571 3.96977296 0.02127101
11.01878886 1.57055156 0.02067341
9.63273747 3.97125755 0.01798954
2.70284703 1.57253130 0.01973124
15.17586153 8.77267748 0.02132011
13.78860683 6.37210909 0.02003774
12.40337310 8.77154805 0.01839802
5.47517635 6.37214404 0.02170128
8.24699758 1.56959304 0.01990090
6.86117125 3.97083479 0.02120129
5.47425709 1.57010941 0.02158943
4.08829168 3.97055894 0.02024750
12.40341399 7.16840705 2.31528196
11.01930127 4.76882080 2.31419249
9.63263278 7.17007273 2.31944139
13.79345173 4.76788398 2.32046346
11.01732768 9.56992917 2.31513902
4.09221726 2.37341688 2.32488349
8.24842243 9.57249057 2.31017745
12.41322419 2.37334583 2.32485647
8.24516649 4.76981994 2.31717211
6.86153061 7.16853802 2.31759134
5.47406903 4.76861542 2.31808639
15.17562736 7.16571872 2.31514977
9.63336004 2.36963810 2.31689437
13.78934580 9.57088634 2.31760586
6.85682035 2.37132365 2.31816716
16.56313611 9.56841971 2.31787024
5.47699928 3.16708575 4.58304115
4.08919161 5.56643004 4.56836939
2.71482699 3.16750754 4.59549766
12.39947198 5.56153614 4.56864161
6.86394239 0.76661328 4.57589542
11.01887978 7.96525835 4.57142193
4.08896091 0.76134491 4.57189287
13.79117906 7.97036070 4.56595484
9.63101436 5.56047056 4.57797847
8.25078249 3.15904254 4.56929384
6.86819093 5.56484416 4.56834586
11.02032031 3.16193356 4.57159159
8.24548987 7.96642484 4.57072816
1.31705000 0.76600118 4.57050329
5.47484996 7.97072278 4.56720439
9.63231597 0.76707338 4.57641923
6.86795882 3.94732072 6.82781726
5.47344104 1.54406150 6.86773121
4.07654095 3.97196700 6.87938413
8.25177049 1.55278766 6.88859404
5.48911419 6.38795883 6.82194693
15.17276617 8.76533461 6.87055017
13.77151172 6.37347020 6.83998354
12.40238681 8.76113615 6.86675563
2.70038479 1.54767802 6.86889883
12.39335111 3.95795903 6.86956035
11.01797004 1.55634926 6.86861963
9.64691634 3.95522020 6.87364628
9.63183731 8.75383917 6.86739072
8.26347225 6.36921682 6.88209182
6.86705367 8.76209976 6.86759118
11.01298092 6.35680338 6.86992873
8.00731800 3.69404275 9.26298400
7.95794433 5.27978260 9.07035111
5.52443576 4.64161023 9.41132126
4.59229885 5.88833010 9.36556429
7.35576330 4.45390221 9.20667287
4.60244261 4.91713084 9.22755952
8.80445274 4.04471929 11.28368439
6.57357855 5.25292307 11.58875214
7.40893503 4.05033513 11.62788922
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4646 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4226844E+04 (-0.2538523E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14421.731563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005141 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741149
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403577.17926399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77750229
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00009879
eigenvalues EBANDS = 2471.40290910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.84447386 eV
energy without entropy = 4226.84457266 energy(sigma->0) = 4226.84450680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4330658E+04 (-0.3925398E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14421.731563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005141 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741149
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403577.17926399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77750229
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00473879
eigenvalues EBANDS = -1859.26009987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.81369753 eV
energy without entropy = -103.81843632 energy(sigma->0) = -103.81527713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3227998E+03 (-0.3015773E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14421.731563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005141 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741149
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403577.17926399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77750229
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00933220
eigenvalues EBANDS = -2182.06450233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.61350657 eV
energy without entropy = -426.62283877 energy(sigma->0) = -426.61661731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8541009E+01 (-0.8440207E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14421.731563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005141 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741149
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403577.17926399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77750229
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01160827
eigenvalues EBANDS = -2190.60778725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15451543 eV
energy without entropy = -435.16612369 energy(sigma->0) = -435.15838485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2941382E+00 (-0.2933558E+00)
number of electron 674.0000012 magnetization 69.8800199
augmentation part 188.3543755 magnetization 53.5752599
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14421.731563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99744E+01 rms(broyden)= 0.99740E+01
rms(prec ) = 0.10049E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741149
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403577.17926399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77750229
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01186733
eigenvalues EBANDS = -2190.90218456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.44865367 eV
energy without entropy = -435.46052100 energy(sigma->0) = -435.45260944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4705875E+02 (-0.1098825E+02)
number of electron 674.0000012 magnetization 67.0873239
augmentation part 199.3892334 magnetization 50.3664161
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.762885 electrons x Angstroem
Tr[quadrupol] -14408.143755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017026 eV
added-field ion interaction 6.422479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72114E+01 rms(broyden)= 0.72107E+01
rms(prec ) = 0.76959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.05772348
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -402736.37215860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83727234
PAW double counting = 52089.45973610 -50381.35129502
entropy T*S EENTRO = 0.01913793
eigenvalues EBANDS = -2905.37441060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.38990430 eV
energy without entropy = -388.40904224 energy(sigma->0) = -388.39628361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.3831215E+03 (-0.4039308E+02)
number of electron 674.0000011 magnetization 65.5311625
augmentation part 182.5415381 magnetization 46.7722584
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.257866 electrons x Angstroem
Tr[quadrupol] -14428.321975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.145646 eV
added-field ion interaction -108.696066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14521E+02 rms(broyden)= 0.14521E+02
rms(prec ) = 0.19342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
1.0805 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.81055883
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403579.36176674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.22097325
PAW double counting = 56110.08316251 -54435.70528724
entropy T*S EENTRO = -0.00484716
eigenvalues EBANDS = -2287.88826744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.51138392 eV
energy without entropy = -771.50653676 energy(sigma->0) = -771.50976820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10024
total energy-change (2. order) : 0.2758717E+03 (-0.1084080E+02)
number of electron 674.0000012 magnetization 62.7501323
augmentation part 196.0578729 magnetization 50.4636193
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.080679 electrons x Angstroem
Tr[quadrupol] -14426.412742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.126651 eV
added-field ion interaction 54.764197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90412E+01 rms(broyden)= 0.90409E+01
rms(prec ) = 0.10236E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
1.4113 0.3301 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.28981741
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403344.56283203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.17349605
PAW double counting = 58093.95540270 -56444.04261100
entropy T*S EENTRO = -0.02445302
eigenvalues EBANDS = -2386.76264036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.63973018 eV
energy without entropy = -495.61527716 energy(sigma->0) = -495.63157917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) : 0.8064156E+02 (-0.6804872E+01)
number of electron 674.0000012 magnetization 60.2294936
augmentation part 200.0511629 magnetization 48.7371703
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.575358 electrons x Angstroem
Tr[quadrupol] -14405.638832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009684 eV
added-field ion interaction -18.576908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56876E+01 rms(broyden)= 0.56872E+01
rms(prec ) = 0.76351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
1.7093 0.6317 0.3849 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.06567857
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -402730.41510414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.11829293
PAW double counting = 60806.80814297 -59185.98937114
entropy T*S EENTRO = -0.02477564
eigenvalues EBANDS = -2822.89512862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99817501 eV
energy without entropy = -414.97339937 energy(sigma->0) = -414.98991647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.4013501E+02 (-0.3787971E+01)
number of electron 674.0000012 magnetization 58.1913576
augmentation part 200.4394795 magnetization 42.5474224
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.355403 electrons x Angstroem
Tr[quadrupol] -14424.124566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053745 eV
added-field ion interaction -51.850643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30627E+01 rms(broyden)= 0.30626E+01
rms(prec ) = 0.40178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
1.9187 0.5833 0.5833 0.3939 0.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.74788297
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403188.67601786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24753450
PAW double counting = 61248.25997747 -59621.25963876
entropy T*S EENTRO = 0.01985652
eigenvalues EBANDS = -2299.53684556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.86316066 eV
energy without entropy = -374.88301718 energy(sigma->0) = -374.86977950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) :-0.1698781E+02 (-0.1980716E+01)
number of electron 674.0000013 magnetization 56.6128909
augmentation part 200.4951237 magnetization 41.1374221
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.595787 electrons x Angstroem
Tr[quadrupol] -14430.727890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010384 eV
added-field ion interaction 24.569298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45098E+01 rms(broyden)= 0.45091E+01
rms(prec ) = 0.59915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6953
2.1920 0.7066 0.4510 0.4510 0.1269 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.21118452
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403278.22668747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65659599
PAW double counting = 61905.20963246 -60282.53912348
entropy T*S EENTRO = -0.02047030
eigenvalues EBANDS = -2298.47619033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.85096856 eV
energy without entropy = -391.83049826 energy(sigma->0) = -391.84414512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9922
total energy-change (2. order) : 0.1547560E+02 (-0.5719671E+00)
number of electron 674.0000013 magnetization 55.8188395
augmentation part 200.7785728 magnetization 40.7419090
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.679817 electrons x Angstroem
Tr[quadrupol] -14425.157414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013520 eV
added-field ion interaction 23.977963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27572E+01 rms(broyden)= 0.27571E+01
rms(prec ) = 0.34490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6544
2.0135 0.6677 0.6677 0.4201 0.4201 0.1265 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.61671355
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403171.49476797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.17647512
PAW double counting = 62549.65262970 -60934.39166825
entropy T*S EENTRO = -0.00894482
eigenvalues EBANDS = -2381.25989531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.37536792 eV
energy without entropy = -376.36642310 energy(sigma->0) = -376.37238631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) : 0.2635871E+01 (-0.2827990E+00)
number of electron 674.0000013 magnetization 54.7808893
augmentation part 201.1948643 magnetization 38.7352961
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.670745 electrons x Angstroem
Tr[quadrupol] -14420.782992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013162 eV
added-field ion interaction 17.654246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20212E+01 rms(broyden)= 0.20212E+01
rms(prec ) = 0.25920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6320
2.0718 0.6289 0.6289 0.6016 0.1266 0.3712 0.3712 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.29335475
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403073.03146809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13424963
PAW double counting = 62148.84843070 -60529.39180363
entropy T*S EENTRO = -0.00039615
eigenvalues EBANDS = -2474.92595449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.73949722 eV
energy without entropy = -373.73910107 energy(sigma->0) = -373.73936517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.1215842E+01 (-0.1572144E+00)
number of electron 674.0000013 magnetization 53.1455584
augmentation part 201.1120919 magnetization 37.4783383
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.587604 electrons x Angstroem
Tr[quadrupol] -14418.071553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010101 eV
added-field ion interaction 20.725489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12883E+01 rms(broyden)= 0.12882E+01
rms(prec ) = 0.13629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
2.1326 0.7709 0.7709 0.6178 0.3893 0.3893 0.1266 0.2884 0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.36765847
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403019.83958343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.02080385
PAW double counting = 62291.07124153 -60672.72158307
entropy T*S EENTRO = -0.01408058
eigenvalues EBANDS = -2528.17388590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.95533907 eV
energy without entropy = -374.94125849 energy(sigma->0) = -374.95064554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10441
total energy-change (2. order) :-0.4903112E+01 (-0.1187661E+00)
number of electron 674.0000013 magnetization 51.0399421
augmentation part 201.0641835 magnetization 35.8733511
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.498811 electrons x Angstroem
Tr[quadrupol] -14415.907621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007279 eV
added-field ion interaction 14.617125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15973E+01 rms(broyden)= 0.15972E+01
rms(prec ) = 0.19450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
2.0465 0.8299 0.8299 0.6934 0.6934 0.3895 0.3895 0.1266 0.2376 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.26211650
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403001.45072205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.76022072
PAW double counting = 62492.48820026 -60875.52407677
entropy T*S EENTRO = -0.01653478
eigenvalues EBANDS = -2540.71174547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.85845152 eV
energy without entropy = -379.84191674 energy(sigma->0) = -379.85293993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10603
total energy-change (2. order) :-0.2660218E+01 (-0.1339715E+00)
number of electron 674.0000013 magnetization 49.1538263
augmentation part 200.5509152 magnetization 33.6448333
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.298702 electrons x Angstroem
Tr[quadrupol] -14418.824986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002610 eV
added-field ion interaction 7.861948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13577E+01 rms(broyden)= 0.13577E+01
rms(prec ) = 0.16677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6610
1.9060 1.0757 1.0757 0.7175 0.7175 0.4527 0.3664 0.3664 0.1266 0.2676
0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.51160849
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403096.42720758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.33425383
PAW double counting = 62425.33417920 -60805.68064611
entropy T*S EENTRO = -0.00817885
eigenvalues EBANDS = -2442.91676862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51866958 eV
energy without entropy = -382.51049073 energy(sigma->0) = -382.51594329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10757
total energy-change (2. order) :-0.2978433E+01 (-0.1266043E+00)
number of electron 674.0000013 magnetization 45.8523441
augmentation part 200.2031937 magnetization 30.5746362
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.136329 electrons x Angstroem
Tr[quadrupol] -14421.492083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000544 eV
added-field ion interaction 2.367968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10007E+01 rms(broyden)= 0.10007E+01
rms(prec ) = 0.11868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
1.9102 1.9102 1.0777 0.6836 0.6836 0.6525 0.3683 0.3683 0.1266 0.2770
0.2408 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01969500
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403173.86720013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98732259
PAW double counting = 62345.88238366 -60724.41000918
entropy T*S EENTRO = -0.00538098
eigenvalues EBANDS = -2362.43800351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49710250 eV
energy without entropy = -385.49172152 energy(sigma->0) = -385.49530884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.5472384E+01 (-0.1681730E+00)
number of electron 674.0000013 magnetization 43.5509435
augmentation part 200.0820688 magnetization 28.8914791
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.033701 electrons x Angstroem
Tr[quadrupol] -14423.651735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -1.490343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71290E+00 rms(broyden)= 0.71287E+00
rms(prec ) = 0.83513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
2.0741 2.0741 1.1078 0.6775 0.6775 0.6895 0.3805 0.3805 0.4093 0.1266
0.2580 0.2580 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.16189449
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403227.14511057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.99012495
PAW double counting = 62278.57685819 -60656.51520390
entropy T*S EENTRO = -0.00498705
eigenvalues EBANDS = -2307.36715223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.96948605 eV
energy without entropy = -390.96449901 energy(sigma->0) = -390.96782370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10697
total energy-change (2. order) :-0.3327811E+01 (-0.7980731E-01)
number of electron 674.0000013 magnetization 40.7249101
augmentation part 200.1906179 magnetization 26.7844633
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.031751 electrons x Angstroem
Tr[quadrupol] -14423.269769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.688316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76089E+00 rms(broyden)= 0.76088E+00
rms(prec ) = 0.94461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.1917 2.1917 0.9629 0.9629 0.7389 0.7389 0.5170 0.3789 0.3789 0.1266
0.3672 0.2663 0.2370 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96392582
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403212.47983475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.62047650
PAW double counting = 62260.32743271 -60638.86547385
entropy T*S EENTRO = -0.01009769
eigenvalues EBANDS = -2322.18781593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.29729714 eV
energy without entropy = -394.28719944 energy(sigma->0) = -394.29393124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.3405730E+01 (-0.1227901E+00)
number of electron 674.0000013 magnetization 39.2143290
augmentation part 200.3702450 magnetization 26.5829026
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.063714 electrons x Angstroem
Tr[quadrupol] -14422.476680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 3.577943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86202E+00 rms(broyden)= 0.86201E+00
rms(prec ) = 0.10552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
2.2157 2.2157 1.0106 1.0106 0.7643 0.7643 0.5012 0.5012 0.3717 0.3717
0.1266 0.2829 0.2460 0.2460 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.23009495
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403178.40603920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.37186233
PAW double counting = 62175.98330069 -60554.71338169
entropy T*S EENTRO = -0.01519333
eigenvalues EBANDS = -2362.48776140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.70302757 eV
energy without entropy = -397.68783425 energy(sigma->0) = -397.69796313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10611
total energy-change (2. order) :-0.1216527E+01 (-0.3590578E-01)
number of electron 674.0000013 magnetization 36.8945703
augmentation part 200.4057535 magnetization 24.8773142
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.098030 electrons x Angstroem
Tr[quadrupol] -14422.330793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction 5.505031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85068E+00 rms(broyden)= 0.85068E+00
rms(prec ) = 0.10430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7392
2.4754 2.1184 1.1592 1.1592 0.7075 0.7075 0.6792 0.6792 0.3741 0.3741
0.1266 0.3352 0.2597 0.2597 0.1906 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.15702077
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403169.95285301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.61561934
PAW double counting = 62132.59149593 -60511.21532046
entropy T*S EENTRO = -0.01670768
eigenvalues EBANDS = -2373.43289912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.91955416 eV
energy without entropy = -398.90284648 energy(sigma->0) = -398.91398493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11372
total energy-change (2. order) :-0.1986576E+01 (-0.6080452E-01)
number of electron 674.0000013 magnetization 32.7217704
augmentation part 200.3621475 magnetization 21.6272457
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.122033 electrons x Angstroem
Tr[quadrupol] -14422.588049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction 6.852915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83309E+00 rms(broyden)= 0.83309E+00
rms(prec ) = 0.10086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8182
3.3398 2.2315 1.4318 1.4318 0.6997 0.6997 0.7164 0.7164 0.5486 0.3758
0.3758 0.1266 0.3199 0.2633 0.2419 0.1909 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.50475060
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403172.59775095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.26911918
PAW double counting = 62088.40787925 -60466.87898039
entropy T*S EENTRO = -0.01531260
eigenvalues EBANDS = -2372.92992516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.90613002 eV
energy without entropy = -400.89081742 energy(sigma->0) = -400.90102582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12437
total energy-change (2. order) :-0.2963383E+01 (-0.1272310E+00)
number of electron 674.0000013 magnetization 28.1348684
augmentation part 200.2461223 magnetization 18.7727752
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.095798 electrons x Angstroem
Tr[quadrupol] -14423.580553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction 4.808036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70467E+00 rms(broyden)= 0.70466E+00
rms(prec ) = 0.81680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8810
4.5338 2.3004 1.5255 1.5255 0.7128 0.7128 0.7466 0.7466 0.6281 0.3745
0.3745 0.1266 0.3727 0.2838 0.2652 0.2417 0.1909 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46003867
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403189.63768764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.12920257
PAW double counting = 61987.46105294 -60365.39578914
entropy T*S EENTRO = -0.02280683
eigenvalues EBANDS = -2355.19761381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.86951318 eV
energy without entropy = -403.84670635 energy(sigma->0) = -403.86191090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12482
total energy-change (2. order) :-0.3148136E+01 (-0.1095665E+00)
number of electron 674.0000013 magnetization 26.3261949
augmentation part 200.1657016 magnetization 18.8053891
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.010175 electrons x Angstroem
Tr[quadrupol] -14424.931780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.480322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55010E+00 rms(broyden)= 0.55009E+00
rms(prec ) = 0.59171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
4.8336 2.3167 1.5609 1.5609 0.7162 0.7162 0.7706 0.7706 0.5665 0.3735
0.3735 0.1266 0.3676 0.2847 0.2847 0.2592 0.2407 0.1909 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13259015
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403208.14943031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.61190864
PAW double counting = 61863.67543447 -60241.00994924
entropy T*S EENTRO = -0.02706072
eigenvalues EBANDS = -2333.58523247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.01764942 eV
energy without entropy = -406.99058870 energy(sigma->0) = -407.00862918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.1773329E+01 (-0.1895812E-01)
number of electron 674.0000013 magnetization 25.2509337
augmentation part 200.1187332 magnetization 18.5640755
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.046532 electrons x Angstroem
Tr[quadrupol] -14425.525610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -2.057761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51971E+00 rms(broyden)= 0.51971E+00
rms(prec ) = 0.54957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
4.8675 2.3277 1.5699 1.5699 0.7170 0.7170 0.7719 0.7719 0.5572 0.3730
0.3730 0.3527 0.1266 0.2747 0.2747 0.2591 0.2411 0.1909 0.1969 0.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59444694
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403216.70648374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06447857
PAW double counting = 61827.60614274 -60204.76967418
entropy T*S EENTRO = -0.02915154
eigenvalues EBANDS = -2322.88482721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79097836 eV
energy without entropy = -408.76182682 energy(sigma->0) = -408.78126118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10618
total energy-change (2. order) :-0.8027344E+00 (-0.6525718E-02)
number of electron 674.0000013 magnetization 24.6661514
augmentation part 200.1013378 magnetization 18.5149030
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.105675 electrons x Angstroem
Tr[quadrupol] -14425.851735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -8.771994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51767E+00 rms(broyden)= 0.51767E+00
rms(prec ) = 0.54843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8229
4.8121 2.2866 1.5476 1.5476 0.5147 0.7165 0.7165 0.7778 0.7778 0.3743
0.3743 0.4711 0.4185 0.4185 0.1266 0.3311 0.2615 0.2414 0.1909 0.1969
0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.87995052
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403221.86882694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37511170
PAW double counting = 61809.22767450 -60186.30588748
entropy T*S EENTRO = -0.02991463
eigenvalues EBANDS = -2311.20591051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59371277 eV
energy without entropy = -409.56379813 energy(sigma->0) = -409.58374122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10570
total energy-change (2. order) :-0.2637560E+00 (-0.2154771E-02)
number of electron 674.0000013 magnetization 26.1016098
augmentation part 200.0921097 magnetization 20.2529418
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.121558 electrons x Angstroem
Tr[quadrupol] -14426.048809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -7.914324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51230E+00 rms(broyden)= 0.51230E+00
rms(prec ) = 0.53816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8734
4.7489 2.1016 2.1777 1.4865 1.4865 0.7187 0.7187 0.7870 0.7870 0.6149
0.6149 0.3754 0.3754 0.4343 0.1266 0.3271 0.2695 0.2659 0.2416 0.1908
0.1965 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.73751421
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403224.62965859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14884044
PAW double counting = 61799.07956762 -60176.11126037
entropy T*S EENTRO = -0.02976322
eigenvalues EBANDS = -2309.38679889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85746874 eV
energy without entropy = -409.82770551 energy(sigma->0) = -409.84754766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) : 0.4909501E+00 (-0.4005242E-02)
number of electron 674.0000013 magnetization 29.6224135
augmentation part 200.1157335 magnetization 22.9649162
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.071025 electrons x Angstroem
Tr[quadrupol] -14425.689905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -3.776585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50770E+00 rms(broyden)= 0.50770E+00
rms(prec ) = 0.53911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
5.1218 3.8574 2.1760 1.4284 1.4284 0.9812 0.9812 0.7159 0.7159 0.6726
0.6726 0.6328 0.3750 0.3750 0.1266 0.3597 0.3011 0.2653 0.2415 0.2539
0.1908 0.1963 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.87553878
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403218.14861543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.58389942
PAW double counting = 61823.30529431 -60200.46356403
entropy T*S EENTRO = -0.02887385
eigenvalues EBANDS = -2319.82428795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36651869 eV
energy without entropy = -409.33764484 energy(sigma->0) = -409.35689407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14284
total energy-change (2. order) :-0.9490528E-01 (-0.1859966E-01)
number of electron 674.0000013 magnetization 32.1395525
augmentation part 200.1557336 magnetization 23.3872331
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.007598 electrons x Angstroem
Tr[quadrupol] -14424.982202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.358677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47020E+00 rms(broyden)= 0.47018E+00
rms(prec ) = 0.47741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0267
5.5082 5.2007 2.2494 1.3575 1.3575 1.1738 1.1738 0.7135 0.7135 0.6823
0.6823 0.6260 0.3750 0.3750 0.1266 0.3803 0.3276 0.3104 0.2607 0.2408
0.2512 0.1909 0.1963 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01094633
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403208.35631008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81774377
PAW double counting = 61845.45923394 -60222.70327037
entropy T*S EENTRO = -0.01296722
eigenvalues EBANDS = -2334.01089040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46142397 eV
energy without entropy = -409.44845675 energy(sigma->0) = -409.45710156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13987
total energy-change (2. order) :-0.9327391E+00 (-0.1360031E-01)
number of electron 674.0000013 magnetization 33.0702802
augmentation part 200.1539287 magnetization 23.4201076
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.046020 electrons x Angstroem
Tr[quadrupol] -14424.556581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 2.035087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54451E+00 rms(broyden)= 0.54450E+00
rms(prec ) = 0.56382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9980
5.7916 5.1564 2.2603 1.3432 1.3432 1.1925 1.1925 0.7133 0.7133 0.6835
0.6835 0.6231 0.3750 0.3750 0.3800 0.1266 0.3251 0.3122 0.2600 0.2519
0.2407 0.1909 0.1963 0.1688 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68729601
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403201.09993239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32762364
PAW double counting = 61843.61273506 -60220.75503179
entropy T*S EENTRO = -0.01163990
eigenvalues EBANDS = -2343.48930375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.39416306 eV
energy without entropy = -410.38252316 energy(sigma->0) = -410.39028309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.1706934E+00 (-0.8758863E-03)
number of electron 674.0000013 magnetization 23.2575086
augmentation part 200.1594328 magnetization 13.3626447
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.066744 electrons x Angstroem
Tr[quadrupol] -14424.282239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 2.951536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56666E+00 rms(broyden)= 0.56666E+00
rms(prec ) = 0.58480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
6.5059 1.9150 1.9150 2.1372 1.5109 1.5109 1.1146 1.1146 0.7141 0.7141
0.6889 0.6889 0.6040 0.5151 0.3750 0.3750 0.3555 0.1266 0.3047 0.2602
0.2584 0.2412 0.1909 0.1961 0.2042 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.60367669
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403196.88122456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21483413
PAW double counting = 61850.53762575 -60227.69493628
entropy T*S EENTRO = -0.01168462
eigenvalues EBANDS = -2348.66723768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.56485650 eV
energy without entropy = -410.55317189 energy(sigma->0) = -410.56096163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16367
total energy-change (2. order) :-0.1280030E+01 (-0.7120230E-01)
number of electron 674.0000013 magnetization 14.9072404
augmentation part 200.0752444 magnetization 8.7170382
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.194935 electrons x Angstroem
Tr[quadrupol] -14427.797598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001112 eV
added-field ion interaction -7.457199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54657E+00 rms(broyden)= 0.54655E+00
rms(prec ) = 0.59236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0593
8.7851 2.3821 2.3821 2.1121 1.6284 1.6284 1.1448 1.1448 0.7143 0.7143
0.7028 0.7028 0.5745 0.5745 0.3750 0.3750 0.1266 0.3610 0.3610 0.3037
0.2647 0.2515 0.2416 0.1687 0.1909 0.1965 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.19396061
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403247.92421360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79420974
PAW double counting = 61764.65465759 -60141.51595199
entropy T*S EENTRO = -0.02565988
eigenvalues EBANDS = -2287.35597867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84488614 eV
energy without entropy = -411.81922626 energy(sigma->0) = -411.83633285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16016
total energy-change (2. order) :-0.5221373E+00 (-0.4431565E-01)
number of electron 674.0000013 magnetization 6.4454364
augmentation part 199.9409804 magnetization 3.8632402
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.446332 electrons x Angstroem
Tr[quadrupol] -14430.768717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005828 eV
added-field ion interaction -17.074332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57674E+00 rms(broyden)= 0.57670E+00
rms(prec ) = 0.62117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
11.8741 2.5728 2.5728 2.1550 1.6543 1.6543 1.1389 1.1389 0.7142 0.7142
0.6595 0.6595 0.5848 0.5491 0.5491 0.3750 0.3750 0.1266 0.3636 0.3099
0.2983 0.2626 0.2413 0.2510 0.1687 0.1965 0.1908 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.57211116
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403288.06290239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35582933
PAW double counting = 61696.41953199 -60073.00744512
entropy T*S EENTRO = -0.00612022
eigenvalues EBANDS = -2237.97211828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36702347 eV
energy without entropy = -412.36090325 energy(sigma->0) = -412.36498340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15640
total energy-change (2. order) :-0.1221508E+01 (-0.3074627E-01)
number of electron 674.0000013 magnetization 6.2208868
augmentation part 199.7225327 magnetization 4.8528288
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.654729 electrons x Angstroem
Tr[quadrupol] -14433.335144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012541 eV
added-field ion interaction -15.279230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47994E+00 rms(broyden)= 0.47939E+00
rms(prec ) = 0.52808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
11.9141 2.5681 2.5681 2.1607 1.6610 1.6610 1.1308 1.1308 0.7142 0.7142
0.6577 0.6577 0.5903 0.5479 0.5479 0.3750 0.3750 0.1266 0.3631 0.3109
0.2973 0.2626 0.2413 0.2510 0.1687 0.1965 0.1908 0.1902 0.0249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.36049989
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403307.82838298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18771820
PAW double counting = 61614.04493987 -59990.42307018
entropy T*S EENTRO = 0.01075339
eigenvalues EBANDS = -2220.27507925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58853100 eV
energy without entropy = -413.59928439 energy(sigma->0) = -413.59211546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) :-0.2654715E+00 (-0.5655636E-03)
number of electron 674.0000013 magnetization 3.4532290
augmentation part 199.8344937 magnetization 2.2112068
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.653707 electrons x Angstroem
Tr[quadrupol] -14433.297960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012502 eV
added-field ion interaction -15.255383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41948E+00 rms(broyden)= 0.41944E+00
rms(prec ) = 0.45681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
13.6435 2.5429 2.5429 2.0586 1.6693 1.6693 1.1109 1.1109 0.7150 0.7150
0.7584 0.7584 0.5908 0.5237 0.4336 0.4336 0.3751 0.3751 0.1266 0.3564
0.3292 0.3077 0.2655 0.2420 0.2507 0.1963 0.1908 0.1904 0.1687 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.38438681
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403305.31282109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91196063
PAW double counting = 61611.96734305 -59988.33277964
entropy T*S EENTRO = 0.01037681
eigenvalues EBANDS = -2222.81655912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85400249 eV
energy without entropy = -413.86437930 energy(sigma->0) = -413.85746143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14633
total energy-change (2. order) :-0.6786973E+00 (-0.8991783E-02)
number of electron 674.0000013 magnetization 3.4384747
augmentation part 199.2327024 magnetization 3.1529963
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.729230 electrons x Angstroem
Tr[quadrupol] -14434.660222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015557 eV
added-field ion interaction -12.666361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82728E+00 rms(broyden)= 0.82585E+00
rms(prec ) = 0.97015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
13.7435 2.5621 2.5621 2.0584 1.6500 1.6500 1.1199 1.1199 0.7149 0.7149
0.7534 0.7534 0.5724 0.5358 0.4198 0.4198 0.3751 0.3751 0.0521 0.1266
0.3545 0.3289 0.3066 0.2659 0.2421 0.2504 0.1963 0.1908 0.1903 0.1687
0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.97035310
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403318.62828089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52562879
PAW double counting = 61630.31682387 -60007.09744151
entropy T*S EENTRO = 0.03570549
eigenvalues EBANDS = -2211.98957871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53269980 eV
energy without entropy = -414.56840529 energy(sigma->0) = -414.54460163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) : 0.6579005E+00 (-0.5576339E-03)
number of electron 674.0000013 magnetization 3.9027642
augmentation part 199.2396781 magnetization 3.6278190
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.711643 electrons x Angstroem
Tr[quadrupol] -14433.385019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014816 eV
added-field ion interaction -37.840068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82426E+00 rms(broyden)= 0.82421E+00
rms(prec ) = 0.96898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
13.4799 2.5979 2.5979 2.0113 1.6648 1.6648 1.1434 1.1434 0.7150 0.7150
0.7158 0.7158 0.5044 0.5044 0.5474 0.5361 0.3749 0.3749 0.3713 0.3713
0.1266 0.3332 0.3210 0.2997 0.2678 0.2423 0.2491 0.1687 0.1964 0.1908
0.1897 0.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.79738740
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403317.36776906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12486433
PAW double counting = 61631.05288151 -60007.84086850
entropy T*S EENTRO = 0.03499286
eigenvalues EBANDS = -2188.01037790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87479930 eV
energy without entropy = -413.90979215 energy(sigma->0) = -413.88646358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11543
total energy-change (2. order) : 0.2407257E+00 (-0.9232858E-03)
number of electron 674.0000013 magnetization 3.3045593
augmentation part 199.4058415 magnetization 3.3289599
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.690630 electrons x Angstroem
Tr[quadrupol] -14432.230841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013954 eV
added-field ion interaction -49.086202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67609E+00 rms(broyden)= 0.67591E+00
rms(prec ) = 0.78712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
13.6179 2.6022 2.6022 2.0185 1.6553 1.6553 1.1561 1.1561 0.7146 0.7146
0.7128 0.7128 0.5567 0.5567 0.5764 0.4923 0.3749 0.3749 0.4306 0.4306
0.3493 0.1266 0.3087 0.2996 0.2657 0.2419 0.2502 0.1964 0.1908 0.1895
0.1687 0.1049 0.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.55211508
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403307.07703668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15372940
PAW double counting = 61640.84611397 -60017.73211307
entropy T*S EENTRO = 0.01956712
eigenvalues EBANDS = -2186.73053953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63407364 eV
energy without entropy = -413.65364077 energy(sigma->0) = -413.64059602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10985
total energy-change (2. order) :-0.1448270E+00 (-0.6378203E-03)
number of electron 674.0000013 magnetization 3.8267736
augmentation part 199.5593221 magnetization 4.2741308
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.695211 electrons x Angstroem
Tr[quadrupol] -14432.007955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014139 eV
added-field ion interaction -55.634534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59402E+00 rms(broyden)= 0.59364E+00
rms(prec ) = 0.67182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
13.7216 2.6398 2.6398 1.9590 1.6773 1.6773 1.1864 1.1864 0.7680 0.7680
0.7094 0.7094 0.6865 0.6865 0.4647 0.5285 0.5285 0.4516 0.4516 0.3750
0.3750 0.3587 0.1266 0.3082 0.3023 0.2630 0.2413 0.2521 0.1965 0.1908
0.1687 0.1857 0.1843 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.00359766
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403306.34545875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00608360
PAW double counting = 61633.33831718 -60010.19308514
entropy T*S EENTRO = 0.01739350
eigenvalues EBANDS = -2180.93983875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77890064 eV
energy without entropy = -413.79629415 energy(sigma->0) = -413.78469848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12898
total energy-change (2. order) :-0.3339030E+00 (-0.1775461E-02)
number of electron 674.0000013 magnetization 2.6899562
augmentation part 199.9688960 magnetization 2.2518362
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.655045 electrons x Angstroem
Tr[quadrupol] -14431.586611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012553 eV
added-field ion interaction -54.374651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34655E+00 rms(broyden)= 0.34436E+00
rms(prec ) = 0.38616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
16.3845 2.6012 2.6012 2.0212 2.0212 1.5700 1.3192 1.3192 0.9100 0.9100
0.7127 0.7127 0.4658 0.6467 0.6467 0.6125 0.5293 0.5293 0.3750 0.3750
0.3722 0.3722 0.3519 0.1266 0.3102 0.2727 0.2674 0.2415 0.2499 0.1964
0.1908 0.1891 0.1687 0.1718 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.26506723
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403294.23156303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51871875
PAW double counting = 61650.30825305 -60027.34427133
entropy T*S EENTRO = 0.00618939
eigenvalues EBANDS = -2193.96928779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11280366 eV
energy without entropy = -414.11899305 energy(sigma->0) = -414.11486679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15438
total energy-change (2. order) :-0.8784287E+00 (-0.5559109E-02)
number of electron 674.0000013 magnetization 1.4028184
augmentation part 200.0227902 magnetization 1.2005839
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.638883 electrons x Angstroem
Tr[quadrupol] -14431.171979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011941 eV
added-field ion interaction -54.939211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27550E+00 rms(broyden)= 0.27518E+00
rms(prec ) = 0.31226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
18.9198 2.4644 2.4644 2.1788 2.1788 1.5204 1.4317 1.4317 0.8744 0.8744
0.7126 0.7126 0.4655 0.6779 0.6779 0.6320 0.5614 0.5614 0.3750 0.3750
0.4009 0.4009 0.3691 0.1266 0.3129 0.3086 0.2581 0.2581 0.2417 0.2417
0.1964 0.1908 0.1891 0.1686 0.1697 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.70111905
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403273.36539571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50499541
PAW double counting = 61704.98320871 -60082.54701357
entropy T*S EENTRO = 0.00433944
eigenvalues EBANDS = -2213.60657576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99123236 eV
energy without entropy = -414.99557180 energy(sigma->0) = -414.99267884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14145
total energy-change (2. order) :-0.3846220E+00 (-0.2243843E-02)
number of electron 674.0000013 magnetization 0.3833196
augmentation part 200.0375121 magnetization 0.4443316
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.689026 electrons x Angstroem
Tr[quadrupol] -14432.405147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013889 eV
added-field ion interaction -32.525916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24095E+00 rms(broyden)= 0.24094E+00
rms(prec ) = 0.26463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
21.0699 2.3503 2.3503 2.2365 2.2365 1.5267 1.5267 1.5411 0.9346 0.9346
0.7138 0.7138 0.4636 0.6836 0.6836 0.6253 0.5802 0.5802 0.4370 0.4370
0.3750 0.3750 0.3894 0.3375 0.3084 0.1266 0.2697 0.2678 0.2414 0.2507
0.1964 0.1908 0.1888 0.1888 0.1687 0.1642 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.11246640
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403264.51722271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00463703
PAW double counting = 61715.37319832 -60093.14258007
entropy T*S EENTRO = 0.00322250
eigenvalues EBANDS = -2244.54366590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37585438 eV
energy without entropy = -415.37907688 energy(sigma->0) = -415.37692854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13343
total energy-change (2. order) :-0.1539202E+00 (-0.1560684E-02)
number of electron 674.0000013 magnetization 0.4636413
augmentation part 200.0668668 magnetization 0.6997464
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.671419 electrons x Angstroem
Tr[quadrupol] -14431.653706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013188 eV
added-field ion interaction -41.710998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20015E+00 rms(broyden)= 0.20014E+00
rms(prec ) = 0.21529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
21.8833 2.3334 2.3334 2.3057 2.3057 1.5636 1.5636 1.5519 0.9664 0.9664
0.7146 0.7146 0.4620 0.7343 0.7343 0.6093 0.5275 0.5275 0.5296 0.5296
0.3750 0.3750 0.3739 0.3739 0.3125 0.3125 0.1266 0.2625 0.2625 0.2417
0.2479 0.1964 0.1908 0.1892 0.1687 0.1731 0.1665 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.92808483
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403251.36174548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71397279
PAW double counting = 61718.44881639 -60096.37986108
entropy T*S EENTRO = 0.00375935
eigenvalues EBANDS = -2248.21689149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52977463 eV
energy without entropy = -415.53353397 energy(sigma->0) = -415.53102774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12353
total energy-change (2. order) :-0.2184068E+00 (-0.8799273E-03)
number of electron 674.0000013 magnetization 0.9754074
augmentation part 200.0942829 magnetization 1.1714461
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.636733 electrons x Angstroem
Tr[quadrupol] -14430.821457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011861 eV
added-field ion interaction -43.355734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16783E+00 rms(broyden)= 0.16783E+00
rms(prec ) = 0.17764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
21.9601 2.3564 2.3564 2.3927 2.3927 1.5482 1.5482 1.5829 0.9877 0.9877
0.7150 0.7150 0.7958 0.7958 0.4610 0.5872 0.5872 0.6031 0.5225 0.5225
0.3750 0.3750 0.3738 0.3738 0.3520 0.3138 0.1266 0.2907 0.2593 0.2593
0.2426 0.2426 0.1964 0.1908 0.1888 0.1687 0.1735 0.1640 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.28467571
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403232.98376722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39374088
PAW double counting = 61729.35305813 -60107.42525975
entropy T*S EENTRO = 0.00316385
eigenvalues EBANDS = -2264.70788314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74818147 eV
energy without entropy = -415.75134532 energy(sigma->0) = -415.74923609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11900
total energy-change (2. order) :-0.1462097E+00 (-0.7488062E-03)
number of electron 674.0000013 magnetization 1.2388227
augmentation part 200.1082497 magnetization 1.3067378
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.592876 electrons x Angstroem
Tr[quadrupol] -14430.009601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010283 eV
added-field ion interaction -42.138401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14439E+00 rms(broyden)= 0.14439E+00
rms(prec ) = 0.15218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
21.9818 2.3756 2.3756 2.4156 2.4156 1.6269 1.5241 1.5241 1.0534 1.0534
0.8208 0.8208 0.7146 0.7146 0.4605 0.6250 0.6250 0.5895 0.5411 0.5411
0.3749 0.3749 0.4009 0.4009 0.3691 0.3183 0.3099 0.1266 0.2611 0.2611
0.2541 0.2412 0.2412 0.1964 0.1908 0.1892 0.1686 0.1706 0.1653 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.50358664
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403213.60692080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17744661
PAW double counting = 61743.90348353 -60122.07666625
entropy T*S EENTRO = 0.00191248
eigenvalues EBANDS = -2285.13132346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89439120 eV
energy without entropy = -415.89630368 energy(sigma->0) = -415.89502869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11418
total energy-change (2. order) :-0.8586829E-01 (-0.6042596E-03)
number of electron 674.0000013 magnetization 1.1643533
augmentation part 200.1223664 magnetization 1.1457755
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.546612 electrons x Angstroem
Tr[quadrupol] -14429.368658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008741 eV
added-field ion interaction -38.850218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13676E+00 rms(broyden)= 0.13676E+00
rms(prec ) = 0.14332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
21.9499 2.3981 2.3981 2.3853 2.3853 1.7172 1.5273 1.5273 1.2010 1.2010
0.7132 0.7132 0.7957 0.7957 0.4601 0.6889 0.6889 0.5899 0.5522 0.5522
0.4662 0.4662 0.3750 0.3750 0.3859 0.3416 0.3135 0.3135 0.1266 0.2657
0.2657 0.2508 0.2411 0.2301 0.1964 0.1908 0.1891 0.1686 0.1712 0.1648
0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.79331231
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403194.88203148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02858900
PAW double counting = 61751.57224741 -60129.79814048
entropy T*S EENTRO = 0.00143368
eigenvalues EBANDS = -2307.02975999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98025949 eV
energy without entropy = -415.98169317 energy(sigma->0) = -415.98073739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12605
total energy-change (2. order) : 0.9050651E-03 (-0.1486343E-02)
number of electron 674.0000013 magnetization 1.0430873
augmentation part 200.1544346 magnetization 0.9808823
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.475403 electrons x Angstroem
Tr[quadrupol] -14428.442602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006612 eV
added-field ion interaction -32.370643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14993E+00 rms(broyden)= 0.14993E+00
rms(prec ) = 0.15593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
21.8008 2.4166 2.4166 2.4516 2.4516 1.8357 1.6772 1.6772 1.2650 1.2650
0.8443 0.8443 0.7137 0.7137 0.4598 0.6656 0.6656 0.6150 0.6150 0.5569
0.4563 0.4563 0.3750 0.3750 0.4304 0.4168 0.3537 0.1266 0.3087 0.2964
0.2606 0.2606 0.2496 0.2414 0.2303 0.1964 0.1908 0.1891 0.1686 0.1708
0.1651 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.27501573
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403164.62422891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94163172
PAW double counting = 61751.43771395 -60129.67890276
entropy T*S EENTRO = 0.00140181
eigenvalues EBANDS = -2343.66607604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97935443 eV
energy without entropy = -415.98075624 energy(sigma->0) = -415.97982170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13753
total energy-change (2. order) : 0.1186361E+00 (-0.3452122E-02)
number of electron 674.0000013 magnetization 0.7571444
augmentation part 200.1888601 magnetization 0.6511343
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.375567 electrons x Angstroem
Tr[quadrupol] -14427.047819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004126 eV
added-field ion interaction -24.452120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20379E+00 rms(broyden)= 0.20379E+00
rms(prec ) = 0.21269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
21.8023 2.4242 2.4242 2.5001 2.5001 1.8335 1.7303 1.7303 1.2627 1.2627
0.8554 0.8554 0.7138 0.7138 0.4598 0.6896 0.6896 0.5987 0.5987 0.5567
0.4853 0.4853 0.3750 0.3750 0.3862 0.3862 0.3677 0.1266 0.3091 0.2913
0.2694 0.2694 0.2662 0.2497 0.2414 0.2244 0.1964 0.1908 0.1891 0.1193
0.1686 0.1711 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.19602417
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403123.36219342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95291938
PAW double counting = 61759.73641578 -60138.02600174
entropy T*S EENTRO = 0.00116237
eigenvalues EBANDS = -2392.69313497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86071837 eV
energy without entropy = -415.86188074 energy(sigma->0) = -415.86110583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12792
total energy-change (2. order) : 0.1886248E+00 (-0.2275511E-02)
number of electron 674.0000013 magnetization 0.6008311
augmentation part 200.2068272 magnetization 0.5150052
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.317431 electrons x Angstroem
Tr[quadrupol] -14426.160316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002948 eV
added-field ion interaction -19.720009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26351E+00 rms(broyden)= 0.26351E+00
rms(prec ) = 0.27817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
21.7675 2.4186 2.4186 2.4933 2.4933 1.8512 1.7212 1.7212 1.2644 1.2644
0.8591 0.8591 0.7138 0.7138 0.4599 0.6923 0.6923 0.6072 0.6072 0.2509
0.5432 0.4732 0.4732 0.3750 0.3750 0.4237 0.4237 0.3654 0.1266 0.3087
0.3010 0.2747 0.2665 0.2665 0.2496 0.2414 0.2269 0.1964 0.1908 0.1891
0.1686 0.1710 0.1650 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.92931404
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403097.68379710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07348795
PAW double counting = 61766.91059101 -60145.23126864
entropy T*S EENTRO = 0.00076024
eigenvalues EBANDS = -2423.00527113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67209356 eV
energy without entropy = -415.67285381 energy(sigma->0) = -415.67234698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) : 0.7271161E-01 (-0.2048386E-03)
number of electron 674.0000013 magnetization 1.7195749
augmentation part 200.2101973 magnetization 1.6604995
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.312465 electrons x Angstroem
Tr[quadrupol] -14426.073853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002856 eV
added-field ion interaction -18.479184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28121E+00 rms(broyden)= 0.28121E+00
rms(prec ) = 0.29807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
20.5609 3.1231 2.1890 2.1890 1.9275 1.7955 1.7955 0.9453 0.4845 1.0551
1.0551 0.7402 0.7402 0.7577 0.7577 0.6892 0.6892 0.5213 0.5213 0.3141
0.3141 0.4204 0.4204 0.3874 0.0979 0.3366 0.3055 0.3055 0.2667 0.2667
0.2513 0.2456 0.2371 0.1605 0.1636 0.1689 0.2067 0.1898 0.1898 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.17023107
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403093.86265303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13436578
PAW double counting = 61767.12479036 -60145.44484279
entropy T*S EENTRO = 0.00064008
eigenvalues EBANDS = -2428.05600348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59938195 eV
energy without entropy = -415.60002203 energy(sigma->0) = -415.59959531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14684
total energy-change (2. order) : 0.2021452E-01 (-0.1297481E-02)
number of electron 674.0000013 magnetization 0.4847914
augmentation part 200.2343352 magnetization 0.1648479
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.226695 electrons x Angstroem
Tr[quadrupol] -14424.845496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001503 eV
added-field ion interaction -12.730400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29345E+00 rms(broyden)= 0.29345E+00
rms(prec ) = 0.32318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
21.6718 3.1914 2.2187 2.2187 1.3918 1.9776 1.8848 1.8848 1.1462 1.1462
0.4568 0.7781 0.7781 0.7649 0.7649 0.6809 0.6809 0.5293 0.5293 0.3109
0.3109 0.4372 0.4372 0.0973 0.3829 0.3358 0.3204 0.3204 0.2923 0.1598
0.1632 0.1689 0.1897 0.1897 0.2067 0.1964 0.2475 0.2475 0.2369 0.2566
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.92036784
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403060.82029858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07574205
PAW double counting = 61788.75505425 -60167.24913872
entropy T*S EENTRO = 0.00109572
eigenvalues EBANDS = -2466.59608006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57916744 eV
energy without entropy = -415.58026316 energy(sigma->0) = -415.57953268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14229
total energy-change (2. order) :-0.2115574E+00 (-0.1774706E-02)
number of electron 674.0000013 magnetization 0.4471396
augmentation part 200.2634492 magnetization 0.3595436
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.212775 electrons x Angstroem
Tr[quadrupol] -14424.813369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001324 eV
added-field ion interaction -11.313846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23985E+00 rms(broyden)= 0.23985E+00
rms(prec ) = 0.25680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
21.9192 3.2335 2.1939 2.1939 1.7623 1.9142 1.9142 1.7314 1.2199 1.2199
0.5561 0.7784 0.7784 0.8370 0.8370 0.6808 0.6808 0.5384 0.5384 0.5106
0.3909 0.3909 0.0924 0.3833 0.3833 0.2591 0.2591 0.2777 0.2777 0.3314
0.3031 0.3031 0.1664 0.1664 0.1759 0.1894 0.1894 0.1963 0.2167 0.2360
0.2522 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.33710067
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403051.38728978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81956798
PAW double counting = 61776.27613578 -60154.82652458
entropy T*S EENTRO = 0.00031470
eigenvalues EBANDS = -2477.34411971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79072489 eV
energy without entropy = -415.79103959 energy(sigma->0) = -415.79082979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13501
total energy-change (2. order) :-0.3138459E+00 (-0.2470046E-02)
number of electron 674.0000013 magnetization 0.8547336
augmentation part 200.2705183 magnetization 0.8080924
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.212329 electrons x Angstroem
Tr[quadrupol] -14424.950503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001319 eV
added-field ion interaction -11.290136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16535E+00 rms(broyden)= 0.16535E+00
rms(prec ) = 0.17287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
22.0009 3.2468 2.1086 2.1432 2.1432 1.9634 1.9634 1.6550 1.4102 1.4102
0.5260 0.8394 0.8394 0.8526 0.8526 0.6739 0.6739 0.6090 0.6090 0.5223
0.5223 0.4135 0.4135 0.2864 0.2864 0.0946 0.3796 0.3482 0.3160 0.3160
0.1575 0.2917 0.2673 0.2673 0.1644 0.1687 0.1899 0.1899 0.2150 0.1966
0.2543 0.2376 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.36081585
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403053.41427460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51181022
PAW double counting = 61775.41423464 -60154.02934987
entropy T*S EENTRO = 0.00093435
eigenvalues EBANDS = -2475.28283142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10457076 eV
energy without entropy = -416.10550512 energy(sigma->0) = -416.10488221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13107
total energy-change (2. order) :-0.2191373E+00 (-0.2078878E-02)
number of electron 674.0000013 magnetization 0.3030333
augmentation part 200.2549430 magnetization 0.2152249
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.212088 electrons x Angstroem
Tr[quadrupol] -14425.031295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001316 eV
added-field ion interaction -11.277327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10286E+00 rms(broyden)= 0.10286E+00
rms(prec ) = 0.10729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
22.6903 3.2837 2.1700 2.1971 2.1971 2.0281 2.0281 2.0011 1.5280 1.5280
0.5130 0.8482 0.8482 0.8418 0.8418 0.6741 0.6741 0.6705 0.6705 0.5216
0.5216 0.4124 0.4124 0.3106 0.3106 0.0940 0.3836 0.3674 0.3464 0.1550
0.3129 0.3129 0.1686 0.1646 0.1898 0.1898 0.1966 0.2114 0.2366 0.2422
0.2655 0.2655 0.2815 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.37362844
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403058.43933661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31967458
PAW double counting = 61784.40986861 -60163.06159020
entropy T*S EENTRO = 0.00123287
eigenvalues EBANDS = -2470.26127576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32370802 eV
energy without entropy = -416.32494088 energy(sigma->0) = -416.32411897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13080
total energy-change (2. order) :-0.1238634E+00 (-0.6508882E-03)
number of electron 674.0000013 magnetization -0.6891568
augmentation part 200.2435955 magnetization -0.6628577
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.169957 electrons x Angstroem
Tr[quadrupol] -14424.463498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000845 eV
added-field ion interaction -9.037093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87025E-01 rms(broyden)= 0.87024E-01
rms(prec ) = 0.93725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
21.1872 2.5258 2.7818 2.2054 2.2054 2.5214 1.6061 1.3562 1.0668 1.0668
0.3827 0.9128 0.7523 0.7523 0.6328 0.6328 0.5537 0.5537 0.4498 0.4498
0.4678 0.0991 0.3929 0.2714 0.2714 0.1213 0.3552 0.3213 0.3213 0.1682
0.1658 0.2969 0.1892 0.1954 0.2149 0.2149 0.2730 0.2730 0.2503 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.61433331
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403046.53527441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20065978
PAW double counting = 61793.71477353 -60172.38025209
entropy T*S EENTRO = 0.00143139
eigenvalues EBANDS = -2484.39733302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44757144 eV
energy without entropy = -416.44900284 energy(sigma->0) = -416.44804857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12760
total energy-change (2. order) :-0.2823078E-01 (-0.5761767E-03)
number of electron 674.0000013 magnetization -0.5577273
augmentation part 200.2468814 magnetization -0.3435009
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.152919 electrons x Angstroem
Tr[quadrupol] -14423.984952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000684 eV
added-field ion interaction -7.674878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10966E+00 rms(broyden)= 0.10966E+00
rms(prec ) = 0.11407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
21.3308 2.5875 3.1511 2.5538 2.2105 2.2105 1.6200 1.3159 1.1421 1.1421
0.3906 0.8977 0.8156 0.8156 0.6449 0.6449 0.5633 0.5633 0.4709 0.4587
0.4071 0.4071 0.3391 0.3391 0.0992 0.1219 0.3550 0.3315 0.2475 0.2475
0.1680 0.1661 0.2977 0.2821 0.2821 0.1893 0.1954 0.2196 0.2196 0.2506
0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.97670910
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403034.69643083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15013241
PAW double counting = 61791.93966369 -60170.59575257
entropy T*S EENTRO = 0.00202343
eigenvalues EBANDS = -2497.58623750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47580222 eV
energy without entropy = -416.47782565 energy(sigma->0) = -416.47647669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11845
total energy-change (2. order) :-0.8767309E-01 (-0.3575424E-03)
number of electron 674.0000013 magnetization 0.0996144
augmentation part 200.2453032 magnetization 0.2796500
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.135872 electrons x Angstroem
Tr[quadrupol] -14423.485485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000540 eV
added-field ion interaction -6.819294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92001E-01 rms(broyden)= 0.92001E-01
rms(prec ) = 0.98231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
20.9053 3.7534 2.5456 2.5815 2.1794 2.1794 1.6310 1.4386 1.4386 0.4023
0.9553 0.9553 0.9428 0.6315 0.6315 0.6512 0.6512 0.5843 0.5843 0.4823
0.4823 0.4759 0.1089 0.1089 0.3855 0.3855 0.3683 0.2237 0.2237 0.1658
0.1681 0.3185 0.3185 0.1893 0.1952 0.2193 0.2193 0.2888 0.2888 0.2397
0.2506 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.83243693
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403024.67205593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04807941
PAW double counting = 61795.06321889 -60173.71998359
entropy T*S EENTRO = 0.00166806
eigenvalues EBANDS = -2508.45092914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56347530 eV
energy without entropy = -416.56514336 energy(sigma->0) = -416.56403132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13127
total energy-change (2. order) :-0.1346466E+00 (-0.8436135E-03)
number of electron 674.0000013 magnetization 0.3448292
augmentation part 200.2378971 magnetization 0.3776899
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.102705 electrons x Angstroem
Tr[quadrupol] -14422.726164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -5.154675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58856E-01 rms(broyden)= 0.58855E-01
rms(prec ) = 0.66911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
20.5627 4.7396 2.5458 2.6498 2.2141 2.2141 1.8362 1.4371 1.4371 0.4016
0.9629 0.9629 0.9582 0.7655 0.7655 0.6577 0.6577 0.5674 0.5674 0.4743
0.4743 0.4779 0.4779 0.1104 0.1104 0.4161 0.2217 0.2217 0.3636 0.3546
0.3271 0.1657 0.1681 0.1893 0.1953 0.2196 0.2196 0.2981 0.2875 0.2823
0.2397 0.2506 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49728714
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403011.55516258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91543517
PAW double counting = 61803.19305442 -60181.85372572
entropy T*S EENTRO = 0.00094052
eigenvalues EBANDS = -2523.23004092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69812192 eV
energy without entropy = -416.69906244 energy(sigma->0) = -416.69843542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12393
total energy-change (2. order) :-0.7449648E-01 (-0.4049691E-03)
number of electron 674.0000013 magnetization 0.2222834
augmentation part 200.2316422 magnetization 0.1885370
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.078627 electrons x Angstroem
Tr[quadrupol] -14422.147434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -3.946242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53970E-01 rms(broyden)= 0.53969E-01
rms(prec ) = 0.61732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
20.8293 5.7759 2.5458 2.7090 2.2199 2.2199 2.0374 1.5220 1.1418 1.1418
0.4012 1.0052 1.0052 0.8213 0.8213 0.6329 0.6329 0.5889 0.5683 0.5683
0.4794 0.4794 0.4742 0.4413 0.1106 0.1106 0.3605 0.3605 0.2232 0.2232
0.3184 0.3184 0.1657 0.1680 0.1893 0.1953 0.2148 0.2238 0.2970 0.2866
0.2784 0.2398 0.2507 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70584785
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403001.62936145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84559348
PAW double counting = 61807.32413573 -60185.97741789
entropy T*S EENTRO = 0.00077839
eigenvalues EBANDS = -2534.37628457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77261839 eV
energy without entropy = -416.77339678 energy(sigma->0) = -416.77287786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11440
total energy-change (2. order) :-0.5774530E-01 (-0.1817812E-03)
number of electron 674.0000013 magnetization -0.1594220
augmentation part 200.2302792 magnetization -0.1803123
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.065429 electrons x Angstroem
Tr[quadrupol] -14421.687399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction -5.235946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52926E-01 rms(broyden)= 0.52925E-01
rms(prec ) = 0.60434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1245
14.3487 5.2915 2.1499 2.6788 1.8228 1.6559 1.6559 1.4192 1.4192 0.4233
1.0339 0.9313 0.7169 0.7169 0.7346 0.6076 0.6076 0.4791 0.4791 0.5532
0.5061 0.4572 0.0838 0.0838 0.4016 0.3632 0.3334 0.3149 0.1752 0.1660
0.1681 0.1898 0.2038 0.2933 0.2705 0.2505 0.2505 0.2553 0.2402 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.41619998
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -402995.60795867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78541092
PAW double counting = 61806.67650925 -60185.32151018
entropy T*S EENTRO = 0.00074137
eigenvalues EBANDS = -2539.11384642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83036369 eV
energy without entropy = -416.83110507 energy(sigma->0) = -416.83061082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10773
total energy-change (2. order) :-0.2724576E-01 (-0.7697418E-04)
number of electron 674.0000013 magnetization -0.0993339
augmentation part 200.2348989 magnetization -0.0491583
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.077002 electrons x Angstroem
Tr[quadrupol] -14421.597941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction -7.540621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58893E-01 rms(broyden)= 0.58893E-01
rms(prec ) = 0.68705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
14.3819 5.9722 2.1560 2.5878 1.8476 1.8052 1.8052 1.4540 1.4540 1.1350
0.4183 0.9248 0.7299 0.7299 0.7864 0.6006 0.6006 0.4776 0.4776 0.5806
0.4984 0.0861 0.0861 0.4565 0.4344 0.3842 0.3539 0.3299 0.1658 0.1683
0.1791 0.1903 0.2036 0.3002 0.2934 0.2461 0.2461 0.2689 0.2555 0.2479
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11147680
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -402994.96307084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74414701
PAW double counting = 61803.79252089 -60182.45262874
entropy T*S EENTRO = 0.00068740
eigenvalues EBANDS = -2537.42483204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85760945 eV
energy without entropy = -416.85829685 energy(sigma->0) = -416.85783859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11215
total energy-change (2. order) :-0.4814397E-01 (-0.9819948E-04)
number of electron 674.0000013 magnetization -0.1774290
augmentation part 200.2340206 magnetization -0.1449025
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.080727 electrons x Angstroem
Tr[quadrupol] -14421.594771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -5.978511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51699E-01 rms(broyden)= 0.51699E-01
rms(prec ) = 0.61635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
14.6842 6.7540 2.1238 2.4866 2.4100 1.7824 1.7824 1.4763 1.4763 1.2312
0.4259 0.8842 0.8842 0.7369 0.7369 0.6682 0.6041 0.6041 0.4794 0.4794
0.5327 0.4988 0.0894 0.0894 0.4460 0.3944 0.3575 0.3402 0.1656 0.1683
0.1807 0.1908 0.3118 0.2048 0.2980 0.2842 0.2439 0.2439 0.2675 0.2360
0.2522 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.67356929
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -402993.35006853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69144698
PAW double counting = 61803.09320929 -60181.75648961
entropy T*S EENTRO = 0.00076369
eigenvalues EBANDS = -2540.59227460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90575342 eV
energy without entropy = -416.90651712 energy(sigma->0) = -416.90600799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.4443728E-01 (-0.5494149E-04)
number of electron 674.0000013 magnetization -0.0930225
augmentation part 200.2359078 magnetization -0.0504962
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.087324 electrons x Angstroem
Tr[quadrupol] -14421.482328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -7.769768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49736E-01 rms(broyden)= 0.49736E-01
rms(prec ) = 0.58651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
14.1649 7.8878 2.0926 2.5446 2.5446 1.8355 1.8355 1.4786 1.4786 0.4236
1.1125 1.1125 0.8967 0.7367 0.7367 0.7400 0.6229 0.6229 0.4711 0.4711
0.5318 0.5101 0.5101 0.0887 0.0887 0.4128 0.3694 0.3513 0.3300 0.1656
0.1682 0.1807 0.1908 0.2053 0.3051 0.2938 0.2173 0.2529 0.2529 0.2704
0.2556 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.88227976
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -402992.91933948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64282497
PAW double counting = 61800.50422536 -60179.16580827
entropy T*S EENTRO = 0.00078472
eigenvalues EBANDS = -2539.22924784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95019070 eV
energy without entropy = -416.95097543 energy(sigma->0) = -416.95045228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11191
total energy-change (2. order) :-0.1512539E-01 (-0.5382648E-04)
number of electron 674.0000013 magnetization -0.0471578
augmentation part 200.2323769 magnetization -0.0236309
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.096582 electrons x Angstroem
Tr[quadrupol] -14421.551980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction -8.593539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42124E-01 rms(broyden)= 0.42124E-01
rms(prec ) = 0.49486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
13.4138 8.6619 2.1137 2.5905 2.5905 1.8333 1.8333 1.4383 1.4383 1.3246
1.3246 0.4057 0.9309 0.7127 0.7127 0.6900 0.6313 0.6313 0.4760 0.4760
0.5360 0.5360 0.5265 0.5265 0.0860 0.0860 0.3832 0.3517 0.3517 0.3325
0.1656 0.1682 0.1821 0.1929 0.1990 0.2096 0.3054 0.2937 0.2518 0.2518
0.2694 0.2548 0.2427 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.05845894
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -402995.73250578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62926668
PAW double counting = 61799.54864107 -60178.20409144
entropy T*S EENTRO = 0.00082004
eigenvalues EBANDS = -2535.59999566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96531609 eV
energy without entropy = -416.96613613 energy(sigma->0) = -416.96558944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.2120433E-02 (-0.3283864E-04)
number of electron 674.0000013 magnetization -0.0433038
augmentation part 200.2280681 magnetization -0.0277587
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.107643 electrons x Angstroem
Tr[quadrupol] -14421.678190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction -9.256466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37856E-01 rms(broyden)= 0.37856E-01
rms(prec ) = 0.44630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
11.5562 5.7603 2.0309 2.4851 2.4851 1.8216 1.6346 1.6346 1.3476 1.3476
1.0492 0.4089 0.9157 0.6861 0.6861 0.5141 0.5141 0.6156 0.4869 0.4869
0.5273 0.5273 0.0729 0.0729 0.3777 0.3753 0.1660 0.1719 0.1915 0.1915
0.3174 0.3100 0.2144 0.2922 0.2755 0.2755 0.2579 0.2450 0.2450 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.39546606
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -402999.43282571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62896601
PAW double counting = 61799.34835804 -60178.00109418
entropy T*S EENTRO = 0.00081887
eigenvalues EBANDS = -2531.24121569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96743652 eV
energy without entropy = -416.96825540 energy(sigma->0) = -416.96770948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.1191438E-02 (-0.3229288E-04)
number of electron 674.0000013 magnetization -0.0557133
augmentation part 200.2252153 magnetization -0.0396845
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.121477 electrons x Angstroem
Tr[quadrupol] -14421.768629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -11.533477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34155E-01 rms(broyden)= 0.34154E-01
rms(prec ) = 0.40495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
11.5094 6.5234 2.0439 2.6963 2.6963 2.0058 1.6541 1.6541 1.2855 1.2855
1.1405 0.4053 0.9956 0.6983 0.6983 0.6403 0.6403 0.4887 0.4887 0.6276
0.5697 0.4872 0.0832 0.0832 0.4035 0.3737 0.1666 0.1666 0.3459 0.3322
0.1913 0.1913 0.2057 0.3031 0.2387 0.2434 0.2434 0.2565 0.2756 0.2684
0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.11836225
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403003.75921833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62681260
PAW double counting = 61798.13587132 -60176.78653668
entropy T*S EENTRO = 0.00086534
eigenvalues EBANDS = -2524.63887451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96862796 eV
energy without entropy = -416.96949330 energy(sigma->0) = -416.96891641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11017
total energy-change (2. order) :-0.2894580E-02 (-0.2894889E-04)
number of electron 674.0000013 magnetization -0.0565788
augmentation part 200.2228752 magnetization -0.0370290
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.136052 electrons x Angstroem
Tr[quadrupol] -14421.842320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000542 eV
added-field ion interaction -13.729076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31458E-01 rms(broyden)= 0.31457E-01
rms(prec ) = 0.37504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
11.5570 7.5761 2.0397 2.8223 2.8223 2.0101 1.6516 1.6516 1.2556 1.2556
1.3309 0.4053 0.9972 0.7653 0.7653 0.6583 0.6583 0.4994 0.4994 0.5863
0.5863 0.4890 0.0747 0.1079 0.4136 0.3707 0.3707 0.1658 0.1658 0.3348
0.3348 0.1888 0.1936 0.1996 0.3001 0.2287 0.2755 0.2755 0.2634 0.2566
0.2436 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.92265321
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403007.58288593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61968420
PAW double counting = 61797.02546854 -60175.67722335
entropy T*S EENTRO = 0.00089173
eigenvalues EBANDS = -2518.61420101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97152254 eV
energy without entropy = -416.97241428 energy(sigma->0) = -416.97181979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10344
total energy-change (2. order) :-0.9608914E-03 (-0.1877076E-04)
number of electron 674.0000013 magnetization -0.0762952
augmentation part 200.2211476 magnetization -0.0566274
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.147886 electrons x Angstroem
Tr[quadrupol] -14421.886079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000640 eV
added-field ion interaction -15.364489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29560E-01 rms(broyden)= 0.29560E-01
rms(prec ) = 0.35271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
11.4638 8.5887 2.0400 2.8986 2.8986 2.0166 1.2940 1.2940 1.6112 1.6112
1.4370 0.4061 0.9975 0.8191 0.8191 0.5324 0.5324 0.6600 0.6600 0.5887
0.5887 0.5630 0.0754 0.4703 0.1177 0.4040 0.3745 0.1621 0.1621 0.1797
0.1925 0.1925 0.3348 0.3348 0.2249 0.2417 0.2417 0.3041 0.2574 0.2616
0.2750 0.2750 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.28714233
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403010.19919607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61352423
PAW double counting = 61796.33084421 -60174.98299518
entropy T*S EENTRO = 0.00089495
eigenvalues EBANDS = -2514.35678797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97248343 eV
energy without entropy = -416.97337838 energy(sigma->0) = -416.97278175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9781
total energy-change (2. order) : 0.1133795E-02 (-0.1393317E-04)
number of electron 674.0000013 magnetization -0.1095334
augmentation part 200.2188846 magnetization -0.0866731
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.158845 electrons x Angstroem
Tr[quadrupol] -14421.963063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000738 eV
added-field ion interaction -16.503092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28017E-01 rms(broyden)= 0.28017E-01
rms(prec ) = 0.33338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
11.4262 9.2716 2.1650 3.0343 2.7834 1.9770 1.4211 1.4211 1.6116 1.6116
1.4993 0.3746 0.9981 0.9084 0.9084 0.5394 0.5394 0.6501 0.6501 0.6497
0.6497 0.5626 0.4873 0.0720 0.4113 0.3837 0.1192 0.3479 0.3479 0.3306
0.1651 0.1651 0.1791 0.1922 0.1922 0.2040 0.3001 0.2430 0.2413 0.2573
0.2584 0.2729 0.2729 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.14844038
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403012.99822332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61141821
PAW double counting = 61795.79439180 -60174.44528858
entropy T*S EENTRO = 0.00089248
eigenvalues EBANDS = -2510.41707068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97134964 eV
energy without entropy = -416.97224212 energy(sigma->0) = -416.97164713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9946
total energy-change (2. order) : 0.1455452E-02 (-0.1713997E-04)
number of electron 674.0000013 magnetization -0.0702007
augmentation part 200.2166541 magnetization -0.0409274
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.171419 electrons x Angstroem
Tr[quadrupol] -14422.059961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000860 eV
added-field ion interaction -17.809478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26092E-01 rms(broyden)= 0.26091E-01
rms(prec ) = 0.31009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
8.3525 7.7573 3.6407 1.8879 2.3390 2.0369 1.6886 1.4840 1.4840 0.3603
0.9541 0.9541 0.7363 0.7363 0.7648 0.7648 0.5122 0.5122 0.5971 0.5750
0.5750 0.4978 0.0744 0.0744 0.4129 0.3709 0.1647 0.1647 0.1776 0.1997
0.2146 0.3158 0.3098 0.2994 0.2392 0.2392 0.2443 0.2719 0.2597 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.84193341
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403016.32633500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60842682
PAW double counting = 61795.02806823 -60173.67892634
entropy T*S EENTRO = 0.00088921
eigenvalues EBANDS = -2505.77804059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96989419 eV
energy without entropy = -416.97078340 energy(sigma->0) = -416.97019059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10702
total energy-change (2. order) : 0.3978032E-02 (-0.2542583E-04)
number of electron 674.0000013 magnetization -0.0730102
augmentation part 200.2128544 magnetization -0.0509707
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.185393 electrons x Angstroem
Tr[quadrupol] -14422.191451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001006 eV
added-field ion interaction -19.261266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23500E-01 rms(broyden)= 0.23500E-01
rms(prec ) = 0.27967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
8.0951 8.0951 3.7008 1.9774 2.3451 2.0590 1.7001 1.4928 1.4928 0.3370
0.7428 0.7428 0.9479 0.9156 0.8234 0.7642 0.5179 0.5179 0.6067 0.5754
0.5754 0.4802 0.4147 0.1074 0.1156 0.1156 0.3756 0.1645 0.1759 0.1814
0.3207 0.3120 0.3002 0.3002 0.2147 0.2740 0.2635 0.2402 0.2402 0.2389
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.38999950
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403020.88605734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61240714
PAW double counting = 61794.49019643 -60173.13943402
entropy T*S EENTRO = 0.00087731
eigenvalues EBANDS = -2499.76799523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96591615 eV
energy without entropy = -416.96679346 energy(sigma->0) = -416.96620859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8634
total energy-change (2. order) : 0.9519033E-03 (-0.7580996E-05)
number of electron 674.0000013 magnetization -0.0471070
augmentation part 200.2114355 magnetization -0.0241618
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.193573 electrons x Angstroem
Tr[quadrupol] -14422.251749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001096 eV
added-field ion interaction -20.111168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22183E-01 rms(broyden)= 0.22183E-01
rms(prec ) = 0.26406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
8.8855 7.9293 3.6836 2.0848 2.4024 2.0840 1.7373 1.5058 1.5058 0.3309
0.9338 0.9338 0.9292 0.7167 0.7167 0.7616 0.5526 0.5526 0.6103 0.5769
0.5769 0.4891 0.4891 0.0822 0.4179 0.3786 0.1598 0.1598 0.1612 0.1763
0.2078 0.2078 0.3118 0.3118 0.2935 0.2575 0.2575 0.2761 0.2402 0.2402
0.2448 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.54000657
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403023.03771560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61079493
PAW double counting = 61794.12433106 -60172.77415968
entropy T*S EENTRO = 0.00086989
eigenvalues EBANDS = -2496.76318148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96496425 eV
energy without entropy = -416.96583414 energy(sigma->0) = -416.96525421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10598
total energy-change (2. order) : 0.2151013E-02 (-0.2646865E-04)
number of electron 674.0000013 magnetization -0.0174293
augmentation part 200.2082798 magnetization 0.0009458
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.208746 electrons x Angstroem
Tr[quadrupol] -14422.364060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001275 eV
added-field ion interaction -21.687544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19447E-01 rms(broyden)= 0.19447E-01
rms(prec ) = 0.23191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
10.5033 7.7313 3.5140 2.1285 2.4328 2.1198 1.8362 1.5138 1.5138 0.3332
0.7808 0.7808 0.9747 0.9361 0.9361 0.7994 0.6092 0.6092 0.5153 0.5153
0.6147 0.6147 0.5849 0.0785 0.4290 0.3873 0.3681 0.1787 0.1787 0.1649
0.1781 0.1781 0.2018 0.2018 0.3143 0.3006 0.3006 0.2299 0.2749 0.2621
0.2496 0.2496 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.96345179
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403027.17253467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60871953
PAW double counting = 61793.55279581 -60172.20310560
entropy T*S EENTRO = 0.00087180
eigenvalues EBANDS = -2491.04710197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96281324 eV
energy without entropy = -416.96368504 energy(sigma->0) = -416.96310384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12854
total energy-change (2. order) : 0.3056059E-02 (-0.8016571E-04)
number of electron 674.0000013 magnetization -0.0049904
augmentation part 200.2023115 magnetization 0.0072768
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.235816 electrons x Angstroem
Tr[quadrupol] -14422.852520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001627 eV
added-field ion interaction -18.871269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14678E-01 rms(broyden)= 0.14677E-01
rms(prec ) = 0.17570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
12.2122 7.8000 3.4213 2.1707 2.3426 2.0150 1.9092 1.5659 1.5659 1.1229
1.1229 0.3261 0.9817 0.9817 0.7214 0.7214 0.8255 0.8255 0.5082 0.5082
0.6261 0.6261 0.5733 0.5324 0.4288 0.0836 0.1124 0.3779 0.3389 0.1575
0.1646 0.1754 0.1828 0.1862 0.3165 0.2133 0.3012 0.2859 0.2295 0.2426
0.2683 0.2485 0.2614 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.77937488
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403034.85356541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60382948
PAW double counting = 61792.28314500 -60170.93216746
entropy T*S EENTRO = 0.00085140
eigenvalues EBANDS = -2486.17531514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95975718 eV
energy without entropy = -416.96060858 energy(sigma->0) = -416.96004098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) : 0.1633574E-02 (-0.3265533E-04)
number of electron 674.0000013 magnetization 0.0191981
augmentation part 200.1984648 magnetization 0.0280846
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.252839 electrons x Angstroem
Tr[quadrupol] -14423.083431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001870 eV
added-field ion interaction -18.724755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11405E-01 rms(broyden)= 0.11404E-01
rms(prec ) = 0.13766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0343
9.6708 4.9802 2.6512 2.3074 2.3074 1.7911 1.6832 1.4023 0.7278 0.7278
1.1242 1.1242 0.9348 0.8449 0.6925 0.6925 0.6448 0.6448 0.6082 0.5176
0.5176 0.0851 0.4325 0.3949 0.1251 0.3674 0.3327 0.1747 0.1660 0.1641
0.1875 0.2002 0.3129 0.2740 0.2740 0.2763 0.2623 0.2556 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.92564590
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403039.80265160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60091942
PAW double counting = 61791.30196380 -60169.94829578
entropy T*S EENTRO = 0.00083405
eigenvalues EBANDS = -2481.37062945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95812360 eV
energy without entropy = -416.95895765 energy(sigma->0) = -416.95840162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12071
total energy-change (2. order) : 0.1641562E-02 (-0.5437975E-04)
number of electron 674.0000013 magnetization 0.0181317
augmentation part 200.1935077 magnetization 0.0217103
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.275181 electrons x Angstroem
Tr[quadrupol] -14423.217942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002215 eV
added-field ion interaction -22.021449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86319E-02 rms(broyden)= 0.86292E-02
rms(prec ) = 0.10222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
10.0717 5.4876 2.8363 2.3097 2.3097 1.8010 1.6859 1.3074 1.3074 0.7247
0.7247 1.0916 0.9937 0.8631 0.7040 0.7040 0.5956 0.5956 0.6140 0.6140
0.5161 0.5161 0.0865 0.4215 0.3692 0.3398 0.1624 0.1624 0.1662 0.1734
0.1911 0.3177 0.2095 0.2715 0.2715 0.2419 0.2457 0.2572 0.2572 0.2863
0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.62860653
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403046.26257216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59797380
PAW double counting = 61789.69551592 -60168.33751739
entropy T*S EENTRO = 0.00081887
eigenvalues EBANDS = -2471.61339767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95648204 eV
energy without entropy = -416.95730091 energy(sigma->0) = -416.95675500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10106
total energy-change (2. order) : 0.1120739E-03 (-0.1928968E-04)
number of electron 674.0000013 magnetization 0.0158703
augmentation part 200.1908586 magnetization 0.0184886
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.289185 electrons x Angstroem
Tr[quadrupol] -14423.195990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002447 eV
added-field ion interaction -25.730604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57105E-02 rms(broyden)= 0.57084E-02
rms(prec ) = 0.64738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
11.1921 5.9801 2.9827 2.3247 2.3247 1.7977 1.6041 1.5451 1.5451 0.7129
0.7129 1.0392 1.0392 0.8672 0.7600 0.7132 0.6028 0.6028 0.6232 0.6232
0.5248 0.5248 0.4523 0.0842 0.3969 0.3727 0.1578 0.1578 0.1665 0.1723
0.1893 0.3186 0.2098 0.2998 0.2216 0.2815 0.2796 0.2629 0.2629 0.2490
0.2490 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.91921996
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403049.68956237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59411414
PAW double counting = 61788.86596036 -60167.50578662
entropy T*S EENTRO = 0.00078911
eigenvalues EBANDS = -2464.47519461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95636997 eV
energy without entropy = -416.95715908 energy(sigma->0) = -416.95663301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9897
total energy-change (2. order) :-0.3872277E-03 (-0.1690690E-04)
number of electron 674.0000013 magnetization 0.0153289
augmentation part 200.1883167 magnetization 0.0168890
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.301140 electrons x Angstroem
Tr[quadrupol] -14423.247075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002653 eV
added-field ion interaction -27.692797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33660E-02 rms(broyden)= 0.33634E-02
rms(prec ) = 0.37913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
11.7274 6.1221 3.0755 2.2843 2.2843 1.8696 1.8696 1.7133 1.4426 0.7109
0.7109 1.1516 0.9634 0.9634 0.8176 0.7422 0.6125 0.6125 0.6325 0.6325
0.5441 0.5239 0.5239 0.0837 0.4325 0.3704 0.3704 0.1554 0.1640 0.1640
0.1725 0.1883 0.1997 0.2099 0.3180 0.3020 0.2478 0.2478 0.2602 0.2602
0.2733 0.2733 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.95682092
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403052.88010205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58989958
PAW double counting = 61787.92206165 -60166.55894832
entropy T*S EENTRO = 0.00078604
eigenvalues EBANDS = -2459.32136508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95675720 eV
energy without entropy = -416.95754324 energy(sigma->0) = -416.95701921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7475
total energy-change (2. order) :-0.2532384E-03 (-0.3289120E-05)
number of electron 674.0000013 magnetization 0.0112082
augmentation part 200.1874524 magnetization 0.0120417
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.305173 electrons x Angstroem
Tr[quadrupol] -14423.234943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002725 eV
added-field ion interaction -28.974143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25707E-02 rms(broyden)= 0.25698E-02
rms(prec ) = 0.32003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
12.3963 6.1138 3.2941 2.2162 2.2162 2.2461 2.0187 1.7026 1.4041 0.7407
0.7407 1.1987 1.0023 1.0023 0.8668 0.7146 0.7146 0.6199 0.6199 0.6316
0.6316 0.5130 0.5101 0.5101 0.0703 0.4150 0.3772 0.3350 0.1595 0.1595
0.1642 0.1722 0.1820 0.1918 0.2029 0.3167 0.3019 0.2780 0.2780 0.2491
0.2491 0.2638 0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.67540376
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403053.96880011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58815778
PAW double counting = 61787.54128595 -60166.17673373
entropy T*S EENTRO = 0.00078726
eigenvalues EBANDS = -2456.95120140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95701043 eV
energy without entropy = -416.95779769 energy(sigma->0) = -416.95727285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7864
total energy-change (2. order) :-0.5722817E-03 (-0.4696279E-05)
number of electron 674.0000013 magnetization 0.0093624
augmentation part 200.1863533 magnetization 0.0100440
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.306651 electrons x Angstroem
Tr[quadrupol] -14423.975282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002751 eV
added-field ion interaction -15.390575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46772E-02 rms(broyden)= 0.46767E-02
rms(prec ) = 0.68355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9193
6.6122 3.3482 2.1898 2.1898 2.0280 1.8739 1.5489 1.4175 1.4175 1.2125
1.0451 0.9715 0.7978 0.7978 0.7463 0.7463 0.0210 0.6972 0.6339 0.6051
0.5382 0.4997 0.4177 0.4010 0.3587 0.1654 0.1670 0.1739 0.1832 0.1856
0.2202 0.3390 0.3184 0.3051 0.2975 0.2789 0.2480 0.2506 0.2577 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.25894485
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.31301179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58565263
PAW double counting = 61787.14974345 -60165.78419806
entropy T*S EENTRO = 0.00080359
eigenvalues EBANDS = -2469.18960744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95758272 eV
energy without entropy = -416.95838630 energy(sigma->0) = -416.95785058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6423
total energy-change (2. order) :-0.9525256E-04 (-0.1156399E-05)
number of electron 674.0000013 magnetization 0.0076749
augmentation part 200.1860217 magnetization 0.0082064
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.308115 electrons x Angstroem
Tr[quadrupol] -14424.267615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002777 eV
added-field ion interaction -9.948274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30465E-02 rms(broyden)= 0.30462E-02
rms(prec ) = 0.44914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9204
6.7111 3.4150 2.2329 2.0583 2.0583 1.8814 1.5980 1.4368 1.4368 1.3014
1.0759 0.9590 0.8016 0.8016 0.8258 0.7286 0.7286 0.0212 0.6613 0.6225
0.5952 0.5018 0.4896 0.4098 0.3985 0.1655 0.1670 0.1738 0.1831 0.1857
0.2208 0.3385 0.3385 0.3184 0.3046 0.2931 0.2791 0.2477 0.2477 0.2657
0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.70121920
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.61201915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58465781
PAW double counting = 61787.09758005 -60165.73185614
entropy T*S EENTRO = 0.00078974
eigenvalues EBANDS = -2474.33213955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95767797 eV
energy without entropy = -416.95846771 energy(sigma->0) = -416.95794122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6036
total energy-change (2. order) :-0.2013355E-03 (-0.3656704E-06)
number of electron 674.0000013 magnetization 0.0057915
augmentation part 200.1859765 magnetization 0.0065096
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.309178 electrons x Angstroem
Tr[quadrupol] -14424.404519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002797 eV
added-field ion interaction -7.215213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82707E-03 rms(broyden)= 0.82603E-03
rms(prec ) = 0.10933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9239
6.7175 3.4309 2.3018 2.0350 2.0350 1.9452 1.7722 1.6035 1.4158 1.4158
1.0790 0.9526 0.8837 0.8073 0.8073 0.7278 0.7278 0.0144 0.6931 0.6265
0.6077 0.5336 0.4977 0.4064 0.4064 0.3858 0.1655 0.1669 0.1740 0.1811
0.1862 0.2211 0.3424 0.3225 0.3225 0.3007 0.2935 0.2481 0.2481 0.2572
0.2654 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.43426165
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.50771441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58423148
PAW double counting = 61787.10646260 -60165.74101706
entropy T*S EENTRO = 0.00077228
eigenvalues EBANDS = -2477.16896592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95787930 eV
energy without entropy = -416.95865159 energy(sigma->0) = -416.95813673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) :-0.3374196E-03 (-0.6606266E-06)
number of electron 674.0000013 magnetization 0.0043891
augmentation part 200.1859422 magnetization 0.0051607
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.311154 electrons x Angstroem
Tr[quadrupol] -14424.449020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002832 eV
added-field ion interaction -6.332949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23208E-02 rms(broyden)= 0.23204E-02
rms(prec ) = 0.34148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9354
6.7912 3.5765 2.6460 2.1124 2.1124 1.9454 1.7838 1.6083 1.4014 1.4014
1.0094 1.0094 0.9533 0.8466 0.8466 0.8322 0.0121 0.7123 0.6871 0.6871
0.5935 0.5882 0.4990 0.4629 0.4149 0.3899 0.1656 0.1667 0.1736 0.1811
0.1866 0.2176 0.3460 0.3326 0.3326 0.3029 0.3029 0.2927 0.2479 0.2479
0.2572 0.2652 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.31648939
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.38736594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58368392
PAW double counting = 61787.07582477 -60165.71016829
entropy T*S EENTRO = 0.00075182
eigenvalues EBANDS = -2478.17152246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95821672 eV
energy without entropy = -416.95896855 energy(sigma->0) = -416.95846733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5541
total energy-change (2. order) :-0.3492155E-03 (-0.4978113E-06)
number of electron 674.0000013 magnetization 0.0031224
augmentation part 200.1859824 magnetization 0.0037737
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.312147 electrons x Angstroem
Tr[quadrupol] -14424.399684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002850 eV
added-field ion interaction -7.284495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30306E-02 rms(broyden)= 0.30304E-02
rms(prec ) = 0.44826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9450
6.8067 3.8838 2.8802 2.1445 2.1445 1.9226 1.6512 1.6512 1.3979 1.3979
1.2523 1.0193 0.9534 0.8914 0.8914 0.8502 0.0114 0.7245 0.6871 0.6871
0.5991 0.5918 0.5353 0.4770 0.4770 0.4151 0.3857 0.1655 0.1668 0.1733
0.1859 0.1809 0.2134 0.3415 0.3276 0.3276 0.3028 0.2944 0.2479 0.2479
0.2773 0.2756 0.2569 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.36492515
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.26353428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58306570
PAW double counting = 61787.08405536 -60165.71801042
entropy T*S EENTRO = 0.00075096
eigenvalues EBANDS = -2477.34390847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95856594 eV
energy without entropy = -416.95931690 energy(sigma->0) = -416.95881626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4195
total energy-change (2. order) :-0.2517145E-03 (-0.2882454E-06)
number of electron 674.0000013 magnetization 0.0022064
augmentation part 200.1860260 magnetization 0.0027379
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.312446 electrons x Angstroem
Tr[quadrupol] -14424.398461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002856 eV
added-field ion interaction -7.291461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26493E-02 rms(broyden)= 0.26491E-02
rms(prec ) = 0.39219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9624
6.7369 3.7742 2.8075 2.1313 1.8423 1.8423 1.8165 1.3964 1.3964 1.3560
1.0742 1.0062 0.8157 0.8157 0.8388 0.7694 0.0085 0.6823 0.6336 0.5921
0.5621 0.4982 0.4306 0.4110 0.3949 0.1670 0.1723 0.1837 0.1883 0.2284
0.3478 0.3366 0.3178 0.3078 0.2904 0.2483 0.2825 0.2594 0.2636 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.35795440
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.17643744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58256572
PAW double counting = 61787.11212214 -60165.74579750
entropy T*S EENTRO = 0.00075393
eigenvalues EBANDS = -2477.42406897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95881765 eV
energy without entropy = -416.95957158 energy(sigma->0) = -416.95906896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4210
total energy-change (2. order) :-0.1297724E-03 (-0.1408536E-06)
number of electron 674.0000013 magnetization 0.0009089
augmentation part 200.1860044 magnetization 0.0013890
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.312577 electrons x Angstroem
Tr[quadrupol] -14424.357371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002858 eV
added-field ion interaction -8.227146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13250E-02 rms(broyden)= 0.13245E-02
rms(prec ) = 0.19627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
7.1183 4.8341 3.0125 2.0691 1.9759 1.9759 1.7574 1.6512 1.3472 1.3472
1.0523 1.0523 0.8683 0.8683 0.8374 0.7947 0.0080 0.7106 0.6282 0.6104
0.5924 0.5373 0.4309 0.4309 0.3957 0.1669 0.1724 0.1836 0.1885 0.2289
0.3518 0.3367 0.3182 0.3158 0.3084 0.2904 0.2482 0.2824 0.2593 0.2636
0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.42226685
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.27840473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58238004
PAW double counting = 61787.11429749 -60165.74779860
entropy T*S EENTRO = 0.00076300
eigenvalues EBANDS = -2476.38654154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95894743 eV
energy without entropy = -416.95971043 energy(sigma->0) = -416.95920176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5309
total energy-change (2. order) :-0.2862269E-03 (-0.3545260E-06)
number of electron 674.0000013 magnetization 0.0002921
augmentation part 200.1860213 magnetization 0.0006360
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.313096 electrons x Angstroem
Tr[quadrupol] -14424.263725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002868 eV
added-field ion interaction -10.109110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88665E-03 rms(broyden)= 0.88600E-03
rms(prec ) = 0.12835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0383
7.3370 5.9730 3.1910 2.1928 2.1928 1.9551 1.7220 1.7220 1.3386 1.3386
1.0888 1.0888 0.9502 0.9502 0.8374 0.8462 0.0079 0.6953 0.6316 0.6316
0.5951 0.5187 0.4791 0.4356 0.4051 0.1671 0.1723 0.1836 0.1867 0.3787
0.3547 0.2230 0.3323 0.3130 0.3074 0.2451 0.2863 0.2863 0.2537 0.2633
0.2633 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.54029341
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.24094931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58193635
PAW double counting = 61787.16133697 -60165.79474500
entropy T*S EENTRO = 0.00076639
eigenvalues EBANDS = -2474.54196251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95923365 eV
energy without entropy = -416.96000004 energy(sigma->0) = -416.95948912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4565
total energy-change (2. order) :-0.1292998E-03 (-0.1703321E-06)
number of electron 674.0000013 magnetization -0.0000210
augmentation part 200.1860385 magnetization 0.0002315
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.313315 electrons x Angstroem
Tr[quadrupol] -14424.171016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002872 eV
added-field ion interaction -11.985793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34641E-03 rms(broyden)= 0.34475E-03
rms(prec ) = 0.45239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
7.8264 6.3424 3.2485 2.1993 2.1993 1.9529 1.7582 1.7582 1.3422 1.3422
1.1903 1.1122 0.9190 0.9190 0.8732 0.8376 0.0081 0.6925 0.6399 0.6399
0.5942 0.5417 0.5417 0.4378 0.4152 0.3915 0.1671 0.1725 0.1841 0.1841
0.1977 0.3551 0.2301 0.3322 0.2495 0.2620 0.2620 0.2692 0.3148 0.3040
0.3026 0.2911 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.66360570
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.24658557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58181791
PAW double counting = 61787.19448875 -60165.82784467
entropy T*S EENTRO = 0.00076953
eigenvalues EBANDS = -2472.65970465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95936295 eV
energy without entropy = -416.96013248 energy(sigma->0) = -416.95961946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3364
total energy-change (2. order) :-0.6319737E-04 (-0.5536229E-07)
number of electron 674.0000013 magnetization -0.0003424
augmentation part 200.1860546 magnetization -0.0001250
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.313290 electrons x Angstroem
Tr[quadrupol] -14424.076650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002871 eV
added-field ion interaction -13.854325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15019E-03 rms(broyden)= 0.14641E-03
rms(prec ) = 0.17949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
8.2295 6.5781 3.3259 2.2258 2.2258 1.9305 1.9305 1.7411 1.3361 1.3361
1.3054 1.0944 0.9718 0.9718 0.8886 0.8341 0.7771 0.0086 0.6913 0.6187
0.6187 0.6029 0.5314 0.4994 0.4178 0.4178 0.3748 0.1666 0.1715 0.1773
0.1859 0.1895 0.3501 0.2227 0.3334 0.3139 0.3071 0.2915 0.2818 0.2818
0.2492 0.2641 0.2641 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.79507455
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.23575310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58178701
PAW double counting = 61787.20749352 -60165.84089335
entropy T*S EENTRO = 0.00077339
eigenvalues EBANDS = -2470.80199822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95942615 eV
energy without entropy = -416.96019954 energy(sigma->0) = -416.95968395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2668
total energy-change (2. order) :-0.4989345E-04 (-0.1471337E-07)
number of electron 674.0000013 magnetization -0.0006099
augmentation part 200.1860506 magnetization -0.0003704
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.313368 electrons x Angstroem
Tr[quadrupol] -14424.029618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002873 eV
added-field ion interaction -14.792715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19238E-03 rms(broyden)= 0.18948E-03
rms(prec ) = 0.26008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
8.3118 5.5840 3.2940 2.0912 1.9162 1.8089 1.8089 1.5856 1.2859 1.2859
1.1431 1.1431 0.9256 0.9256 0.9088 0.8370 0.7225 0.0058 0.6159 0.6070
0.5197 0.5197 0.4698 0.4162 0.3877 0.1898 0.1827 0.1685 0.1719 0.1750
0.3559 0.3325 0.3217 0.3046 0.2401 0.2796 0.2796 0.2546 0.2667 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.85668326
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.23657918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58179893
PAW double counting = 61787.20997194 -60165.84349231
entropy T*S EENTRO = 0.00077305
eigenvalues EBANDS = -2469.86272180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95947604 eV
energy without entropy = -416.96024909 energy(sigma->0) = -416.95973373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2738
total energy-change (2. order) :-0.5107036E-04 (-0.1347378E-07)
number of electron 674.0000013 magnetization -0.0003962
augmentation part 200.1860365 magnetization -0.0001572
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.314084 electrons x Angstroem
Tr[quadrupol] -14424.551801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002886 eV
added-field ion interaction -4.518387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41215E-03 rms(broyden)= 0.41078E-03
rms(prec ) = 0.60368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
8.8457 5.7721 3.4847 2.5078 1.9219 1.9219 1.8998 1.5741 1.4438 1.2532
1.2532 1.1485 0.9335 0.9335 0.9210 0.8357 0.0061 0.7209 0.6879 0.6076
0.6076 0.5075 0.5075 0.4604 0.3935 0.1900 0.1685 0.1816 0.1716 0.1751
0.3577 0.3357 0.2403 0.3228 0.3104 0.3085 0.2800 0.2800 0.2557 0.2648
0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.13099816
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.22819391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58180664
PAW double counting = 61787.20071648 -60165.83437719
entropy T*S EENTRO = 0.00076922
eigenvalues EBANDS = -2480.14533657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95952711 eV
energy without entropy = -416.96029633 energy(sigma->0) = -416.95978352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2860
total energy-change (2. order) :-0.4170047E-04 (-0.1574373E-07)
number of electron 674.0000013 magnetization -0.0002317
augmentation part 200.1860360 magnetization -0.0000977
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.314079 electrons x Angstroem
Tr[quadrupol] -14424.789564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002886 eV
added-field ion interaction 0.167141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12173E-03 rms(broyden)= 0.11709E-03
rms(prec ) = 0.17441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
9.1748 5.9110 3.7102 2.7276 1.9689 1.9689 1.7358 1.7358 1.6109 1.2544
1.2544 1.1545 0.9531 0.9531 0.9209 0.8323 0.7325 0.7325 0.0054 0.6098
0.6026 0.5097 0.5097 0.4597 0.4179 0.3925 0.1685 0.1715 0.1752 0.1897
0.1814 0.3559 0.3352 0.2371 0.3210 0.3054 0.3054 0.2799 0.2799 0.2542
0.2646 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81652579
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.23343730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58186040
PAW double counting = 61787.19103469 -60165.82476569
entropy T*S EENTRO = 0.00077112
eigenvalues EBANDS = -2484.82564789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95956881 eV
energy without entropy = -416.96033994 energy(sigma->0) = -416.95982586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2694
total energy-change (2. order) :-0.1501755E-04 (-0.1182502E-07)
number of electron 674.0000013 magnetization -0.0001199
augmentation part 200.1860386 magnetization -0.0000397
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.313929 electrons x Angstroem
Tr[quadrupol] -14424.837055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002883 eV
added-field ion interaction 1.103705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15909E-03 rms(broyden)= 0.15556E-03
rms(prec ) = 0.21712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
9.3201 5.9814 3.7652 2.7799 2.0217 1.9048 1.7398 1.7398 1.5086 1.5086
1.2293 1.2293 0.9759 0.9270 0.9270 0.8339 0.7615 0.7615 0.0019 0.6058
0.6058 0.6039 0.5231 0.4945 0.4561 0.3942 0.1684 0.1714 0.1751 0.1811
0.1889 0.3777 0.2238 0.3454 0.3355 0.3169 0.3049 0.2514 0.2600 0.2624
0.2796 0.2796 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75309286
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.23615936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58186834
PAW double counting = 61787.18755396 -60165.82134184
entropy T*S EENTRO = 0.00077319
eigenvalues EBANDS = -2485.75946104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95958383 eV
energy without entropy = -416.96035702 energy(sigma->0) = -416.95984156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.4278569E-05 (-0.3967244E-08)
number of electron 674.0000013 magnetization -0.0001199
augmentation part 200.1860386 magnetization -0.0000397
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.313895 electrons x Angstroem
Tr[quadrupol] -14424.884098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002882 eV
added-field ion interaction 2.040124 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68951193
Ewald energy TEWEN = 353091.38345675
-Hartree energ DENC = -403055.22963696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58185325
PAW double counting = 61787.18861219 -60165.82242232
entropy T*S EENTRO = 0.00077250
eigenvalues EBANDS = -2486.70236876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95958811 eV
energy without entropy = -416.96036061 energy(sigma->0) = -416.95984561
--------------------------------------------------------------------------------------------------------
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 -73.7582 2 -73.7515 3 -73.7625 4 -73.7485 5 -73.7581
6 -73.7442 7 -73.7564 8 -73.7494 9 -73.7556 10 -73.7534
11 -73.7578 12 -73.7566 13 -73.7511 14 -73.7480 15 -73.7555
16 -73.7496 17 -74.2789 18 -74.2748 19 -74.2767 20 -74.2701
21 -74.2675 22 -74.2732 23 -74.2653 24 -74.2768 25 -74.2768
26 -74.2751 27 -74.2679 28 -74.2737 29 -74.2775 30 -74.2831
31 -74.2650 32 -74.2886 33 -74.3158 34 -74.2692 35 -74.3073
36 -74.2855 37 -74.2661 38 -74.2767 39 -74.2714 40 -74.2814
41 -74.2724 42 -74.2786 43 -74.2737 44 -74.2672 45 -74.2576
46 -74.2772 47 -74.2963 48 -74.2665 49 -73.9379 50 -73.7343
51 -73.8165 52 -73.7383 53 -73.7817 54 -73.7696 55 -73.7713
56 -73.7839 57 -73.7523 58 -73.7657 59 -73.7765 60 -73.7580
61 -73.7975 62 -73.7346 63 -73.7841 64 -73.7883 65 -40.7730
66 -40.2902 67 -39.8786 68 -40.0654 69 -77.5323 70 -76.3921
71 -77.1024 72 -76.8620 73 -95.1882
E-fermi : -0.1074 XC(G=0): -5.1423 alpha+bet : -5.3808
Fermi energy: -0.1074212435
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8247 1.00000
2 -21.7952 1.00000
3 -21.4148 1.00000
4 -20.8887 1.00000
5 -10.8765 1.00000
6 -9.7125 1.00000
7 -9.5403 1.00000
8 -8.9091 1.00000
9 -8.3535 1.00000
10 -7.8898 1.00000
11 -7.8761 1.00000
12 -7.8718 1.00000
13 -7.8663 1.00000
14 -7.8652 1.00000
15 -7.8635 1.00000
16 -7.6162 1.00000
17 -7.2401 1.00000
18 -7.1840 1.00000
19 -7.0904 1.00000
20 -7.0001 1.00000
21 -6.9459 1.00000
22 -6.9430 1.00000
23 -6.9381 1.00000
24 -6.8147 1.00000
25 -6.7981 1.00000
26 -6.7970 1.00000
27 -6.7950 1.00000
28 -6.7877 1.00000
29 -6.7858 1.00000
30 -6.7776 1.00000
31 -6.7762 1.00000
32 -6.7725 1.00000
33 -6.6491 1.00000
34 -6.3357 1.00000
35 -6.3347 1.00000
36 -6.3315 1.00000
37 -6.0472 1.00000
38 -6.0432 1.00000
39 -6.0351 1.00000
40 -6.0344 1.00000
41 -6.0321 1.00000
42 -6.0310 1.00000
43 -6.0274 1.00000
44 -6.0249 1.00000
45 -6.0239 1.00000
46 -6.0230 1.00000
47 -6.0225 1.00000
48 -6.0192 1.00000
49 -6.0178 1.00000
50 -6.0167 1.00000
51 -6.0155 1.00000
52 -5.9327 1.00000
53 -5.9292 1.00000
54 -5.9246 1.00000
55 -5.8767 1.00000
56 -5.8701 1.00000
57 -5.8657 1.00000
58 -5.8644 1.00000
59 -5.8615 1.00000
60 -5.8593 1.00000
61 -5.6983 1.00000
62 -5.6893 1.00000
63 -5.6735 1.00000
64 -5.6702 1.00000
65 -5.6673 1.00000
66 -5.6656 1.00000
67 -5.5499 1.00000
68 -5.5491 1.00000
69 -5.5458 1.00000
70 -5.5440 1.00000
71 -5.5415 1.00000
72 -5.5388 1.00000
73 -5.2749 1.00000
74 -5.2119 1.00000
75 -5.1993 1.00000
76 -5.1962 1.00000
77 -5.1939 1.00000
78 -5.1923 1.00000
79 -5.1733 1.00000
80 -5.1212 1.00000
81 -5.1038 1.00000
82 -5.0993 1.00000
83 -5.0658 1.00000
84 -5.0368 1.00000
85 -5.0345 1.00000
86 -5.0303 1.00000
87 -5.0267 1.00000
88 -5.0014 1.00000
89 -4.9972 1.00000
90 -4.9925 1.00000
91 -4.9916 1.00000
92 -4.9911 1.00000
93 -4.9894 1.00000
94 -4.9669 1.00000
95 -4.7612 1.00000
96 -4.6025 1.00000
97 -4.5853 1.00000
98 -4.5826 1.00000
99 -4.5786 1.00000
100 -4.5770 1.00000
101 -4.5592 1.00000
102 -4.5367 1.00000
103 -4.5323 1.00000
104 -4.5307 1.00000
105 -4.5277 1.00000
106 -4.5239 1.00000
107 -4.5210 1.00000
108 -4.5203 1.00000
109 -4.5160 1.00000
110 -4.5149 1.00000
111 -4.5117 1.00000
112 -4.5069 1.00000
113 -4.4481 1.00000
114 -4.3913 1.00000
115 -4.3904 1.00000
116 -4.3867 1.00000
117 -4.3841 1.00000
118 -4.3769 1.00000
119 -4.3501 1.00000
120 -4.3099 1.00000
121 -4.1377 1.00000
122 -4.1107 1.00000
123 -4.1010 1.00000
124 -4.0952 1.00000
125 -4.0918 1.00000
126 -4.0884 1.00000
127 -4.0871 1.00000
128 -4.0838 1.00000
129 -4.0528 1.00000
130 -4.0139 1.00000
131 -4.0118 1.00000
132 -4.0046 1.00000
133 -3.9670 1.00000
134 -3.9470 1.00000
135 -3.9424 1.00000
136 -3.9386 1.00000
137 -3.9350 1.00000
138 -3.9333 1.00000
139 -3.9298 1.00000
140 -3.8219 1.00000
141 -3.8000 1.00000
142 -3.7942 1.00000
143 -3.7913 1.00000
144 -3.7884 1.00000
145 -3.7856 1.00000
146 -3.7757 1.00000
147 -3.7729 1.00000
148 -3.7717 1.00000
149 -3.7696 1.00000
150 -3.6632 1.00000
151 -3.6618 1.00000
152 -3.6370 1.00000
153 -3.5657 1.00000
154 -3.5609 1.00000
155 -3.5589 1.00000
156 -3.5542 1.00000
157 -3.5485 1.00000
158 -3.5381 1.00000
159 -3.4710 1.00000
160 -3.4656 1.00000
161 -3.4627 1.00000
162 -3.3119 1.00000
163 -3.3096 1.00000
164 -3.3083 1.00000
165 -3.3049 1.00000
166 -3.3032 1.00000
167 -3.2924 1.00000
168 -3.2137 1.00000
169 -3.2114 1.00000
170 -3.2077 1.00000
171 -3.2033 1.00000
172 -3.1956 1.00000
173 -3.1901 1.00000
174 -3.1758 1.00000
175 -3.1706 1.00000
176 -3.1454 1.00000
177 -3.1381 1.00000
178 -3.1250 1.00000
179 -3.1163 1.00000
180 -3.1111 1.00000
181 -3.1102 1.00000
182 -3.1080 1.00000
183 -3.1075 1.00000
184 -3.1040 1.00000
185 -3.1022 1.00000
186 -3.1013 1.00000
187 -3.0976 1.00000
188 -3.0966 1.00000
189 -3.0941 1.00000
190 -3.0922 1.00000
191 -3.0894 1.00000
192 -3.0878 1.00000
193 -3.0859 1.00000
194 -3.0791 1.00000
195 -3.0435 1.00000
196 -2.9804 1.00000
197 -2.9723 1.00000
198 -2.9708 1.00000
199 -2.9650 1.00000
200 -2.9622 1.00000
201 -2.9514 1.00000
202 -2.9243 1.00000
203 -2.9215 1.00000
204 -2.9177 1.00000
205 -2.9037 1.00000
206 -2.8946 1.00000
207 -2.8931 1.00000
208 -2.8355 1.00000
209 -2.8212 1.00000
210 -2.8152 1.00000
211 -2.8124 1.00000
212 -2.7996 1.00000
213 -2.7908 1.00000
214 -2.7831 1.00000
215 -2.7809 1.00000
216 -2.7715 1.00000
217 -2.6226 1.00000
218 -2.5115 1.00000
219 -2.4076 1.00000
220 -2.4036 1.00000
221 -2.4027 1.00000
222 -2.3975 1.00000
223 -2.3936 1.00000
224 -2.3889 1.00000
225 -2.3409 1.00000
226 -2.3373 1.00000
227 -2.3343 1.00000
228 -2.3335 1.00000
229 -2.3265 1.00000
230 -2.3240 1.00000
231 -2.2823 1.00000
232 -2.2765 1.00000
233 -2.2745 1.00000
234 -2.2164 1.00000
235 -2.1995 1.00000
236 -2.1943 1.00000
237 -2.1367 1.00000
238 -2.1349 1.00000
239 -2.1302 1.00000
240 -2.1222 1.00000
241 -2.1218 1.00000
242 -2.1138 1.00000
243 -2.0482 1.00000
244 -2.0424 1.00000
245 -2.0406 1.00000
246 -2.0363 1.00000
247 -1.9846 1.00000
248 -1.9217 1.00000
249 -1.7647 1.00000
250 -1.7557 1.00000
251 -1.7488 1.00000
252 -1.7360 1.00000
253 -1.7338 1.00000
254 -1.7297 1.00000
255 -1.6948 1.00000
256 -1.6818 1.00000
257 -1.6743 1.00000
258 -1.6616 1.00000
259 -1.6580 1.00000
260 -1.6545 1.00000
261 -1.6523 1.00000
262 -1.6440 1.00000
263 -1.6250 1.00000
264 -1.6223 1.00000
265 -1.6207 1.00000
266 -1.6174 1.00000
267 -1.6155 1.00000
268 -1.6008 1.00000
269 -1.4569 1.00000
270 -1.4547 1.00000
271 -1.4494 1.00000
272 -1.4379 1.00000
273 -1.4350 1.00000
274 -1.4310 1.00000
275 -1.3996 1.00000
276 -1.3869 1.00000
277 -1.3834 1.00000
278 -1.3771 1.00000
279 -1.3659 1.00000
280 -1.3407 1.00000
281 -1.3302 1.00000
282 -1.3266 1.00000
283 -1.3231 1.00000
284 -1.3193 1.00000
285 -1.2995 1.00000
286 -1.2936 1.00000
287 -1.2272 1.00000
288 -1.1823 1.00000
289 -1.1727 1.00000
290 -1.1673 1.00000
291 -1.1632 1.00000
292 -1.1609 1.00000
293 -1.1577 1.00000
294 -1.1432 1.00000
295 -1.0574 1.00000
296 -1.0518 1.00000
297 -1.0507 1.00000
298 -0.8781 1.00000
299 -0.8731 1.00000
300 -0.8205 1.00000
301 -0.6596 1.00000
302 -0.6517 1.00000
303 -0.6456 1.00000
304 -0.6396 1.00000
305 -0.6384 1.00000
306 -0.6375 1.00000
307 -0.5825 1.00000
308 -0.5794 1.00000
309 -0.5223 1.00000
310 -0.4595 1.00000
311 -0.4436 1.00000
312 -0.4428 1.00000
313 -0.4377 1.00000
314 -0.4020 1.00000
315 -0.3903 1.00000
316 -0.3267 1.00000
317 -0.3100 1.00000
318 -0.2836 1.00000
319 -0.2401 1.00057
320 -0.2385 1.00066
321 -0.2363 1.00081
322 -0.1330 0.87665
323 -0.1248 0.77495
324 -0.0761 0.06875
325 -0.0734 0.04701
326 -0.0727 0.04222
327 -0.0714 0.03333
328 -0.0686 0.01623
329 -0.0657 0.00148
330 -0.0630 -0.00929
331 -0.0618 -0.01343
332 -0.0567 -0.02661
333 -0.0549 -0.02963
334 -0.0503 -0.03430
335 -0.0403 -0.03364
336 -0.0085 -0.00856
337 -0.0072 -0.00789
338 -0.0047 -0.00667
339 0.1242 -0.00000
340 0.1472 -0.00000
341 0.1580 -0.00000
342 0.1621 -0.00000
343 0.1715 -0.00000
344 0.1735 -0.00000
345 0.1740 -0.00000
346 0.1861 -0.00000
347 0.1905 -0.00000
348 0.1914 -0.00000
349 0.1955 -0.00000
350 0.1963 -0.00000
351 0.1992 -0.00000
352 0.2440 -0.00000
353 0.3017 -0.00000
354 0.4667 -0.00000
355 0.4701 -0.00000
356 0.4776 -0.00000
357 0.5062 -0.00000
358 0.5067 -0.00000
359 0.5079 -0.00000
360 0.5530 -0.00000
361 0.6005 -0.00000
362 0.8339 -0.00000
363 0.8389 -0.00000
364 0.8827 -0.00000
365 1.9562 0.00000
366 1.9583 0.00000
367 1.9598 0.00000
368 1.9612 0.00000
369 1.9622 0.00000
370 1.9635 0.00000
371 2.1943 0.00000
372 2.2364 0.00000
373 2.2501 0.00000
374 2.2715 0.00000
375 2.2814 0.00000
376 2.2934 0.00000
377 2.2982 0.00000
378 2.3045 0.00000
379 2.4199 0.00000
380 2.4810 0.00000
381 2.4903 0.00000
382 2.4958 0.00000
383 2.4989 0.00000
384 2.5209 0.00000
385 2.5552 0.00000
386 2.6247 0.00000
387 2.6369 0.00000
388 2.6430 0.00000
389 2.9678 0.00000
390 2.9726 0.00000
391 2.9863 0.00000
392 3.5585 0.00000
393 3.5860 0.00000
394 3.5963 0.00000
395 3.6151 0.00000
396 3.6559 0.00000
397 3.6890 0.00000
398 4.2219 0.00000
399 4.4117 0.00000
400 4.4482 0.00000
401 4.5480 0.00000
402 4.5799 0.00000
403 4.6215 0.00000
404 4.7340 0.00000
405 4.8641 0.00000
406 5.2026 0.00000
407 5.3079 0.00000
408 5.3682 0.00000
409 5.4392 0.00000
410 5.4668 0.00000
411 5.4740 0.00000
412 5.4917 0.00000
413 5.5375 0.00000
414 5.5624 0.00000
415 5.7623 0.00000
416 5.8556 0.00000
417 5.9127 0.00000
418 5.9289 0.00000
419 5.9591 0.00000
420 5.9797 0.00000
421 6.0347 0.00000
422 6.0528 0.00000
423 6.1159 0.00000
424 6.2334 0.00000
425 6.3249 0.00000
426 6.3730 0.00000
427 6.4197 0.00000
428 6.4835 0.00000
429 6.5355 0.00000
430 6.5785 0.00000
431 6.6379 0.00000
432 6.6957 0.00000
433 6.8002 0.00000
434 6.8113 0.00000
435 6.8433 0.00000
436 6.9196 0.00000
437 6.9827 0.00000
438 7.0908 0.00000
439 7.1657 0.00000
440 7.1739 0.00000
441 7.2630 0.00000
442 7.2775 0.00000
443 7.2859 0.00000
444 7.2993 0.00000
445 7.3379 0.00000
446 7.3768 0.00000
447 7.5085 0.00000
448 10.5834 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.8246 1.00000
2 -21.7952 1.00000
3 -21.4148 1.00000
4 -20.8886 1.00000
5 -10.8765 1.00000
6 -9.5440 1.00000
7 -9.4651 1.00000
8 -8.9094 1.00000
9 -8.7873 1.00000
10 -8.1811 1.00000
11 -8.1742 1.00000
12 -8.1143 1.00000
13 -7.6328 1.00000
14 -7.4609 1.00000
15 -7.2868 1.00000
16 -7.2855 1.00000
17 -7.1574 1.00000
18 -7.0897 1.00000
19 -7.0093 1.00000
20 -6.9932 1.00000
21 -6.9539 1.00000
22 -6.9498 1.00000
23 -6.9451 1.00000
24 -6.9377 1.00000
25 -6.7840 1.00000
26 -6.7714 1.00000
27 -6.7167 1.00000
28 -6.6739 1.00000
29 -6.6118 1.00000
30 -6.6105 1.00000
31 -6.5736 1.00000
32 -6.5466 1.00000
33 -6.5401 1.00000
34 -6.4435 1.00000
35 -6.4356 1.00000
36 -6.4092 1.00000
37 -6.3327 1.00000
38 -6.3259 1.00000
39 -6.3178 1.00000
40 -6.2210 1.00000
41 -6.2108 1.00000
42 -6.2095 1.00000
43 -6.1855 1.00000
44 -6.1819 1.00000
45 -6.0758 1.00000
46 -6.0725 1.00000
47 -6.0602 1.00000
48 -6.0224 1.00000
49 -5.9755 1.00000
50 -5.9667 1.00000
51 -5.8999 1.00000
52 -5.8994 1.00000
53 -5.8761 1.00000
54 -5.8696 1.00000
55 -5.8497 1.00000
56 -5.8491 1.00000
57 -5.8342 1.00000
58 -5.8242 1.00000
59 -5.8097 1.00000
60 -5.8078 1.00000
61 -5.8047 1.00000
62 -5.7988 1.00000
63 -5.7937 1.00000
64 -5.7911 1.00000
65 -5.7149 1.00000
66 -5.7099 1.00000
67 -5.6427 1.00000
68 -5.6364 1.00000
69 -5.5806 1.00000
70 -5.5566 1.00000
71 -5.5430 1.00000
72 -5.4761 1.00000
73 -5.4648 1.00000
74 -5.4511 1.00000
75 -5.4503 1.00000
76 -5.3838 1.00000
77 -5.3797 1.00000
78 -5.2757 1.00000
79 -5.2601 1.00000
80 -5.2120 1.00000
81 -5.1501 1.00000
82 -5.1351 1.00000
83 -5.0914 1.00000
84 -5.0778 1.00000
85 -5.0479 1.00000
86 -5.0312 1.00000
87 -5.0169 1.00000
88 -4.9418 1.00000
89 -4.9298 1.00000
90 -4.9164 1.00000
91 -4.9039 1.00000
92 -4.8820 1.00000
93 -4.8595 1.00000
94 -4.8483 1.00000
95 -4.8377 1.00000
96 -4.8025 1.00000
97 -4.7627 1.00000
98 -4.7384 1.00000
99 -4.7130 1.00000
100 -4.6815 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72734
E6 (eV) : -19.9491
E8 (eV) : -17.7782
% 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 388764.35178387912.36015************ -391.92279 -3.22072 136.72221
Hartree398998.51771398327.00858************ -239.01223 -0.76517 140.87066
E(xc) -2990.49623 -2991.09459 -3010.29180 -0.55612 0.03270 -0.04315
Local ************************805661.05172 607.55951 11.11655 -273.03939
n-local 308.18015 307.42269 243.18665 -0.47272 -0.52570 -1.15896
augment 3335.56594 3336.40641 3451.83925 0.90320 -0.88723 -0.55877
Kinetic 9845.91613 9852.09418 10186.91866 23.57434 -6.56869 -3.71314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69079 -39.62337 -26.69227 0.02242 0.00762 -0.02783
-------------------------------------------------------------------------------------
Total -65.74402 -68.17845 3.72257 0.09560 -0.81065 -0.94837
in kB -34.05915 -35.32032 1.92850 0.04953 -0.41996 -0.49131
external pressure = -22.48 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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-.126E+01 -.653E+01 0.107E+04 0.129E+01 0.649E+01 -.107E+04 -.141E-01 0.398E-01 -.448E+00 -.889E-04 -.687E-04 0.629E-02
0.179E+01 0.514E+00 0.107E+04 -.182E+01 -.526E+00 -.107E+04 0.433E-01 0.419E-02 -.358E+00 -.116E-03 -.665E-05 0.634E-02
0.307E+01 -.526E+01 0.107E+04 -.308E+01 0.521E+01 -.107E+04 0.574E-02 0.582E-01 -.401E+00 0.370E-04 -.254E-03 0.641E-02
-.409E+01 0.368E+01 0.107E+04 0.406E+01 -.365E+01 -.107E+04 0.340E-01 -.337E-01 -.453E+00 0.373E-03 0.209E-03 0.631E-02
0.123E+00 0.541E+00 0.106E+04 -.145E+00 -.532E+00 -.106E+04 0.154E-01 -.557E-02 -.427E+00 0.264E-03 0.923E-04 0.642E-02
-.118E+01 0.661E+01 0.107E+04 0.111E+01 -.661E+01 -.107E+04 0.845E-01 -.888E-02 -.379E+00 0.103E-03 0.336E-03 0.632E-02
-.346E+00 -.394E+01 0.106E+04 0.368E+00 0.389E+01 -.106E+04 -.224E-01 0.610E-01 -.445E+00 0.141E-03 0.314E-03 0.631E-02
0.130E+02 0.208E+02 -.750E+03 -.129E+02 -.208E+02 0.750E+03 -.832E-01 -.836E-01 0.825E-01 -.203E-03 0.208E-03 0.644E-02
0.177E+02 -.665E+01 -.745E+03 -.177E+02 0.665E+01 0.744E+03 -.840E-02 0.141E-02 0.266E+00 -.155E-03 -.175E-03 0.648E-02
0.143E+02 0.116E+02 -.783E+03 -.142E+02 -.116E+02 0.783E+03 -.140E+00 -.598E-01 0.151E+00 -.179E-03 0.171E-03 0.636E-02
0.400E+01 -.377E+01 -.767E+03 -.404E+01 0.375E+01 0.767E+03 0.377E-01 0.250E-01 0.388E+00 0.390E-04 -.260E-03 0.641E-02
0.194E+01 0.166E+02 -.773E+03 -.190E+01 -.165E+02 0.773E+03 -.563E-01 -.125E-01 0.392E+00 0.121E-04 0.407E-04 0.656E-02
-.321E+01 -.467E+01 -.778E+03 0.321E+01 0.468E+01 0.778E+03 0.697E-02 -.837E-02 0.417E+00 0.852E-05 -.239E-03 0.660E-02
0.449E+01 0.810E+01 -.776E+03 -.451E+01 -.815E+01 0.776E+03 0.125E-01 0.465E-01 0.414E+00 -.182E-03 0.148E-03 0.658E-02
0.782E+01 -.707E+01 -.770E+03 -.780E+01 0.712E+01 0.769E+03 -.186E-01 -.357E-01 0.420E+00 0.219E-04 -.258E-03 0.656E-02
-.176E+02 -.944E+01 -.759E+03 0.175E+02 0.942E+01 0.759E+03 0.629E-01 0.323E-01 0.333E+00 0.177E-03 -.167E-03 0.638E-02
-.146E+02 0.165E+02 -.741E+03 0.146E+02 -.165E+02 0.741E+03 0.318E-02 0.854E-02 0.337E+00 0.214E-03 0.130E-03 0.631E-02
-.490E+01 -.136E+02 -.728E+03 0.497E+01 0.137E+02 0.728E+03 -.513E-01 0.289E-01 0.181E+00 -.607E-04 -.580E-04 0.641E-02
-.109E+02 0.678E+01 -.768E+03 0.109E+02 -.684E+01 0.768E+03 0.385E-01 0.364E-01 0.456E+00 0.168E-03 0.727E-04 0.623E-02
-.797E+01 -.171E+02 -.767E+03 0.796E+01 0.171E+02 0.767E+03 0.151E-01 0.266E-01 0.447E+00 -.876E-05 -.340E-04 0.652E-02
-.199E+01 -.208E+01 -.779E+03 0.197E+01 0.209E+01 0.778E+03 0.453E-01 0.496E-03 0.410E+00 -.734E-04 0.284E-03 0.632E-02
0.330E+01 -.213E+02 -.759E+03 -.332E+01 0.213E+02 0.759E+03 0.163E-01 0.984E-02 0.384E+00 -.210E-04 -.317E-04 0.644E-02
-.472E+01 0.614E+01 -.778E+03 0.472E+01 -.611E+01 0.777E+03 0.215E-01 -.336E-01 0.382E+00 0.243E-03 0.177E-03 0.633E-02
0.554E+01 0.577E+02 -.237E+04 -.580E+01 -.584E+02 0.237E+04 0.227E+00 0.769E+00 0.277E+01 -.119E-03 0.739E-04 0.190E-02
0.277E+02 0.727E+02 -.259E+04 -.277E+02 -.730E+02 0.259E+04 -.290E-01 0.259E+00 0.975E+00 -.192E-03 0.111E-04 0.200E-02
0.825E+02 0.608E+02 -.250E+04 -.832E+02 -.616E+02 0.250E+04 0.597E+00 0.780E+00 0.269E+01 -.229E-03 0.746E-04 0.182E-02
-.216E+02 0.752E+02 -.259E+04 0.217E+02 -.753E+02 0.259E+04 -.819E-01 0.637E-01 0.606E+00 0.362E-04 -.463E-05 0.188E-02
0.262E+02 -.924E+02 -.247E+04 -.258E+02 0.934E+02 0.247E+04 -.381E+00 -.874E+00 0.144E+01 -.171E-03 -.106E-03 0.197E-02
0.978E+01 -.251E+02 -.262E+04 -.985E+01 0.252E+02 0.262E+04 0.747E-01 -.504E-01 0.861E+00 -.107E-04 -.128E-03 0.194E-02
0.529E+02 -.371E+02 -.257E+04 -.532E+02 0.374E+02 0.257E+04 0.295E+00 -.215E+00 0.105E+01 -.329E-04 -.224E-03 0.197E-02
0.737E+01 0.946E+01 -.264E+04 -.738E+01 -.945E+01 0.263E+04 0.997E-03 -.559E-02 0.965E+00 -.735E-04 -.170E-03 0.204E-02
0.181E+02 0.235E+02 -.263E+04 -.182E+02 -.237E+02 0.263E+04 0.683E-01 0.208E+00 0.104E+01 0.673E-05 0.195E-03 0.190E-02
0.673E+01 0.141E+02 -.262E+04 -.689E+01 -.141E+02 0.261E+04 0.171E+00 0.236E-01 0.105E+01 0.157E-03 0.577E-04 0.176E-02
-.251E+02 0.210E+02 -.263E+04 0.250E+02 -.210E+02 0.263E+04 0.474E-01 0.122E-01 0.943E+00 0.148E-03 0.139E-03 0.180E-02
-.857E+02 0.225E+02 -.254E+04 0.860E+02 -.226E+02 0.254E+04 -.250E+00 0.552E-01 0.561E+00 0.198E-03 0.664E-04 0.174E-02
-.125E+02 -.203E+02 -.263E+04 0.125E+02 0.203E+02 0.263E+04 0.175E-01 0.697E-01 0.955E+00 0.520E-04 0.189E-04 0.199E-02
-.531E+02 -.905E+02 -.253E+04 0.535E+02 0.908E+02 0.253E+04 -.248E+00 -.136E+00 0.333E-01 0.672E-04 0.636E-05 0.184E-02
-.492E+01 -.537E+02 -.262E+04 0.500E+01 0.537E+02 0.262E+04 -.773E-01 0.398E-01 0.916E+00 0.319E-04 0.448E-04 0.192E-02
-.338E+02 -.310E+02 -.262E+04 0.337E+02 0.309E+02 0.262E+04 0.136E+00 0.607E-01 0.945E+00 0.140E-03 -.672E-04 0.183E-02
-.589E+02 0.764E+02 -.292E+03 0.633E+02 -.816E+02 0.292E+03 -.483E+01 0.584E+01 -.417E+00 -.139E-04 0.108E-04 -.157E-03
-.552E+02 -.749E+02 -.290E+03 0.581E+02 0.793E+02 0.289E+03 -.379E+01 -.543E+01 0.864E+00 -.978E-05 -.636E-05 -.150E-03
-.372E+02 0.252E+02 -.313E+03 0.450E+02 -.277E+02 0.315E+03 -.762E+01 0.251E+01 -.150E+01 -.333E-04 0.914E-05 -.181E-03
0.223E+02 -.934E+02 -.319E+03 -.227E+02 0.101E+03 0.320E+03 0.315E+00 -.800E+01 -.115E+01 -.160E-04 -.190E-04 -.176E-03
-.252E+01 0.934E+01 -.174E+04 -.349E+02 -.774E+01 0.174E+04 0.385E+02 -.173E+01 -.360E+01 -.876E-04 -.303E-04 -.957E-03
0.179E+03 0.162E+02 -.185E+04 -.213E+03 -.423E+02 0.184E+04 0.340E+02 0.260E+02 0.793E+01 -.120E-03 0.168E-04 -.112E-02
-.323E+03 0.522E+02 -.156E+04 0.372E+03 -.543E+02 0.155E+04 -.488E+02 0.243E+01 0.112E+02 -.101E-03 -.504E-04 -.137E-02
0.160E+03 -.224E+03 -.159E+04 -.188E+03 0.262E+03 0.159E+04 0.296E+02 -.382E+02 0.102E+01 0.891E-05 -.703E-04 -.146E-02
0.749E+02 0.212E+03 -.164E+04 -.790E+02 -.220E+03 0.165E+04 0.233E+01 0.839E+01 -.271E+01 -.122E-04 -.261E-04 -.143E-02
-----------------------------------------------------------------------------------------------
-.402E+02 0.739E+01 -.122E+02 0.426E-12 -.284E-13 -.182E-11 0.402E+02 -.739E+01 0.120E+02 -.384E-03 -.162E-03 0.255E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01715 6.37261 0.01918 -0.002878 -0.000060 0.005640
9.63201 8.77114 0.01491 -0.001612 0.004314 -0.005761
8.24731 6.37245 0.02152 0.002558 0.005782 0.005824
6.86072 8.77250 0.01702 -0.002645 0.000568 0.004978
12.40458 3.96977 0.02127 0.001053 0.000350 0.004379
11.01879 1.57055 0.02067 0.004448 -0.002013 0.023123
9.63274 3.97126 0.01799 0.002079 0.001861 0.013265
2.70285 1.57253 0.01973 0.009467 0.005037 0.008006
15.17586 8.77268 0.02132 -0.001606 0.000975 0.000533
13.78861 6.37211 0.02004 -0.006988 -0.000365 -0.003624
12.40337 8.77155 0.01840 -0.000888 -0.001480 0.001183
5.47518 6.37214 0.02170 0.000106 0.005524 -0.004445
8.24700 1.56959 0.01990 0.000409 -0.003121 0.015418
6.86117 3.97083 0.02120 0.000617 -0.001885 -0.009375
5.47426 1.57011 0.02159 -0.007806 -0.002890 0.011923
4.08829 3.97056 0.02025 -0.003882 -0.003738 0.011396
12.40341 7.16841 2.31528 -0.004886 0.000180 -0.024269
11.01930 4.76882 2.31419 -0.007705 0.000735 -0.015069
9.63263 7.17007 2.31944 0.005592 -0.000670 -0.027523
13.79345 4.76788 2.32046 -0.008823 -0.003872 -0.034411
11.01733 9.56993 2.31514 0.006497 -0.002396 -0.019960
4.09222 2.37342 2.32488 0.020874 -0.002533 0.012650
8.24842 9.57249 2.31018 0.007520 -0.002868 -0.018932
12.41322 2.37335 2.32486 -0.000002 -0.011904 -0.026312
8.24517 4.76982 2.31717 0.017851 -0.017177 -0.035201
6.86153 7.16854 2.31759 0.010323 0.003567 -0.048660
5.47407 4.76862 2.31809 0.013987 -0.007951 -0.058595
15.17563 7.16572 2.31515 -0.008469 0.009507 -0.047468
9.63336 2.36964 2.31689 -0.000388 -0.000459 -0.016127
13.78935 9.57089 2.31761 -0.006820 0.003169 -0.017723
6.85682 2.37132 2.31817 0.016177 -0.007104 -0.022271
16.56314 9.56842 2.31787 -0.000155 0.019121 -0.026908
5.47700 3.16709 4.58304 0.022849 0.010109 -0.000810
4.08919 5.56643 4.56837 -0.000213 -0.000434 -0.050734
2.71483 3.16751 4.59550 -0.008693 -0.003673 -0.022193
12.39947 5.56154 4.56864 -0.007041 0.000405 -0.021563
6.86394 0.76661 4.57590 -0.016899 -0.004326 -0.006566
11.01888 7.96526 4.57142 0.004270 0.004413 -0.015777
4.08896 0.76134 4.57189 -0.002626 -0.000707 -0.004859
13.79118 7.97036 4.56595 0.002890 0.011068 -0.025045
9.63101 5.56047 4.57798 0.014472 0.003308 -0.034364
8.25078 3.15904 4.56929 0.016979 -0.018937 -0.047059
6.86819 5.56484 4.56835 0.016204 0.036829 -0.100767
11.02032 3.16193 4.57159 0.026095 -0.018786 -0.038817
8.24549 7.96642 4.57073 -0.000936 0.028308 -0.043595
1.31705 0.76600 4.57050 0.020056 0.008140 0.002661
5.47485 7.97072 4.56720 -0.001279 0.049115 -0.070359
9.63232 0.76707 4.57642 0.019662 0.002306 -0.019028
6.86796 3.94732 6.82782 -0.037119 0.064005 -0.044020
5.47344 1.54406 6.86773 -0.028228 -0.026622 0.057226
4.07654 3.97197 6.87938 -0.057553 0.031301 0.039802
8.25177 1.55279 6.88859 0.005495 -0.029788 -0.034231
5.48911 6.38796 6.82195 -0.028861 0.062316 -0.065249
15.17277 8.76533 6.87055 0.009927 0.007895 0.037917
13.77151 6.37347 6.83998 0.001544 0.023165 0.019251
12.40239 8.76114 6.86676 -0.006003 0.002919 0.043964
2.70038 1.54768 6.86890 0.007251 0.022631 0.055158
12.39335 3.95796 6.86956 0.014971 0.013966 0.046426
11.01797 1.55635 6.86862 0.015050 0.002305 0.049387
9.64692 3.95522 6.87365 0.076390 0.008718 -0.084482
9.63184 8.75384 6.86739 0.013906 0.037834 0.042500
8.26347 6.36922 6.88209 0.079178 0.117630 -0.127197
6.86705 8.76210 6.86759 0.000768 0.034876 0.038456
11.01298 6.35680 6.86993 0.024901 0.020952 0.043785
8.00732 3.69404 9.26298 -0.416584 0.672703 -0.445845
7.95794 5.27978 9.07035 -0.835931 -1.024229 -0.014161
5.52444 4.64161 9.41132 0.100166 0.078617 -0.050988
4.59230 5.88833 9.36556 -0.089820 -0.168681 -0.086823
7.35576 4.45390 9.20667 1.164451 -0.142109 -0.607516
4.60244 4.91713 9.22756 -0.326621 -0.097107 0.358964
8.80445 4.04472 11.28368 0.997164 0.378141 0.293010
6.57358 5.25292 11.58875 0.861086 -0.383613 0.533035
7.40894 4.05034 11.62789 -1.705319 0.196832 0.744823
-----------------------------------------------------------------------------------
total drift: 0.000529 0.000185 0.008255
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6869246190 eV
energy without entropy= -454.6876971150 energy(sigma->0) = -454.68718212
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.203 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.203 7.791
14 0.376 0.213 7.202 7.791
15 0.375 0.214 7.202 7.790
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 7.836
24 0.365 0.273 7.196 7.834
25 0.366 0.273 7.197 7.836
26 0.366 0.273 7.198 7.837
27 0.365 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.195 7.834
33 0.367 0.277 7.191 7.835
34 0.366 0.274 7.200 7.841
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.366 0.273 7.199 7.837
42 0.367 0.275 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.839
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.196 7.839
48 0.366 0.273 7.199 7.838
49 0.364 0.229 7.206 7.799
50 0.374 0.213 7.209 7.797
51 0.356 0.214 7.205 7.775
52 0.376 0.215 7.208 7.798
53 0.374 0.218 7.221 7.812
54 0.376 0.216 7.203 7.794
55 0.377 0.216 7.210 7.802
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.205 7.793
58 0.375 0.215 7.204 7.794
59 0.376 0.216 7.201 7.794
60 0.377 0.218 7.212 7.807
61 0.377 0.218 7.199 7.794
62 0.380 0.218 7.217 7.816
63 0.376 0.217 7.201 7.795
64 0.377 0.218 7.200 7.795
65 1.132 0.606 0.338 2.076
66 1.090 0.568 0.309 1.966
67 1.170 0.674 0.355 2.198
68 1.168 0.622 0.347 2.137
69 0.149 0.636 0.000 0.785
70 0.147 0.639 0.000 0.787
71 0.155 0.626 0.000 0.781
72 0.155 0.621 0.000 0.777
73 0.522 0.694 0.114 1.329
--------------------------------------------------
tot 29.38 21.33 462.32 513.03
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): 8652.676
User time (sec): 6891.332
System time (sec): 1761.343
Elapsed time (sec): 8657.671
Maximum memory used (kb): 214660.
Average memory used (kb): N/A
Minor page faults: 261011
Major page faults: 0
Voluntary context switches: 4044