iterations/neb0_image02_iter31_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 21:22:36
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.913 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 28 2.80 17 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 27 2.80
31 2.80
15 0.412 0.164 0.001- 8 2.77 11 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 17 2.77 21 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 28 2.77 27 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 23 2.77 38 2.77 19 2.77 30 2.77 37 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 29 2.77 19 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 19 2.77 32 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 25 2.77 30 2.77 32 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 29 2.77 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 29 2.77 30 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 37 2.77 43 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 2.77 33 2.77 40 2.77 47 2.78 53 2.78
36 2.78 43 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.77 39 2.77 22 2.77 36 2.77 51 2.78 24 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 44 2.77 17 2.77 41 2.77 38 2.77 35 2.77 55 2.78
34 2.78 40 2.78 64 2.80 58 2.81
37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 48 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 2.78 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 2.78
49 2.78 34 2.78 47 2.78 62 2.82
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77
35 2.78 58 2.79 60 2.79 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 39 2.77 48 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 45 2.77 40 2.77
34 2.78 43 2.78 63 2.80 54 2.81
48 0.829 0.080 0.158- 42 2.76 44 2.77 30 2.77 37 2.77 32 2.77 47 2.77 40 2.77 29 2.77
46 2.77 59 2.79 54 2.80 52 2.80
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 34 2.81
33 2.81
52 0.663 0.162 0.237- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.78 60 2.78 48 2.80 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 0.237- 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 2.81
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 61 2.77 54 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 64 2.77 59 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79
36 2.81
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 59 2.76 64 2.76 52 2.78 49 2.78 62 2.78 44 2.79 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 38 2.80 45 2.80
39 2.80
62 0.414 0.664 0.237- 66 2.46 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 41 2.80 49 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 0.531 0.385 0.319- 69 1.01 66 1.60 49 2.70
66 0.444 0.550 0.312- 69 1.04 65 1.60 62 2.46
67 0.256 0.484 0.324- 70 0.98 68 1.56
68 0.108 0.614 0.322- 70 0.98 67 1.56 53 2.74
69 0.431 0.464 0.316- 65 1.01 66 1.04
70 0.159 0.512 0.318- 67 0.98 68 0.98
71 0.583 0.421 0.388-
72 0.320 0.547 0.399-
73 0.458 0.421 0.401-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661818470 0.663691060 0.000662910
0.411983580 0.913498830 0.000508180
0.412002260 0.663680990 0.000746180
0.161952430 0.913636840 0.000588940
0.912100120 0.413431490 0.000737370
0.912048610 0.163551720 0.000724640
0.662006580 0.413591910 0.000625420
0.161871330 0.163772990 0.000683140
0.911942940 0.913655830 0.000739070
0.911817880 0.663635500 0.000690710
0.661931740 0.913535740 0.000635000
0.161982500 0.663645660 0.000749880
0.662085210 0.163451110 0.000693710
0.412042750 0.413542770 0.000730620
0.411956950 0.163504990 0.000750260
0.161950010 0.413510490 0.000704400
0.745415860 0.746566800 0.079688450
0.745531320 0.496645840 0.079655150
0.495424730 0.746739190 0.079832560
0.995798420 0.496542000 0.079862020
0.495351930 0.996683880 0.079685700
0.245507950 0.247167220 0.080037440
0.245471470 0.996951780 0.079511060
0.996022830 0.247151430 0.080023390
0.495295730 0.496732580 0.079753380
0.245571970 0.746579770 0.079763150
0.245415630 0.496616590 0.079768590
0.995590410 0.746299330 0.079674460
0.745467070 0.246779100 0.079751070
0.745306420 0.996790850 0.079774200
0.494968790 0.246941240 0.079789560
0.995629110 0.996544690 0.079782760
0.329089040 0.329839050 0.157770370
0.078918720 0.579727810 0.157232160
0.079878460 0.329860370 0.158189810
0.828725380 0.579206810 0.157262430
0.579139360 0.079821010 0.157528300
0.579043840 0.829567430 0.157363650
0.329133730 0.079268910 0.157384180
0.828816240 0.830121140 0.157170270
0.579093820 0.579104160 0.157593870
0.579696810 0.328958910 0.157284960
0.329694380 0.579598340 0.157218570
0.829341000 0.329274480 0.157365040
0.328823920 0.829701410 0.157334090
0.078890440 0.079769690 0.157340350
0.078679280 0.830197760 0.157196010
0.828838600 0.079878780 0.157537490
0.413748960 0.411152810 0.234971600
0.413215800 0.160782680 0.236430780
0.160716960 0.413718100 0.236783430
0.663428770 0.161648230 0.237112060
0.162356490 0.665348960 0.234772080
0.912041110 0.912905900 0.236520880
0.910197860 0.663807970 0.235439870
0.662367010 0.912473930 0.236385350
0.162935030 0.161212990 0.236467960
0.911706300 0.412217770 0.236487770
0.912708540 0.162080270 0.236451360
0.664223250 0.411915540 0.236571930
0.412859360 0.911725000 0.236406100
0.413638610 0.663537680 0.236820840
0.163061450 0.912594470 0.236415710
0.662266780 0.662053040 0.236494520
0.530804320 0.385119270 0.318642090
0.443592590 0.550110970 0.312080840
0.256498590 0.483879650 0.323931040
0.107620090 0.613801870 0.322357960
0.431162420 0.463804300 0.316421150
0.158895650 0.512496550 0.317793050
0.583495650 0.421244680 0.388397120
0.319945660 0.546908510 0.399011740
0.457610910 0.420812030 0.400519220
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)
0.66181847 0.66369106 0.00066291
0.41198358 0.91349883 0.00050818
0.41200226 0.66368099 0.00074618
0.16195243 0.91363684 0.00058894
0.91210012 0.41343149 0.00073737
0.91204861 0.16355172 0.00072464
0.66200658 0.41359191 0.00062542
0.16187133 0.16377299 0.00068314
0.91194294 0.91365583 0.00073907
0.91181788 0.66363550 0.00069071
0.66193174 0.91353574 0.00063500
0.16198250 0.66364566 0.00074988
0.66208521 0.16345111 0.00069371
0.41204275 0.41354277 0.00073062
0.41195695 0.16350499 0.00075026
0.16195001 0.41351049 0.00070440
0.74541586 0.74656680 0.07968845
0.74553132 0.49664584 0.07965515
0.49542473 0.74673919 0.07983256
0.99579842 0.49654200 0.07986202
0.49535193 0.99668388 0.07968570
0.24550795 0.24716722 0.08003744
0.24547147 0.99695178 0.07951106
0.99602283 0.24715143 0.08002339
0.49529573 0.49673258 0.07975338
0.24557197 0.74657977 0.07976315
0.24541563 0.49661659 0.07976859
0.99559041 0.74629933 0.07967446
0.74546707 0.24677910 0.07975107
0.74530642 0.99679085 0.07977420
0.49496879 0.24694124 0.07978956
0.99562911 0.99654469 0.07978276
0.32908904 0.32983905 0.15777037
0.07891872 0.57972781 0.15723216
0.07987846 0.32986037 0.15818981
0.82872538 0.57920681 0.15726243
0.57913936 0.07982101 0.15752830
0.57904384 0.82956743 0.15736365
0.32913373 0.07926891 0.15738418
0.82881624 0.83012114 0.15717027
0.57909382 0.57910416 0.15759387
0.57969681 0.32895891 0.15728496
0.32969438 0.57959834 0.15721857
0.82934100 0.32927448 0.15736504
0.32882392 0.82970141 0.15733409
0.07889044 0.07976969 0.15734035
0.07867928 0.83019776 0.15719601
0.82883860 0.07987878 0.15753749
0.41374896 0.41115281 0.23497160
0.41321580 0.16078268 0.23643078
0.16071696 0.41371810 0.23678343
0.66342877 0.16164823 0.23711206
0.16235649 0.66534896 0.23477208
0.91204111 0.91290590 0.23652088
0.91019786 0.66380797 0.23543987
0.66236701 0.91247393 0.23638535
0.16293503 0.16121299 0.23646796
0.91170630 0.41221777 0.23648777
0.91270854 0.16208027 0.23645136
0.66422325 0.41191554 0.23657193
0.41285936 0.91172500 0.23640610
0.41363861 0.66353768 0.23682084
0.16306145 0.91259447 0.23641571
0.66226678 0.66205304 0.23649452
0.53080432 0.38511927 0.31864209
0.44359259 0.55011097 0.31208084
0.25649859 0.48387965 0.32393104
0.10762009 0.61380187 0.32235796
0.43116242 0.46380430 0.31642115
0.15889565 0.51249655 0.31779305
0.58349565 0.42124468 0.38839712
0.31994566 0.54690851 0.39901174
0.45761091 0.42081203 0.40051922
position of ions in cartesian coordinates (Angst):
11.01665251 6.37245398 0.01925913
9.63155498 8.77099241 0.01476385
8.24690953 6.37235729 0.02167833
6.86024986 8.77231752 0.01711013
12.40419870 3.96957757 0.02142238
11.01843175 1.57034782 0.02105254
9.63232609 3.97111784 0.01816996
2.70251841 1.57247235 0.01984686
15.17542437 8.77249986 0.02147177
13.78806280 6.37192052 0.02006679
12.40290967 8.77134681 0.01844828
5.47476979 6.37201807 0.02178582
8.24655499 1.56938181 0.02015395
6.86072988 3.97064603 0.02122627
5.47370685 1.56989914 0.02179686
4.08779792 3.97033609 0.02046452
12.40290583 7.16818842 2.31514164
11.01876173 4.76856319 2.31417419
9.63223498 7.16984363 2.31932838
13.79287222 4.76756617 2.32018426
11.01698360 9.56969671 2.31506174
4.09208089 2.37318510 2.32528064
8.24806920 9.57226896 2.30998803
12.41287623 2.37303349 2.32487245
8.24490578 4.76939603 2.31702801
6.86125887 7.16831296 2.31731185
5.47386730 4.76828235 2.31746990
15.17508316 7.16562030 2.31473519
9.63292577 2.36945855 2.31696090
13.78879683 9.57072379 2.31763288
6.85657538 2.37101534 2.31807913
16.56273471 9.56836027 2.31788157
5.47702312 3.16696170 4.58360970
4.08865567 5.56627776 4.56797341
2.71416871 3.16716640 4.59579545
12.39879845 5.56127536 4.56885282
6.86334348 0.76640435 4.57657699
11.01846579 7.96512201 4.57179351
4.08849570 0.76110334 4.57238995
13.79073669 7.97043847 4.56617535
9.63058945 5.56028976 4.57848195
8.25060721 3.15851100 4.56950737
6.86826245 5.56503465 4.56757858
11.02013654 3.16154096 4.57183389
8.24504545 7.96640842 4.57093472
1.31684960 0.76591159 4.57111659
5.47446852 7.97117414 4.56692316
9.63205404 0.76695903 4.57684398
6.86639784 3.94769874 6.82649160
5.47257260 1.54376078 6.86888430
4.07527810 3.97232946 6.87912963
8.25145673 1.55207139 6.88867713
5.48835834 6.38837236 6.82069507
15.17235557 8.76529937 6.87150192
13.77105788 6.37357649 6.84009597
12.40184937 8.76115180 6.86756445
2.70012032 1.54789242 6.86996447
12.39310426 3.95792399 6.87054000
11.01759142 1.55621964 6.86948220
9.64760921 3.95502212 6.87298505
9.63143153 8.75396092 6.86816729
8.26425715 6.37098129 6.88021648
6.86676713 8.76230917 6.86844648
11.01254260 6.35672647 6.87073610
8.01986321 3.69773675 9.25732110
7.96757868 5.28191059 9.06670097
5.52613638 4.64598815 9.41097786
4.59575270 5.89344110 9.36527609
7.35132998 4.45323394 9.19279744
4.60265875 4.92075436 9.23265444
8.80430606 4.04459620 11.28387294
6.57896495 5.25116205 11.59225324
7.40623626 4.04044209 11.63604917
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4644 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4225983E+04 (-0.2538445E+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] -14420.180146
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 = 1353.65741171
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403566.01312812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71034735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00021375
eigenvalues EBANDS = 2471.90990284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.98324264 eV
energy without entropy = 4225.98345640 energy(sigma->0) = 4225.98331390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330187E+04 (-0.3924648E+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] -14420.180146
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 = 1353.65741171
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403566.01312812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71034735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00482487
eigenvalues EBANDS = -1858.28244285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.20406442 eV
energy without entropy = -104.20888929 energy(sigma->0) = -104.20567271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3224658E+03 (-0.3012818E+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] -14420.180146
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 = 1353.65741171
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403566.01312812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71034735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00940119
eigenvalues EBANDS = -2180.75281814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.66986339 eV
energy without entropy = -426.67926458 energy(sigma->0) = -426.67299712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8529978E+01 (-0.8429619E+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] -14420.180146
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 = 1353.65741171
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403566.01312812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71034735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01186216
eigenvalues EBANDS = -2189.28525711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19984139 eV
energy without entropy = -435.21170355 energy(sigma->0) = -435.20379544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2919517E+00 (-0.2911865E+00)
number of electron 674.0000012 magnetization 69.8803517
augmentation part 188.3502274 magnetization 53.5711549
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14420.180146
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) = 0.99568E+01 rms(broyden)= 0.99564E+01
rms(prec ) = 0.10032E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741171
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403566.01312812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71034735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01205333
eigenvalues EBANDS = -2189.57740001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.49179312 eV
energy without entropy = -435.50384645 energy(sigma->0) = -435.49581089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9695
total energy-change (2. order) : 0.4708600E+02 (-0.1102066E+02)
number of electron 674.0000012 magnetization 67.0922706
augmentation part 199.3560588 magnetization 50.3641301
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.761881 electrons x Angstroem
Tr[quadrupol] -14406.612410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016981 eV
added-field ion interaction 6.410586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72119E+01 rms(broyden)= 0.72113E+01
rms(prec ) = 0.76950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9161
0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.04587581
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -402725.33289681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72863131
PAW double counting = 52075.83855927 -50367.72057119
entropy T*S EENTRO = 0.01909202
eigenvalues EBANDS = -2903.85147818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.40578886 eV
energy without entropy = -388.42488088 energy(sigma->0) = -388.41215287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.3805068E+03 (-0.4009585E+02)
number of electron 674.0000011 magnetization 65.5328492
augmentation part 182.5547080 magnetization 46.8563869
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.222141 electrons x Angstroem
Tr[quadrupol] -14426.595586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.132603 eV
added-field ion interaction -108.047409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14493E+02 rms(broyden)= 0.14492E+02
rms(prec ) = 0.19313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6170
1.0783 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1244.47225935
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403561.85053535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.02050619
PAW double counting = 56080.09279692 -54405.66474811
entropy T*S EENTRO = -0.00283818
eigenvalues EBANDS = -2290.84701417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -768.91257443 eV
energy without entropy = -768.90973625 energy(sigma->0) = -768.91162837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10030
total energy-change (2. order) : 0.2735815E+03 (-0.1084606E+02)
number of electron 674.0000012 magnetization 62.7449463
augmentation part 196.1109732 magnetization 50.4849352
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.134190 electrons x Angstroem
Tr[quadrupol] -14424.465633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.133249 eV
added-field ion interaction 56.162979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90303E+01 rms(broyden)= 0.90299E+01
rms(prec ) = 0.10227E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6354
1.4109 0.3317 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.68200077
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403321.58133177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.98277189
PAW double counting = 58059.21153495 -56409.25832918
entropy T*S EENTRO = -0.02428111
eigenvalues EBANDS = -2398.21044158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.33107711 eV
energy without entropy = -495.30679600 energy(sigma->0) = -495.32298341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.8117777E+02 (-0.6791350E+01)
number of electron 674.0000012 magnetization 60.2112130
augmentation part 200.4240586 magnetization 49.3981103
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.505840 electrons x Angstroem
Tr[quadrupol] -14403.612956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007486 eV
added-field ion interaction -16.330068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56082E+01 rms(broyden)= 0.56079E+01
rms(prec ) = 0.74645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
1.7114 0.6340 0.3813 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.31471749
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -402706.15072516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.90729499
PAW double counting = 60772.09326667 -59151.27795132
entropy T*S EENTRO = -0.02130453
eigenvalues EBANDS = -2835.88560076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15330369 eV
energy without entropy = -414.13199916 energy(sigma->0) = -414.14620218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.3595463E+02 (-0.3838164E+01)
number of electron 674.0000012 magnetization 58.2667263
augmentation part 200.2348926 magnetization 42.8573033
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.717851 electrons x Angstroem
Tr[quadrupol] -14424.286223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.086331 eV
added-field ion interaction -65.708264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33629E+01 rms(broyden)= 0.33626E+01
rms(prec ) = 0.45912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
1.8918 0.5829 0.5829 0.3819 0.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.85767532
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403236.44719289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21345505
PAW double counting = 61217.73248107 -59590.39107719
entropy T*S EENTRO = 0.01422060
eigenvalues EBANDS = -2230.04523203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.19867116 eV
energy without entropy = -378.21289176 energy(sigma->0) = -378.20341136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.1454403E+02 (-0.2180676E+01)
number of electron 674.0000013 magnetization 56.6392781
augmentation part 200.2613917 magnetization 40.9101894
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.263792 electrons x Angstroem
Tr[quadrupol] -14432.503112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002036 eV
added-field ion interaction 10.877171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47335E+01 rms(broyden)= 0.47329E+01
rms(prec ) = 0.62779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.1702 0.7005 0.4419 0.4419 0.1276 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.52740635
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403357.15233563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43390794
PAW double counting = 61788.45015803 -60164.51141068
entropy T*S EENTRO = -0.01941540
eigenvalues EBANDS = -2196.33800694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74269740 eV
energy without entropy = -392.72328200 energy(sigma->0) = -392.73622560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9911
total energy-change (2. order) : 0.1708497E+02 (-0.6434940E+00)
number of electron 674.0000013 magnetization 55.9027681
augmentation part 200.5684402 magnetization 40.6056557
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.370982 electrons x Angstroem
Tr[quadrupol] -14427.115265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004026 eV
added-field ion interaction 14.190171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28502E+01 rms(broyden)= 0.28501E+01
rms(prec ) = 0.35591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
1.9847 0.6746 0.6746 0.4100 0.4100 0.1272 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.83841533
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403249.41992705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62331593
PAW double counting = 62485.70067220 -60869.99908125
entropy T*S EENTRO = -0.00447472
eigenvalues EBANDS = -2281.26364246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.65772309 eV
energy without entropy = -375.65324838 energy(sigma->0) = -375.65623152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) : 0.1789186E+01 (-0.3159341E+00)
number of electron 674.0000013 magnetization 55.0157987
augmentation part 201.0983813 magnetization 39.0016581
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.444611 electrons x Angstroem
Tr[quadrupol] -14422.257248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005783 eV
added-field ion interaction 13.026855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22766E+01 rms(broyden)= 0.22766E+01
rms(prec ) = 0.29511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6179
2.0472 0.5975 0.5975 0.5903 0.3705 0.3705 0.1273 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.67334317
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403133.58213579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.34644492
PAW double counting = 62073.22531727 -60453.58162774
entropy T*S EENTRO = 0.00113775
eigenvalues EBANDS = -2397.81801528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.86853679 eV
energy without entropy = -373.86967453 energy(sigma->0) = -373.86891603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) : 0.3860239E-01 (-0.1557994E+00)
number of electron 674.0000013 magnetization 53.5673451
augmentation part 201.0599636 magnetization 37.8230413
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.404122 electrons x Angstroem
Tr[quadrupol] -14419.429533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004778 eV
added-field ion interaction 15.457793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13908E+01 rms(broyden)= 0.13907E+01
rms(prec ) = 0.15402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
2.1086 0.7207 0.7207 0.6115 0.3694 0.3694 0.1273 0.2651 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.10528595
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403071.93331724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.66633563
PAW double counting = 62188.72010395 -60570.06743722
entropy T*S EENTRO = -0.01248507
eigenvalues EBANDS = -2458.17541932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.82993440 eV
energy without entropy = -373.81744933 energy(sigma->0) = -373.82577271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.4184125E+01 (-0.1187633E+00)
number of electron 674.0000013 magnetization 51.2556214
augmentation part 201.0855888 magnetization 35.7040477
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.368357 electrons x Angstroem
Tr[quadrupol] -14416.319964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003970 eV
added-field ion interaction 11.891703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14330E+01 rms(broyden)= 0.14329E+01
rms(prec ) = 0.16905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
2.0420 0.8227 0.8227 0.6480 0.6480 0.3822 0.3822 0.1273 0.2355 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.54000445
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403029.81370173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37061575
PAW double counting = 62398.20637610 -60781.35535507
entropy T*S EENTRO = -0.01267110
eigenvalues EBANDS = -2495.81632710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.01405978 eV
energy without entropy = -378.00138868 energy(sigma->0) = -378.00983608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10734
total energy-change (2. order) :-0.5201779E+01 (-0.1545288E+00)
number of electron 674.0000013 magnetization 49.2323149
augmentation part 200.6372995 magnetization 33.7597096
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.233916 electrons x Angstroem
Tr[quadrupol] -14417.852715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction 5.457779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14327E+01 rms(broyden)= 0.14327E+01
rms(prec ) = 0.17603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6569
1.8974 1.1017 1.1017 0.6921 0.6921 0.4431 0.3587 0.3587 0.1273 0.2591
0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.10844929
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403095.67252968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.57505485
PAW double counting = 62328.27053317 -60708.82503046
entropy T*S EENTRO = -0.00944162
eigenvalues EBANDS = -2428.52987294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21583846 eV
energy without entropy = -383.20639684 energy(sigma->0) = -383.21269126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.2983318E+01 (-0.1330240E+00)
number of electron 674.0000013 magnetization 46.4020944
augmentation part 200.2731886 magnetization 30.9983381
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.112877 electrons x Angstroem
Tr[quadrupol] -14420.116540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction 1.960100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10544E+01 rms(broyden)= 0.10543E+01
rms(prec ) = 0.12816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
1.8675 1.8675 0.9785 0.6858 0.6858 0.6626 0.3611 0.3611 0.1273 0.2676
0.2336 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61199824
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403165.16147476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39631682
PAW double counting = 62250.78301416 -60629.30159091
entropy T*S EENTRO = -0.00465723
eigenvalues EBANDS = -2358.38976145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.19915621 eV
energy without entropy = -386.19449898 energy(sigma->0) = -386.19760380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11018
total energy-change (2. order) :-0.4311190E+01 (-0.1296135E+00)
number of electron 674.0000013 magnetization 44.2513961
augmentation part 200.1058875 magnetization 29.4589099
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.034306 electrons x Angstroem
Tr[quadrupol] -14421.886159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 0.493364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74341E+00 rms(broyden)= 0.74338E+00
rms(prec ) = 0.87268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
1.9976 1.9976 1.0441 0.6673 0.6673 0.6698 0.3747 0.3747 0.4132 0.1273
0.2473 0.2473 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14560067
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403210.07998206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.23237508
PAW double counting = 62225.98448309 -60603.92958915
entropy T*S EENTRO = -0.00308243
eigenvalues EBANDS = -2313.72715070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.51034658 eV
energy without entropy = -390.50726415 energy(sigma->0) = -390.50931910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.3021311E+01 (-0.6368301E-01)
number of electron 674.0000013 magnetization 40.9284924
augmentation part 200.2076219 magnetization 26.8013366
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.044401 electrons x Angstroem
Tr[quadrupol] -14421.526723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.963279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72001E+00 rms(broyden)= 0.72000E+00
rms(prec ) = 0.88074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7272
2.3611 1.9895 0.9366 0.9366 0.7201 0.7201 0.6361 0.3693 0.3693 0.1273
0.3386 0.2584 0.2297 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61549229
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403196.13984253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.99002150
PAW double counting = 62224.29260777 -60602.83605884
entropy T*S EENTRO = -0.00760079
eigenvalues EBANDS = -2329.31327542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.53165710 eV
energy without entropy = -393.52405631 energy(sigma->0) = -393.52912351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11688
total energy-change (2. order) :-0.4146202E+01 (-0.1513230E+00)
number of electron 674.0000013 magnetization 39.1054257
augmentation part 200.3968718 magnetization 26.4574676
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.128459 electrons x Angstroem
Tr[quadrupol] -14420.641807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction 6.446678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81916E+00 rms(broyden)= 0.81915E+00
rms(prec ) = 0.98906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.4426 2.0024 1.0196 1.0196 0.7366 0.7366 0.4916 0.4916 0.3650 0.3650
0.1273 0.2802 0.2364 0.2364 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.09846568
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403159.63712868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.20905289
PAW double counting = 62145.58520541 -60524.42190195
entropy T*S EENTRO = -0.01334163
eigenvalues EBANDS = -2371.36520960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.67785895 eV
energy without entropy = -397.66451732 energy(sigma->0) = -397.67341174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.1561207E+01 (-0.4992059E-01)
number of electron 674.0000013 magnetization 36.8862253
augmentation part 200.4429121 magnetization 24.9356780
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.156021 electrons x Angstroem
Tr[quadrupol] -14420.405438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000712 eV
added-field ion interaction 8.295380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80909E+00 rms(broyden)= 0.80909E+00
rms(prec ) = 0.98906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.5499 2.0157 1.1590 1.1590 0.7104 0.7104 0.6243 0.6243 0.3649 0.3649
0.3361 0.1273 0.2500 0.2500 0.1876 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.94693891
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403148.03881823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.26305191
PAW double counting = 62094.31203796 -60472.99904692
entropy T*S EENTRO = -0.01665959
eigenvalues EBANDS = -2385.57356902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.23906606 eV
energy without entropy = -399.22240647 energy(sigma->0) = -399.23351287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.1956761E+01 (-0.5749528E-01)
number of electron 674.0000013 magnetization 32.5536487
augmentation part 200.3925731 magnetization 21.4503153
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.170735 electrons x Angstroem
Tr[quadrupol] -14420.557319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000853 eV
added-field ion interaction 9.587128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81604E+00 rms(broyden)= 0.81604E+00
rms(prec ) = 0.99666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
3.3299 2.2384 1.4592 1.4592 0.6904 0.6904 0.7017 0.7017 0.5352 0.3675
0.3675 0.1273 0.3137 0.2571 0.2327 0.1876 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.23854588
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403148.47395940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.97286081
PAW double counting = 62048.54892756 -60427.00249904
entropy T*S EENTRO = -0.01503625
eigenvalues EBANDS = -2387.33166601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.19582753 eV
energy without entropy = -401.18079128 energy(sigma->0) = -401.19081544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12490
total energy-change (2. order) :-0.3146998E+01 (-0.1447904E+00)
number of electron 674.0000013 magnetization 27.0705735
augmentation part 200.2475618 magnetization 17.8446423
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.139482 electrons x Angstroem
Tr[quadrupol] -14421.436321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000569 eV
added-field ion interaction 6.999841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74770E+00 rms(broyden)= 0.74769E+00
rms(prec ) = 0.88592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8755
4.4979 2.3710 1.5316 1.5316 0.6986 0.6986 0.7111 0.7111 0.6445 0.3665
0.3665 0.1273 0.3495 0.2823 0.2546 0.2326 0.1877 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.65154252
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403164.13969944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.72985124
PAW double counting = 61941.91549776 -60319.74253188
entropy T*S EENTRO = -0.02548230
eigenvalues EBANDS = -2370.59900275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.34282593 eV
energy without entropy = -404.31734363 energy(sigma->0) = -404.33433183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12913
total energy-change (2. order) :-0.3171942E+01 (-0.1511250E+00)
number of electron 674.0000013 magnetization 25.6502611
augmentation part 200.1508766 magnetization 18.8166607
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.035663 electrons x Angstroem
Tr[quadrupol] -14422.901713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.683340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62597E+00 rms(broyden)= 0.62596E+00
rms(prec ) = 0.69492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
4.6446 2.3931 1.5528 1.5528 0.6998 0.6998 0.7219 0.7219 0.6160 0.3663
0.3663 0.3402 0.1273 0.2637 0.2396 0.2364 0.1887 0.1946 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.33557390
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403183.48539960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.21073420
PAW double counting = 61795.45818314 -60172.61262413
entropy T*S EENTRO = -0.02842355
eigenvalues EBANDS = -2347.25981051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.51476763 eV
energy without entropy = -407.48634408 energy(sigma->0) = -407.50529311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.1139205E+01 (-0.1128574E-01)
number of electron 674.0000013 magnetization 25.5327320
augmentation part 200.1117689 magnetization 19.3773818
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.009694 electrons x Angstroem
Tr[quadrupol] -14423.391995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.457589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59440E+00 rms(broyden)= 0.59440E+00
rms(prec ) = 0.65339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8104
4.6343 2.3878 1.5488 1.5488 0.6998 0.6998 0.7211 0.7211 0.6204 0.3662
0.3662 0.3430 0.1273 0.2635 0.2360 0.2360 0.2221 0.1874 0.1960 0.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19467887
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403190.03016964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20250989
PAW double counting = 61765.95791173 -60142.99169703
entropy T*S EENTRO = -0.02823803
eigenvalues EBANDS = -2338.82596718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.65397248 eV
energy without entropy = -408.62573445 energy(sigma->0) = -408.64455981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10916
total energy-change (2. order) :-0.1400848E+00 (-0.1831693E-02)
number of electron 674.0000013 magnetization 25.3573263
augmentation part 200.1108866 magnetization 19.2629651
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.011246 electrons x Angstroem
Tr[quadrupol] -14423.388412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.497287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59004E+00 rms(broyden)= 0.59004E+00
rms(prec ) = 0.64756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7885
4.6531 2.3958 1.5518 1.5518 0.6995 0.6995 0.7212 0.7212 0.6234 0.3664
0.3664 0.3445 0.2011 0.2011 0.1273 0.2716 0.2509 0.2336 0.1872 0.1983
0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15498002
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403190.66634362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.07115427
PAW double counting = 61763.92198133 -60140.95002860
entropy T*S EENTRO = -0.02833307
eigenvalues EBANDS = -2338.16446656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79405731 eV
energy without entropy = -408.76572424 energy(sigma->0) = -408.78461295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) :-0.9629398E-01 (-0.4679064E-03)
number of electron 674.0000013 magnetization 27.5319963
augmentation part 200.1071284 magnetization 21.5357851
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.016950 electrons x Angstroem
Tr[quadrupol] -14423.450110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.749507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59120E+00 rms(broyden)= 0.59120E+00
rms(prec ) = 0.64807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
4.6642 1.9757 2.2402 1.5034 1.5034 0.7056 0.7056 0.7081 0.7081 0.5668
0.5668 0.5567 0.3671 0.3671 0.1273 0.3342 0.2859 0.2557 0.2324 0.1876
0.1962 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90275557
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403191.30847810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98195517
PAW double counting = 61760.81631393 -60137.82939360
entropy T*S EENTRO = -0.02807574
eigenvalues EBANDS = -2337.29242744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.89035129 eV
energy without entropy = -408.86227556 energy(sigma->0) = -408.88099271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14134
total energy-change (2. order) : 0.8332364E+00 (-0.1127803E-01)
number of electron 674.0000013 magnetization 32.3790734
augmentation part 200.1320305 magnetization 25.0649333
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.039863 electrons x Angstroem
Tr[quadrupol] -14422.840157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.762632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56831E+00 rms(broyden)= 0.56831E+00
rms(prec ) = 0.62743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9428
4.8831 4.1875 2.1377 1.4303 1.4303 0.7073 0.7073 0.8236 0.6939 0.6939
0.6520 0.5438 0.3669 0.3669 0.1273 0.3439 0.2857 0.2706 0.2555 0.2322
0.1876 0.1961 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41485629
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403187.07871696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79628689
PAW double counting = 61801.49839951 -60178.69292891
entropy T*S EENTRO = -0.02593611
eigenvalues EBANDS = -2343.83607453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.05711490 eV
energy without entropy = -408.03117879 energy(sigma->0) = -408.04846953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16622
total energy-change (2. order) : 0.1612826E+01 (-0.5191052E-01)
number of electron 674.0000013 magnetization 33.6359507
augmentation part 200.1896272 magnetization 23.8904478
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.160927 electrons x Angstroem
Tr[quadrupol] -14421.781305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000758 eV
added-field ion interaction 6.635635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52285E+00 rms(broyden)= 0.52283E+00
rms(prec ) = 0.54534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
4.6500 4.8250 2.1508 1.4284 1.4284 0.7075 0.7075 0.6933 0.6933 0.7537
0.7327 0.5304 0.3669 0.3669 0.3393 0.1273 0.2789 0.2789 0.2554 0.2322
0.1876 0.1962 0.1634 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.28714794
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403183.65756893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.49783135
PAW double counting = 61877.28425625 -60254.80241455
entropy T*S EENTRO = -0.00904012
eigenvalues EBANDS = -2351.91149955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.44428869 eV
energy without entropy = -406.43524856 energy(sigma->0) = -406.44127531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.9629134E-01 (-0.2259488E-02)
number of electron 674.0000013 magnetization 24.7906649
augmentation part 200.1913905 magnetization 14.6748582
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.191185 electrons x Angstroem
Tr[quadrupol] -14421.462518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001069 eV
added-field ion interaction 7.883294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54334E+00 rms(broyden)= 0.54334E+00
rms(prec ) = 0.56126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
5.9598 2.0980 1.8214 1.8214 1.4319 1.4319 0.7059 0.7059 0.8450 0.7506
0.7506 0.5704 0.5565 0.3666 0.3666 0.4362 0.3643 0.1273 0.3043 0.2556
0.2323 0.2484 0.1876 0.1960 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.53449573
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403180.92335515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.45427297
PAW double counting = 61887.77888216 -60265.30226804
entropy T*S EENTRO = -0.00935203
eigenvalues EBANDS = -2355.94025458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.54058003 eV
energy without entropy = -406.53122799 energy(sigma->0) = -406.53746268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17117
total energy-change (2. order) :-0.3493594E+01 (-0.1194159E+00)
number of electron 674.0000013 magnetization 14.6228878
augmentation part 200.0765863 magnetization 8.3146466
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.058769 electrons x Angstroem
Tr[quadrupol] -14424.388047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -2.598609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59142E+00 rms(broyden)= 0.59140E+00
rms(prec ) = 0.61759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9973
7.8822 2.1921 2.1921 2.0885 1.4693 1.4693 0.9258 0.9258 0.7047 0.7047
0.6687 0.6687 0.5340 0.4905 0.3667 0.3667 0.3608 0.1273 0.3044 0.2548
0.2548 0.2323 0.1876 0.1958 0.2013 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.05356132
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403212.50846861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05790689
PAW double counting = 61791.62121483 -60168.79920720
entropy T*S EENTRO = -0.02863135
eigenvalues EBANDS = -2314.29754864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03417385 eV
energy without entropy = -410.00554249 energy(sigma->0) = -410.02463006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17378
total energy-change (2. order) :-0.2358633E+01 (-0.1199796E+00)
number of electron 674.0000013 magnetization 7.7442172
augmentation part 199.9543278 magnetization 5.5053760
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.378525 electrons x Angstroem
Tr[quadrupol] -14428.182442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004192 eV
added-field ion interaction -14.478701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54020E+00 rms(broyden)= 0.54016E+00
rms(prec ) = 0.55138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
10.2518 2.3068 2.3068 2.0991 1.5269 1.5269 0.9952 0.9952 0.7040 0.7040
0.6540 0.6540 0.5630 0.3667 0.3667 0.4010 0.4010 0.3548 0.1273 0.2990
0.2568 0.2511 0.2323 0.1876 0.1960 0.1599 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.16937860
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403254.97797622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96970133
PAW double counting = 61665.20536106 -60041.89695277
entropy T*S EENTRO = 0.00467376
eigenvalues EBANDS = -2260.73399179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.39280711 eV
energy without entropy = -412.39748088 energy(sigma->0) = -412.39436503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16158
total energy-change (2. order) :-0.1735296E+01 (-0.3396029E-01)
number of electron 674.0000012 magnetization 8.3045054
augmentation part 199.3041033 magnetization 7.1705650
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.622305 electrons x Angstroem
Tr[quadrupol] -14431.047421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011329 eV
added-field ion interaction -14.519756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75928E+00 rms(broyden)= 0.75746E+00
rms(prec ) = 0.87132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0404
10.2376 2.3286 2.3286 2.0824 1.5072 1.5072 1.0165 1.0165 0.7039 0.7039
0.6533 0.6533 0.5529 0.3667 0.3667 0.4046 0.4046 0.3567 0.1273 0.0558
0.2988 0.2571 0.2507 0.2323 0.1876 0.1960 0.1599 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.12118550
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403280.21835949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54077678
PAW double counting = 61590.10759088 -59966.51925537
entropy T*S EENTRO = 0.02131271
eigenvalues EBANDS = -2236.04835305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12810312 eV
energy without entropy = -414.14941583 energy(sigma->0) = -414.13520736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11657
total energy-change (2. order) : 0.1713192E+00 (-0.2331684E-02)
number of electron 674.0000012 magnetization 8.4164449
augmentation part 199.1686981 magnetization 7.5419323
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.615945 electrons x Angstroem
Tr[quadrupol] -14430.233132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011099 eV
added-field ion interaction -38.262020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87555E+00 rms(broyden)= 0.87534E+00
rms(prec ) = 0.10111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
10.5347 2.3532 2.3532 2.0950 1.5216 1.5216 0.9826 0.9826 0.7040 0.7040
0.6596 0.6596 0.5056 0.3667 0.3667 0.4251 0.4251 0.3550 0.1273 0.1854
0.1854 0.2991 0.2570 0.2506 0.2323 0.1960 0.1876 0.1598 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.37915184
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403293.70291391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99361652
PAW double counting = 61607.12875397 -59983.62749443
entropy T*S EENTRO = 0.01954199
eigenvalues EBANDS = -2199.01443881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95678391 eV
energy without entropy = -413.97632590 energy(sigma->0) = -413.96329790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) : 0.2591309E+00 (-0.3748727E-02)
number of electron 674.0000012 magnetization 8.4116202
augmentation part 199.4617411 magnetization 6.6700684
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.577778 electrons x Angstroem
Tr[quadrupol] -14429.478750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009766 eV
added-field ion interaction -46.234312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66403E+00 rms(broyden)= 0.66336E+00
rms(prec ) = 0.74394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
10.5504 2.3067 2.3067 2.0931 1.5376 1.5376 0.9729 0.9729 0.7040 0.7040
0.6544 0.6544 0.4903 0.4362 0.4362 0.3667 0.3667 0.1308 0.3572 0.2364
0.2364 0.1273 0.2989 0.2572 0.2502 0.2323 0.1876 0.1960 0.1598 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.40819293
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403285.77485887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08427452
PAW double counting = 61617.60367198 -59994.12085632
entropy T*S EENTRO = 0.02040458
eigenvalues EBANDS = -2198.78548076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69765302 eV
energy without entropy = -413.71805760 energy(sigma->0) = -413.70445455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.2306943E+00 (-0.2470716E-03)
number of electron 674.0000012 magnetization 8.3752375
augmentation part 199.4612149 magnetization 6.6304867
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.567746 electrons x Angstroem
Tr[quadrupol] -14429.231606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009430 eV
added-field ion interaction -50.513326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66547E+00 rms(broyden)= 0.66544E+00
rms(prec ) = 0.74710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9656
10.5496 2.3075 2.3075 2.0931 1.5372 1.5372 0.9730 0.9730 0.7040 0.7040
0.6543 0.6543 0.4899 0.3667 0.3667 0.4364 0.4364 0.3572 0.1193 0.2352
0.2352 0.1273 0.2989 0.2572 0.2502 0.2323 0.1876 0.1960 0.0143 0.1598
0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.12951548
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403286.16334459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86888337
PAW double counting = 61617.46004995 -59993.97627716
entropy T*S EENTRO = 0.02023098
eigenvalues EBANDS = -2194.13440425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92834732 eV
energy without entropy = -413.94857829 energy(sigma->0) = -413.93509098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11486
total energy-change (2. order) : 0.7628426E-01 (-0.5999387E-03)
number of electron 674.0000012 magnetization 8.4248333
augmentation part 199.5246894 magnetization 6.5501088
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.517522 electrons x Angstroem
Tr[quadrupol] -14429.120430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007835 eV
added-field ion interaction -49.132998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67705E+00 rms(broyden)= 0.67700E+00
rms(prec ) = 0.76706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
10.6443 2.3734 2.3734 2.0989 1.5126 1.5126 0.9763 0.9763 0.7040 0.7040
0.6497 0.6497 0.3704 0.3704 0.4859 0.3667 0.3667 0.4408 0.4408 0.3004
0.3004 0.3581 0.1273 0.2990 0.2569 0.2507 0.2322 0.1960 0.1876 0.1598
0.1757 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.51143760
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403283.58109313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89325323
PAW double counting = 61620.12885022 -59996.64048662
entropy T*S EENTRO = 0.02115585
eigenvalues EBANDS = -2198.05217915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85206306 eV
energy without entropy = -413.87321892 energy(sigma->0) = -413.85911501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11602
total energy-change (2. order) :-0.7475843E-01 (-0.9025752E-03)
number of electron 674.0000012 magnetization 8.3800172
augmentation part 199.4812929 magnetization 6.5922972
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.566883 electrons x Angstroem
Tr[quadrupol] -14428.947800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009401 eV
added-field ion interaction -55.510621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65119E+00 rms(broyden)= 0.65118E+00
rms(prec ) = 0.72887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
10.7634 2.4851 2.4851 2.1050 1.4842 1.4842 0.9880 0.9880 0.7040 0.7040
0.5059 0.5059 0.6503 0.6503 0.5158 0.4277 0.4277 0.3667 0.3667 0.3395
0.3395 0.3570 0.2994 0.1273 0.2567 0.2508 0.2323 0.1876 0.1960 0.2033
0.2033 0.1598 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.13224839
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403286.72367349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89847034
PAW double counting = 61619.01384815 -59995.55077035
entropy T*S EENTRO = 0.02154308
eigenvalues EBANDS = -2188.58548652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92682150 eV
energy without entropy = -413.94836458 energy(sigma->0) = -413.93400252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14960
total energy-change (2. order) :-0.7318203E+00 (-0.9100537E-02)
number of electron 674.0000012 magnetization 7.0012023
augmentation part 199.1855664 magnetization 6.0320170
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.686653 electrons x Angstroem
Tr[quadrupol] -14429.088139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013793 eV
added-field ion interaction -67.238826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83573E+00 rms(broyden)= 0.83514E+00
rms(prec ) = 0.97210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
12.8337 2.8044 2.8044 2.0410 1.4782 1.4782 0.9881 0.9881 0.7145 0.7145
0.7056 0.7056 0.6441 0.6441 0.4660 0.4660 0.5300 0.4618 0.3669 0.3669
0.3829 0.3829 0.3424 0.3424 0.1273 0.2955 0.2581 0.2493 0.2323 0.1960
0.1876 0.1598 0.1793 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.39965171
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403300.10591697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56668911
PAW double counting = 61619.56842911 -59996.21336263
entropy T*S EENTRO = 0.01959482
eigenvalues EBANDS = -2163.76072586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65864179 eV
energy without entropy = -414.67823661 energy(sigma->0) = -414.66517339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17258
total energy-change (2. order) :-0.1956927E+00 (-0.1037347E+00)
number of electron 674.0000012 magnetization 5.7338017
augmentation part 199.5737049 magnetization 4.0474517
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.795365 electrons x Angstroem
Tr[quadrupol] -14429.366833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018507 eV
added-field ion interaction -77.884113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53234E+00 rms(broyden)= 0.53144E+00
rms(prec ) = 0.61576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
14.4968 2.9376 2.9376 1.9307 1.4826 1.4826 0.8624 0.8624 0.8955 0.8955
0.7042 0.7042 0.4545 0.4545 0.6970 0.5946 0.5946 0.5361 0.4275 0.4275
0.3668 0.3668 0.3525 0.3525 0.1273 0.3002 0.2620 0.2620 0.2323 0.2478
0.1960 0.1876 0.1598 0.1793 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.74965154
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403298.90508435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19532641
PAW double counting = 61630.52514703 -60007.72332086
entropy T*S EENTRO = 0.02073690
eigenvalues EBANDS = -2153.58379010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85433452 eV
energy without entropy = -414.87507142 energy(sigma->0) = -414.86124682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17083
total energy-change (2. order) : 0.7893519E+00 (-0.1418342E+00)
number of electron 674.0000012 magnetization 5.9787099
augmentation part 199.6579591 magnetization 4.4945383
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.786008 electrons x Angstroem
Tr[quadrupol] -14429.583952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018074 eV
added-field ion interaction -72.277561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52923E+00 rms(broyden)= 0.52921E+00
rms(prec ) = 0.60265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
14.6423 2.9858 2.9858 1.8979 1.5219 1.5219 1.0725 0.9113 0.9113 0.7022
0.7022 0.7586 0.7586 0.4584 0.4584 0.5865 0.5865 0.4516 0.4516 0.3668
0.3668 0.4287 0.4287 0.3527 0.1273 0.3069 0.2636 0.2602 0.2602 0.2504
0.2324 0.1960 0.1876 0.1598 0.1785 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.35663600
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403284.01683199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11405937
PAW double counting = 61647.34513968 -60025.03322294
entropy T*S EENTRO = 0.01784890
eigenvalues EBANDS = -2172.71561052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06498258 eV
energy without entropy = -414.08283148 energy(sigma->0) = -414.07093221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15448
total energy-change (2. order) : 0.1516701E+00 (-0.1240340E-01)
number of electron 674.0000012 magnetization 6.1977693
augmentation part 199.6717856 magnetization 4.7183395
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.702703 electrons x Angstroem
Tr[quadrupol] -14429.451156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014446 eV
added-field ion interaction -62.520623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50599E+00 rms(broyden)= 0.50599E+00
rms(prec ) = 0.57225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
15.7703 3.0305 3.0305 1.9691 1.5378 1.5378 0.9737 0.9737 0.9528 0.9528
0.7011 0.7011 0.4646 0.4646 0.6796 0.6452 0.6452 0.5139 0.5139 0.3668
0.3668 0.3944 0.3944 0.4063 0.3503 0.3503 0.1273 0.2974 0.2548 0.2548
0.2324 0.2438 0.1960 0.1876 0.1598 0.1787 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.11720191
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403270.51213931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95244008
PAW double counting = 61661.03242357 -60038.84960112
entropy T*S EENTRO = 0.01846115
eigenvalues EBANDS = -2195.53909768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91331246 eV
energy without entropy = -413.93177362 energy(sigma->0) = -413.91946618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15165
total energy-change (2. order) : 0.2173595E+00 (-0.1092364E-01)
number of electron 674.0000012 magnetization 5.6721663
augmentation part 199.6702795 magnetization 4.1840848
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.643135 electrons x Angstroem
Tr[quadrupol] -14429.129791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012100 eV
added-field ion interaction -57.220818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50285E+00 rms(broyden)= 0.50284E+00
rms(prec ) = 0.56960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
16.8992 3.0135 3.0135 1.9443 1.5685 1.5685 1.1091 1.1091 0.9854 0.9854
0.7029 0.7029 0.6899 0.6899 0.6037 0.6037 0.4669 0.4669 0.6365 0.4679
0.4222 0.4222 0.3668 0.3668 0.3535 0.3535 0.1273 0.2998 0.2766 0.2585
0.2486 0.2322 0.2253 0.1960 0.1876 0.1598 0.1784 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.41935227
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403258.79321899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90610927
PAW double counting = 61657.77603999 -60035.49292530
entropy T*S EENTRO = 0.02018794
eigenvalues EBANDS = -2212.39849701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69595292 eV
energy without entropy = -413.71614086 energy(sigma->0) = -413.70268223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15151
total energy-change (2. order) : 0.4193186E+00 (-0.9632776E-02)
number of electron 674.0000012 magnetization 4.8101991
augmentation part 199.6999102 magnetization 3.3499027
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.593775 electrons x Angstroem
Tr[quadrupol] -14428.747749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010314 eV
added-field ion interaction -52.829193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48952E+00 rms(broyden)= 0.48951E+00
rms(prec ) = 0.55305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
17.5879 2.9748 2.9748 1.8962 1.6931 1.6931 1.2262 1.2262 0.9899 0.9899
0.7048 0.7048 0.7231 0.7231 0.6395 0.6395 0.4668 0.4668 0.5815 0.5366
0.4332 0.4332 0.3668 0.3668 0.3583 0.3583 0.1273 0.3050 0.2833 0.2584
0.2490 0.2314 0.2310 0.1598 0.1876 0.1729 0.1789 0.1961 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.81276329
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403241.10495906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96582467
PAW double counting = 61654.30638967 -60032.04675564
entropy T*S EENTRO = 0.01846684
eigenvalues EBANDS = -2234.09536298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27663430 eV
energy without entropy = -413.29510114 energy(sigma->0) = -413.28278991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16205
total energy-change (2. order) : 0.5682124E+00 (-0.1596914E-01)
number of electron 674.0000012 magnetization 4.5903055
augmentation part 199.7416800 magnetization 3.2094142
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.502776 electrons x Angstroem
Tr[quadrupol] -14428.169014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007395 eV
added-field ion interaction -41.732633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44257E+00 rms(broyden)= 0.44256E+00
rms(prec ) = 0.50184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
17.5113 2.9724 2.9724 1.8846 1.8846 1.8447 1.2125 1.2125 1.0167 1.0167
0.7133 0.7133 0.6695 0.6695 0.4668 0.4668 0.6715 0.6715 0.5538 0.4462
0.4462 0.3668 0.3668 0.4557 0.4557 0.3634 0.3458 0.3458 0.1273 0.2966
0.2324 0.2564 0.2525 0.2446 0.1960 0.1876 0.1598 0.1729 0.1797 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.91224233
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403207.94192746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01373574
PAW double counting = 61657.13088839 -60034.96788586
entropy T*S EENTRO = 0.01744925
eigenvalues EBANDS = -2277.73992320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70842190 eV
energy without entropy = -412.72587114 energy(sigma->0) = -412.71423831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15540
total energy-change (2. order) : 0.5408971E+00 (-0.1364351E-01)
number of electron 674.0000012 magnetization 3.8961994
augmentation part 199.7727274 magnetization 2.5403238
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.413274 electrons x Angstroem
Tr[quadrupol] -14427.428424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004997 eV
added-field ion interaction -33.070492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42067E+00 rms(broyden)= 0.42066E+00
rms(prec ) = 0.47524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
18.5443 2.6719 2.6719 2.3465 2.3465 1.5994 1.3676 1.3676 1.0643 1.0643
0.8696 0.8696 0.6920 0.6920 0.4666 0.4666 0.6128 0.6128 0.6224 0.6224
0.5689 0.4351 0.4351 0.3668 0.3668 0.4325 0.1273 0.3427 0.3427 0.2983
0.2870 0.2579 0.2494 0.2325 0.2357 0.1960 0.1876 0.1598 0.1785 0.1729
0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.57678200
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403177.62825530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08209884
PAW double counting = 61667.52751145 -60045.51320369
entropy T*S EENTRO = 0.01653777
eigenvalues EBANDS = -2316.09599475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.16752476 eV
energy without entropy = -412.18406252 energy(sigma->0) = -412.17303734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16654
total energy-change (2. order) : 0.5942653E+00 (-0.2515984E-01)
number of electron 674.0000013 magnetization 3.1680679
augmentation part 200.2025684 magnetization 2.7384503
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.262913 electrons x Angstroem
Tr[quadrupol] -14426.119351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002022 eV
added-field ion interaction -19.469684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66114E+00 rms(broyden)= 0.65941E+00
rms(prec ) = 0.67721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
19.2339 2.8171 2.8171 2.1684 2.1684 1.5886 1.4495 1.4495 1.0788 1.0788
0.8560 0.8560 0.7012 0.7012 0.6237 0.6237 0.4665 0.4665 0.6045 0.6045
0.5894 0.4384 0.4384 0.3668 0.3668 0.4435 0.3464 0.1273 0.3261 0.2988
0.2988 0.2575 0.2497 0.2328 0.2343 0.1960 0.1876 0.1598 0.1183 0.1784
0.1728 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.18056518
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403123.99650001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26768328
PAW double counting = 61672.75344650 -60050.99776855
entropy T*S EENTRO = 0.00425928
eigenvalues EBANDS = -2382.65194409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57325950 eV
energy without entropy = -411.57751878 energy(sigma->0) = -411.57467926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15163
total energy-change (2. order) :-0.1222382E+01 (-0.2289858E-01)
number of electron 674.0000013 magnetization 3.1655713
augmentation part 200.2127721 magnetization 2.9188029
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.218502 electrons x Angstroem
Tr[quadrupol] -14426.107237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001397 eV
added-field ion interaction -15.528922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60599E+00 rms(broyden)= 0.60590E+00
rms(prec ) = 0.65417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
19.1641 2.8331 2.8331 2.2753 2.2753 1.4514 1.4514 1.3912 1.1708 1.1708
0.8612 0.8612 0.7054 0.7054 0.6066 0.6066 0.4665 0.4665 0.6115 0.6115
0.5556 0.4260 0.4260 0.3668 0.3668 0.4280 0.3030 0.3030 0.3526 0.1273
0.3218 0.2914 0.2914 0.2581 0.2494 0.2326 0.2346 0.1960 0.1876 0.1598
0.1729 0.1785 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.12195256
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403116.89554801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54433890
PAW double counting = 61664.04385593 -60042.22017522
entropy T*S EENTRO = 0.00391684
eigenvalues EBANDS = -2394.26098132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.79564138 eV
energy without entropy = -412.79955822 energy(sigma->0) = -412.79694699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13212
total energy-change (2. order) :-0.3111315E+00 (-0.9287107E-02)
number of electron 674.0000013 magnetization 2.5557358
augmentation part 200.2073658 magnetization 2.3231458
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.208554 electrons x Angstroem
Tr[quadrupol] -14426.105134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001272 eV
added-field ion interaction -14.199721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57563E+00 rms(broyden)= 0.57563E+00
rms(prec ) = 0.63201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
20.5825 2.6583 2.6583 2.3754 2.3754 1.5402 1.5402 1.3945 1.2572 1.2572
0.8197 0.8197 0.6972 0.6972 0.7063 0.7063 0.4667 0.4667 0.5521 0.5521
0.6040 0.5920 0.5920 0.4545 0.4545 0.3668 0.3668 0.4045 0.3476 0.3476
0.1273 0.3084 0.2950 0.2538 0.2538 0.2412 0.2322 0.2359 0.1960 0.1876
0.1598 0.1729 0.1786 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45127782
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403115.62393394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46200338
PAW double counting = 61674.09359549 -60052.34809804
entropy T*S EENTRO = 0.00402910
eigenvalues EBANDS = -2397.01264564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10677291 eV
energy without entropy = -413.11080201 energy(sigma->0) = -413.10811595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14430
total energy-change (2. order) :-0.6498352E+00 (-0.3124645E-01)
number of electron 674.0000013 magnetization 5.5470995
augmentation part 200.2068897 magnetization 5.4296124
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.241175 electrons x Angstroem
Tr[quadrupol] -14426.037337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001702 eV
added-field ion interaction -16.420745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50809E+00 rms(broyden)= 0.50809E+00
rms(prec ) = 0.54431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
16.9452 2.0579 2.0579 2.3042 1.4840 1.4840 1.5891 1.5891 0.7208 0.7208
0.8757 0.8757 0.7399 0.7399 0.3211 0.3211 0.6454 0.5981 0.5981 0.5344
0.5344 0.3902 0.3902 0.3994 0.3459 0.3199 0.3199 0.1725 0.1725 0.2987
0.2697 0.1512 0.1589 0.1732 0.1767 0.1959 0.1878 0.2505 0.2328 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.22982466
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403114.33043345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06802700
PAW double counting = 61678.51501164 -60056.85478122
entropy T*S EENTRO = 0.00327593
eigenvalues EBANDS = -2396.25453154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75660807 eV
energy without entropy = -413.75988400 energy(sigma->0) = -413.75770005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17125
total energy-change (2. order) :-0.3929918E+00 (-0.2125566E-01)
number of electron 674.0000013 magnetization 4.4677617
augmentation part 200.1754994 magnetization 3.7360965
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.203666 electrons x Angstroem
Tr[quadrupol] -14424.979479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001213 eV
added-field ion interaction -13.259243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47312E+00 rms(broyden)= 0.47312E+00
rms(prec ) = 0.47547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
17.8591 2.5336 1.8509 1.8509 1.6409 1.6409 1.5924 1.5924 0.7434 0.7434
0.8638 0.8638 0.7583 0.7583 0.3009 0.3009 0.6589 0.5957 0.5957 0.5441
0.5441 0.4132 0.4132 0.2343 0.2343 0.3743 0.3590 0.1261 0.3117 0.3117
0.2977 0.2880 0.2503 0.2330 0.2367 0.1587 0.1960 0.1877 0.1743 0.1743
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.39181461
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403102.21715058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76522258
PAW double counting = 61748.16409744 -60126.92338592
entropy T*S EENTRO = 0.00633764
eigenvalues EBANDS = -2411.20353457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14959988 eV
energy without entropy = -414.15593752 energy(sigma->0) = -414.15171243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13480
total energy-change (2. order) :-0.5153722E+00 (-0.1230631E-01)
number of electron 674.0000013 magnetization 3.4395754
augmentation part 200.1991568 magnetization 2.8934198
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.205109 electrons x Angstroem
Tr[quadrupol] -14425.017010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001231 eV
added-field ion interaction -12.741184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43196E+00 rms(broyden)= 0.43196E+00
rms(prec ) = 0.43427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
19.1487 2.5445 1.9219 1.9219 1.7370 1.7370 1.9320 1.4740 0.9189 0.9189
0.6347 0.6347 0.8700 0.8700 0.6575 0.6575 0.6589 0.2855 0.2855 0.5309
0.5309 0.4867 0.4867 0.3709 0.3709 0.3954 0.3450 0.3174 0.3174 0.2980
0.1434 0.1786 0.1786 0.1586 0.1733 0.1769 0.1961 0.1877 0.2547 0.2489
0.2339 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.90985597
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403096.81147994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38579645
PAW double counting = 61741.80470208 -60120.61632810
entropy T*S EENTRO = 0.00354624
eigenvalues EBANDS = -2417.20806374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66497212 eV
energy without entropy = -414.66851837 energy(sigma->0) = -414.66615420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13401
total energy-change (2. order) :-0.1671046E+00 (-0.4153287E-02)
number of electron 674.0000013 magnetization 2.8987442
augmentation part 200.2145426 magnetization 2.5627044
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.223717 electrons x Angstroem
Tr[quadrupol] -14425.141235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001464 eV
added-field ion interaction -13.229609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42515E+00 rms(broyden)= 0.42515E+00
rms(prec ) = 0.42723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
19.6655 2.0685 2.0685 2.5581 2.0660 1.7485 1.7485 1.4095 0.9527 0.9527
0.8886 0.8886 0.5559 0.5559 0.3392 0.3392 0.6675 0.6675 0.6611 0.5586
0.5586 0.4567 0.4567 0.3658 0.3658 0.3890 0.3641 0.3641 0.3498 0.1214
0.2953 0.2953 0.1589 0.1742 0.1762 0.1954 0.1866 0.1875 0.2502 0.2502
0.2521 0.2317 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.42119742
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403094.19245187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20743305
PAW double counting = 61735.60789177 -60114.44142904
entropy T*S EENTRO = 0.00136839
eigenvalues EBANDS = -2419.30308533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83207668 eV
energy without entropy = -414.83344507 energy(sigma->0) = -414.83253281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12536
total energy-change (2. order) :-0.1846207E+00 (-0.4608740E-02)
number of electron 674.0000013 magnetization 1.9566182
augmentation part 200.2187172 magnetization 1.7517698
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.221772 electrons x Angstroem
Tr[quadrupol] -14425.047940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001439 eV
added-field ion interaction -13.114616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41652E+00 rms(broyden)= 0.41652E+00
rms(prec ) = 0.41859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
20.4446 2.3569 2.3569 2.4134 2.4134 1.7111 1.7111 1.2820 0.9968 0.9968
0.9556 0.9556 0.4460 0.4460 0.4489 0.4489 0.6988 0.6988 0.7203 0.5872
0.5872 0.4714 0.4714 0.4158 0.4158 0.4347 0.4158 0.1160 0.3525 0.3525
0.3114 0.3114 0.1590 0.2921 0.1746 0.1760 0.1837 0.1877 0.1957 0.2554
0.2308 0.2330 0.2330 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.53621643
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403089.70816903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07844564
PAW double counting = 61735.38621123 -60114.20060783
entropy T*S EENTRO = 0.00097261
eigenvalues EBANDS = -2423.97676536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01669738 eV
energy without entropy = -415.01767000 energy(sigma->0) = -415.01702159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14745
total energy-change (2. order) :-0.4604463E+00 (-0.4165594E-01)
number of electron 674.0000013 magnetization 1.4560451
augmentation part 200.2247451 magnetization 1.4657743
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.221621 electrons x Angstroem
Tr[quadrupol] -14424.935415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001437 eV
added-field ion interaction -12.444449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37837E+00 rms(broyden)= 0.37836E+00
rms(prec ) = 0.38051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
13.2757 2.0668 2.0668 2.4101 2.4101 1.2950 1.2950 1.0957 1.0957 0.9024
0.9024 0.9878 0.6941 0.6192 0.6192 0.2063 0.2063 0.5212 0.5212 0.5010
0.5010 0.5353 0.5131 0.3603 0.3603 0.1363 0.3041 0.3041 0.2897 0.2077
0.2077 0.1614 0.1760 0.1730 0.1984 0.2072 0.2706 0.2513 0.2307 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.20638458
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403083.67140796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82267676
PAW double counting = 61740.66197076 -60119.46476625
entropy T*S EENTRO = 0.00131812
eigenvalues EBANDS = -2430.90031865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47714372 eV
energy without entropy = -415.47846184 energy(sigma->0) = -415.47758309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15823
total energy-change (2. order) :-0.1348646E+00 (-0.3241263E-01)
number of electron 674.0000013 magnetization 0.2337009
augmentation part 200.2129046 magnetization 0.3397084
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.261514 electrons x Angstroem
Tr[quadrupol] -14425.101257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002001 eV
added-field ion interaction -14.684509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35263E+00 rms(broyden)= 0.35261E+00
rms(prec ) = 0.35358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0476
16.1021 2.1017 2.1017 2.2590 2.2590 1.4996 1.4996 1.0462 1.0462 0.9644
0.9644 0.9148 0.7502 0.7502 0.7034 0.6167 0.6167 0.1915 0.1915 0.4800
0.4800 0.5041 0.5041 0.3547 0.3547 0.1348 0.3395 0.1998 0.1998 0.3200
0.3018 0.2897 0.1618 0.1722 0.1757 0.1970 0.2075 0.2703 0.2531 0.2415
0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.96576133
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403090.61721318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73330722
PAW double counting = 61755.73973457 -60134.55908778
entropy T*S EENTRO = 0.00188957
eigenvalues EBANDS = -2421.74339901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61200834 eV
energy without entropy = -415.61389791 energy(sigma->0) = -415.61263820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14250
total energy-change (2. order) :-0.2047612E+00 (-0.1385585E-01)
number of electron 674.0000013 magnetization -0.0640532
augmentation part 200.2311672 magnetization 0.2643862
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.280342 electrons x Angstroem
Tr[quadrupol] -14425.494426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002299 eV
added-field ion interaction -8.213859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26373E+00 rms(broyden)= 0.26372E+00
rms(prec ) = 0.26711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
16.5919 2.0292 2.0292 2.3600 2.1461 1.5328 1.5328 1.0724 1.0724 0.8500
0.8500 0.9333 0.7926 0.7926 0.6526 0.6526 0.6848 0.2694 0.2694 0.4933
0.4933 0.5048 0.5048 0.3594 0.3594 0.3519 0.1163 0.2071 0.2071 0.3006
0.3006 0.1581 0.1718 0.1718 0.1784 0.2790 0.1967 0.2128 0.2534 0.2534
0.2399 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.43611285
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403088.38755399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64580658
PAW double counting = 61753.05065083 -60131.88237988
entropy T*S EENTRO = 0.00441895
eigenvalues EBANDS = -2430.55082381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81676956 eV
energy without entropy = -415.82118851 energy(sigma->0) = -415.81824254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12167
total energy-change (2. order) :-0.4391486E-01 (-0.2097444E-02)
number of electron 674.0000013 magnetization 0.0970492
augmentation part 200.2361390 magnetization 0.4693017
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.270502 electrons x Angstroem
Tr[quadrupol] -14425.448578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002141 eV
added-field ion interaction -3.890185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21805E+00 rms(broyden)= 0.21805E+00
rms(prec ) = 0.22365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
16.5384 2.3942 1.9562 1.9562 2.1417 1.6097 1.6097 1.1185 1.1185 1.0020
0.8552 0.8552 0.6505 0.6505 0.6952 0.6952 0.6828 0.3562 0.3562 0.5358
0.5358 0.5063 0.5063 0.2939 0.2939 0.1195 0.3639 0.3639 0.3519 0.3194
0.3045 0.1601 0.1751 0.1751 0.1780 0.1958 0.2095 0.2864 0.2795 0.2380
0.2380 0.2410 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75994546
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403082.45097555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64799186
PAW double counting = 61753.80601159 -60132.63310291
entropy T*S EENTRO = 0.00503457
eigenvalues EBANDS = -2440.86258836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86068442 eV
energy without entropy = -415.86571899 energy(sigma->0) = -415.86236261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13503
total energy-change (2. order) :-0.1041786E+00 (-0.2787172E-02)
number of electron 674.0000013 magnetization 0.5069524
augmentation part 200.2378506 magnetization 0.8237809
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.197394 electrons x Angstroem
Tr[quadrupol] -14424.534748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001140 eV
added-field ion interaction -6.961441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16568E+00 rms(broyden)= 0.16568E+00
rms(prec ) = 0.18486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0416
16.4039 2.4824 1.9436 1.9436 1.9569 1.9569 1.8977 1.1575 1.1575 1.0377
0.7336 0.7336 0.9328 0.9328 0.7800 0.7800 0.6834 0.2581 0.2581 0.5810
0.5810 0.4294 0.4294 0.4970 0.4970 0.3714 0.3714 0.3701 0.1228 0.3261
0.3080 0.1606 0.1770 0.1770 0.1751 0.2093 0.1955 0.2927 0.2866 0.2509
0.2509 0.2499 0.2499 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.68969032
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403067.51530522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61622266
PAW double counting = 61757.57546922 -60136.38460178
entropy T*S EENTRO = 0.00429144
eigenvalues EBANDS = -2452.81762861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96486305 eV
energy without entropy = -415.96915448 energy(sigma->0) = -415.96629352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15211
total energy-change (2. order) :-0.1845277E+00 (-0.5443382E-02)
number of electron 674.0000013 magnetization 0.1947230
augmentation part 200.2407903 magnetization 0.3874621
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.090802 electrons x Angstroem
Tr[quadrupol] -14423.171521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction -4.285943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11116E+00 rms(broyden)= 0.11115E+00
rms(prec ) = 0.14233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7933
4.3819 2.5988 2.5988 2.6794 1.3596 1.3596 1.4820 1.4820 1.1122 1.1122
0.7610 0.7610 0.7465 0.7465 0.6783 0.6783 0.2162 0.2162 0.5851 0.5337
0.5337 0.4523 0.4523 0.0921 0.3901 0.3901 0.3212 0.3212 0.1596 0.1740
0.1740 0.1913 0.2012 0.2945 0.2383 0.2383 0.2731 0.2517 0.2517 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36608711
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403039.33526285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52695580
PAW double counting = 61757.00452515 -60135.74587575
entropy T*S EENTRO = 0.00232973
eigenvalues EBANDS = -2483.83514886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14939074 eV
energy without entropy = -416.15172047 energy(sigma->0) = -416.15016732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.5343645E-01 (-0.1884676E-02)
number of electron 674.0000013 magnetization -0.5783295
augmentation part 200.2412720 magnetization -0.3639472
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.070786 electrons x Angstroem
Tr[quadrupol] -14422.698498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction -3.763563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10720E+00 rms(broyden)= 0.10720E+00
rms(prec ) = 0.14065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8110
5.1374 2.5769 2.5769 2.6431 1.3426 1.3426 1.4286 1.4286 1.3139 1.3139
0.8148 0.8148 0.7547 0.7547 0.6642 0.6642 0.2043 0.2043 0.6307 0.5856
0.4608 0.4608 0.5086 0.4380 0.4380 0.0937 0.3502 0.3249 0.1596 0.1739
0.1739 0.1914 0.2011 0.3077 0.2420 0.2420 0.2894 0.2627 0.2537 0.2421
0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88856154
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403030.04622687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44990699
PAW double counting = 61755.71322714 -60134.41831256
entropy T*S EENTRO = 0.00254739
eigenvalues EBANDS = -2493.65952974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20282719 eV
energy without entropy = -416.20537458 energy(sigma->0) = -416.20367632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13879
total energy-change (2. order) :-0.8961491E-01 (-0.2263750E-02)
number of electron 674.0000013 magnetization -0.5695948
augmentation part 200.2494264 magnetization -0.2395406
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.069723 electrons x Angstroem
Tr[quadrupol] -14422.165853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -3.915097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11715E+00 rms(broyden)= 0.11714E+00
rms(prec ) = 0.13519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
5.1203 2.6862 2.4317 2.4317 1.3797 1.3797 1.4322 1.4322 1.6863 1.6863
0.8100 0.8100 0.7630 0.7630 0.6379 0.6379 0.2174 0.2174 0.6535 0.5841
0.5421 0.5421 0.4333 0.4333 0.4393 0.0881 0.3621 0.3270 0.3270 0.1597
0.1746 0.1737 0.1889 0.2018 0.2525 0.2525 0.2880 0.2268 0.2687 0.2577
0.2577 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73703159
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403017.70775293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27499249
PAW double counting = 61751.63891119 -60130.32594468
entropy T*S EENTRO = 0.00328772
eigenvalues EBANDS = -2505.77996641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29244210 eV
energy without entropy = -416.29572982 energy(sigma->0) = -416.29353801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12045
total energy-change (2. order) :-0.1365530E+00 (-0.4715685E-03)
number of electron 674.0000013 magnetization -0.0641744
augmentation part 200.2468232 magnetization 0.2375366
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.078012 electrons x Angstroem
Tr[quadrupol] -14421.743318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction -4.380538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10261E+00 rms(broyden)= 0.10261E+00
rms(prec ) = 0.10892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8226
5.1214 2.5155 2.5155 2.6520 2.1468 1.3941 1.3941 1.4615 1.4615 1.6052
0.7548 0.7548 0.7628 0.7628 0.6760 0.6760 0.6687 0.6687 0.2259 0.2259
0.5930 0.5406 0.5406 0.4209 0.4209 0.0872 0.3957 0.3399 0.1602 0.1747
0.1736 0.1891 0.2004 0.3012 0.3012 0.3097 0.2531 0.2531 0.2875 0.2259
0.2421 0.2605 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27155436
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403010.02844530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09889275
PAW double counting = 61749.94984211 -60128.62624092
entropy T*S EENTRO = 0.00270099
eigenvalues EBANDS = -2512.96429799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42899508 eV
energy without entropy = -416.43169606 energy(sigma->0) = -416.42989541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12304
total energy-change (2. order) :-0.1484899E+00 (-0.6793305E-03)
number of electron 674.0000013 magnetization 0.6839223
augmentation part 200.2385179 magnetization 0.8509433
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.065357 electrons x Angstroem
Tr[quadrupol] -14421.246137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction -3.864894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95189E-01 rms(broyden)= 0.95187E-01
rms(prec ) = 0.10048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
4.9691 3.6052 2.6602 2.4324 2.4324 1.3921 1.3921 1.3758 1.3758 1.4754
0.7452 0.7452 0.8507 0.8507 0.7596 0.7596 0.6660 0.6660 0.6623 0.2223
0.2223 0.5725 0.5558 0.4206 0.4206 0.0875 0.4076 0.4076 0.3707 0.3558
0.1596 0.1740 0.1740 0.1882 0.1970 0.3007 0.2937 0.2508 0.2508 0.2220
0.2665 0.2536 0.2536 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78725154
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403001.69858328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95798300
PAW double counting = 61750.13256653 -60128.79190986
entropy T*S EENTRO = 0.00135462
eigenvalues EBANDS = -2521.83314645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57748497 eV
energy without entropy = -416.57883959 energy(sigma->0) = -416.57793651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13379
total energy-change (2. order) :-0.1204017E-01 (-0.1623242E-02)
number of electron 674.0000013 magnetization 0.5805131
augmentation part 200.2240262 magnetization 0.5491053
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.056671 electrons x Angstroem
Tr[quadrupol] -14420.811854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -3.351265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85745E-01 rms(broyden)= 0.85740E-01
rms(prec ) = 0.92323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
4.2614 3.1746 2.3496 2.3496 1.1413 1.1413 1.3162 1.3162 1.3856 0.9854
0.9854 0.7330 0.7330 0.7814 0.7814 0.7398 0.7398 0.2127 0.2127 0.0491
0.4816 0.4816 0.5657 0.5342 0.5342 0.3682 0.1746 0.1746 0.1749 0.1781
0.2014 0.3135 0.3135 0.3082 0.2382 0.2501 0.2501 0.2754 0.2754 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30091209
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -402995.12486772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97819207
PAW double counting = 61748.50126806 -60127.14132884
entropy T*S EENTRO = 0.00072620
eigenvalues EBANDS = -2528.97142592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58952515 eV
energy without entropy = -416.59025135 energy(sigma->0) = -416.58976721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12110
total energy-change (2. order) :-0.2042535E-01 (-0.5761220E-03)
number of electron 674.0000013 magnetization 0.4877928
augmentation part 200.2233416 magnetization 0.4484317
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.069895 electrons x Angstroem
Tr[quadrupol] -14420.673211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction -4.133308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74674E-01 rms(broyden)= 0.74673E-01
rms(prec ) = 0.80886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8185
4.0262 4.0262 2.5683 2.5683 1.1966 1.1966 1.4732 1.3154 1.3154 1.0538
1.0538 0.7128 0.7128 0.7992 0.7992 0.7452 0.7452 0.1944 0.1944 0.0513
0.5756 0.5352 0.5352 0.4801 0.4801 0.4841 0.3537 0.1731 0.1731 0.1747
0.1793 0.3063 0.3063 0.3168 0.1956 0.2601 0.2601 0.2381 0.2476 0.2718
0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51881951
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -402992.81925529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93101454
PAW double counting = 61742.34144110 -60120.96745036
entropy T*S EENTRO = 0.00072283
eigenvalues EBANDS = -2530.48224175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60995050 eV
energy without entropy = -416.61067332 energy(sigma->0) = -416.61019144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11908
total energy-change (2. order) :-0.5163107E-01 (-0.5700539E-03)
number of electron 674.0000013 magnetization 0.2560910
augmentation part 200.2174524 magnetization 0.2184831
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.101438 electrons x Angstroem
Tr[quadrupol] -14420.799466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000301 eV
added-field ion interaction -5.998577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58353E-01 rms(broyden)= 0.58352E-01
rms(prec ) = 0.64903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8430
4.4324 4.0922 2.9432 2.9432 1.8192 1.1815 1.1815 1.2205 1.2205 1.0321
1.0321 0.7334 0.7334 0.7808 0.7808 0.7453 0.7453 0.6325 0.6325 0.1908
0.1908 0.0488 0.4613 0.4613 0.5431 0.4838 0.4339 0.3517 0.1734 0.1734
0.1773 0.1742 0.1932 0.3096 0.3096 0.3173 0.2727 0.2577 0.2577 0.2363
0.2472 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.65339303
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -402997.45621160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85158902
PAW double counting = 61740.18115976 -60118.80905378
entropy T*S EENTRO = 0.00081949
eigenvalues EBANDS = -2523.95027642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66158157 eV
energy without entropy = -416.66240106 energy(sigma->0) = -416.66185473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11707
total energy-change (2. order) :-0.4580454E-01 (-0.3648944E-03)
number of electron 674.0000013 magnetization 0.1008619
augmentation part 200.2133081 magnetization 0.1033311
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.134323 electrons x Angstroem
Tr[quadrupol] -14420.993254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction -7.943274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44842E-01 rms(broyden)= 0.44839E-01
rms(prec ) = 0.52085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8651
4.6188 4.6188 3.0108 3.0108 2.1669 1.1840 1.1840 1.1833 1.1833 1.1306
1.1306 0.7371 0.7371 0.7972 0.7972 0.7495 0.7495 0.1915 0.1915 0.0486
0.6389 0.6389 0.4744 0.4744 0.5509 0.5509 0.4870 0.3520 0.1740 0.1740
0.1766 0.1738 0.1912 0.3229 0.3106 0.3106 0.2226 0.2629 0.2629 0.2702
0.2702 0.2370 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.70846873
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403003.38141713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77387812
PAW double counting = 61739.89571745 -60118.52761485
entropy T*S EENTRO = 0.00072165
eigenvalues EBANDS = -2516.04413900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70738611 eV
energy without entropy = -416.70810776 energy(sigma->0) = -416.70762666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11657
total energy-change (2. order) :-0.4283310E-01 (-0.2465358E-03)
number of electron 674.0000013 magnetization 0.2010837
augmentation part 200.2073259 magnetization 0.2306436
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.163074 electrons x Angstroem
Tr[quadrupol] -14421.164574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000778 eV
added-field ion interaction -9.643469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35988E-01 rms(broyden)= 0.35985E-01
rms(prec ) = 0.43426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
5.3153 5.3153 2.9474 2.9474 2.0155 1.2043 1.2043 1.2200 1.2200 1.1837
1.1837 0.7393 0.7393 0.8180 0.8180 0.7546 0.7546 0.6229 0.6229 0.1952
0.1952 0.5955 0.5955 0.4808 0.4808 0.0449 0.5232 0.4005 0.3506 0.1813
0.1738 0.1738 0.1741 0.1724 0.2043 0.3101 0.3101 0.3067 0.2368 0.2580
0.2580 0.2524 0.2696 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.00802437
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403009.03854116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71189569
PAW double counting = 61740.46115862 -60119.09178676
entropy T*S EENTRO = 0.00076165
eigenvalues EBANDS = -2508.66873053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75021921 eV
energy without entropy = -416.75098086 energy(sigma->0) = -416.75047309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11606
total energy-change (2. order) :-0.3889888E-01 (-0.1978873E-03)
number of electron 674.0000013 magnetization 0.2571485
augmentation part 200.1992171 magnetization 0.2618590
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.186454 electrons x Angstroem
Tr[quadrupol] -14421.287228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001017 eV
added-field ion interaction -11.026064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35301E-01 rms(broyden)= 0.35300E-01
rms(prec ) = 0.43647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9343
6.5511 6.5511 2.0970 1.7439 1.7439 1.3140 1.3140 1.3236 1.2302 1.2302
0.8380 0.8380 0.8113 0.8113 0.7689 0.7689 0.6576 0.6209 0.6209 0.1860
0.1860 0.0223 0.4940 0.4940 0.4029 0.3497 0.3497 0.1717 0.1748 0.1748
0.1852 0.1982 0.3106 0.2683 0.2683 0.2850 0.2638 0.2490 0.2490 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.62518992
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403014.19168736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67230504
PAW double counting = 61741.64037760 -60120.26577402
entropy T*S EENTRO = 0.00068688
eigenvalues EBANDS = -2502.13721507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78911809 eV
energy without entropy = -416.78980497 energy(sigma->0) = -416.78934705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.4184356E-01 (-0.1749429E-03)
number of electron 674.0000013 magnetization 0.1504742
augmentation part 200.1945259 magnetization 0.1340506
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.205079 electrons x Angstroem
Tr[quadrupol] -14421.406759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001230 eV
added-field ion interaction -12.127484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37244E-01 rms(broyden)= 0.37244E-01
rms(prec ) = 0.42033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
6.9681 6.9681 2.7184 1.7435 1.7435 1.3020 1.3020 1.3060 1.1349 1.1349
0.8396 0.8396 1.0330 0.8201 0.8201 0.7687 0.1857 0.1857 0.0217 0.6875
0.6144 0.6144 0.5381 0.5381 0.4039 0.3865 0.1703 0.1750 0.1767 0.1823
0.1885 0.3452 0.2769 0.2769 0.3027 0.2934 0.2934 0.2483 0.2483 0.2526
0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.52355641
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403018.45529295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62998759
PAW double counting = 61741.23504652 -60119.85909942
entropy T*S EENTRO = 0.00072459
eigenvalues EBANDS = -2496.77288331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83096165 eV
energy without entropy = -416.83168625 energy(sigma->0) = -416.83120318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) :-0.3972402E-01 (-0.5489259E-04)
number of electron 674.0000013 magnetization 0.0278050
augmentation part 200.1941550 magnetization 0.0243202
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.219603 electrons x Angstroem
Tr[quadrupol] -14421.502556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction -13.641525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30691E-01 rms(broyden)= 0.30691E-01
rms(prec ) = 0.32810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
7.3755 7.3755 3.0564 1.8734 1.8734 1.2847 1.2847 1.3481 1.2273 1.1149
1.1149 0.8213 0.8213 0.8130 0.8130 0.6260 0.6260 0.6843 0.6647 0.6647
0.6081 0.1875 0.1875 0.0241 0.4144 0.4144 0.3534 0.1691 0.1751 0.1768
0.1797 0.1823 0.3303 0.3218 0.2851 0.2725 0.2725 0.2641 0.2641 0.2425
0.2526 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.00933499
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403021.88259834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58683702
PAW double counting = 61740.65974092 -60119.28691936
entropy T*S EENTRO = 0.00078375
eigenvalues EBANDS = -2491.82486357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87068567 eV
energy without entropy = -416.87146942 energy(sigma->0) = -416.87094692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.3508281E-01 (-0.8882827E-04)
number of electron 674.0000013 magnetization 0.0604749
augmentation part 200.1944989 magnetization 0.0742150
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.231284 electrons x Angstroem
Tr[quadrupol] -14421.522257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001565 eV
added-field ion interaction -15.747310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21068E-01 rms(broyden)= 0.21068E-01
rms(prec ) = 0.23047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
7.8184 7.8184 3.2151 1.9523 1.9523 1.6793 1.2811 1.2811 1.1341 1.1341
1.1724 0.7947 0.7947 0.8296 0.8296 0.7881 0.6821 0.6034 0.6034 0.6251
0.6251 0.2008 0.2008 0.5603 0.0289 0.4199 0.3957 0.1685 0.1741 0.1776
0.1776 0.1810 0.3420 0.2671 0.2671 0.3158 0.3086 0.2870 0.2517 0.2517
0.2447 0.2634 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.90339600
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403024.21871494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54890299
PAW double counting = 61740.09219397 -60118.71941858
entropy T*S EENTRO = 0.00086597
eigenvalues EBANDS = -2487.37999280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90576848 eV
energy without entropy = -416.90663444 energy(sigma->0) = -416.90605713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11516
total energy-change (2. order) :-0.3257559E-01 (-0.6796143E-04)
number of electron 674.0000013 magnetization -0.0473930
augmentation part 200.1941349 magnetization -0.0486742
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.238513 electrons x Angstroem
Tr[quadrupol] -14421.283547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001664 eV
added-field ion interaction -21.220862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17031E-01 rms(broyden)= 0.17031E-01
rms(prec ) = 0.19378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
9.2378 6.7921 3.2698 2.0758 2.0758 1.6850 1.2989 1.2989 1.1742 1.1742
1.1989 0.7855 0.7855 0.8172 0.8172 0.7770 0.7770 0.7863 0.6742 0.5812
0.5812 0.2065 0.2065 0.5562 0.0312 0.4253 0.4253 0.3528 0.3528 0.1685
0.1737 0.1775 0.1775 0.1804 0.3084 0.2751 0.2751 0.2837 0.2837 0.2479
0.2479 0.2449 0.2553 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.42974457
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403024.97319313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52026036
PAW double counting = 61740.07645112 -60118.70058642
entropy T*S EENTRO = 0.00083007
eigenvalues EBANDS = -2481.15884957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93834407 eV
energy without entropy = -416.93917413 energy(sigma->0) = -416.93862076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.1832416E-01 (-0.5148036E-04)
number of electron 674.0000013 magnetization -0.0311030
augmentation part 200.1949609 magnetization -0.0151224
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.249112 electrons x Angstroem
Tr[quadrupol] -14421.238215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001815 eV
added-field ion interaction -24.393677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13396E-01 rms(broyden)= 0.13395E-01
rms(prec ) = 0.15951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9064
8.4716 2.8405 2.0831 2.0831 2.0486 1.0864 1.0864 1.3123 1.3123 1.2116
0.9975 0.7782 0.7782 0.8260 0.8260 0.7392 0.7392 0.7390 0.5923 0.5923
0.0416 0.1973 0.1973 0.4626 0.3999 0.3624 0.1676 0.1718 0.1774 0.1839
0.3396 0.3126 0.3002 0.2444 0.2567 0.2567 0.2855 0.2679 0.2770 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.25677835
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403026.90366630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49473080
PAW double counting = 61739.54624723 -60118.17236233
entropy T*S EENTRO = 0.00090731
eigenvalues EBANDS = -2476.04630222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95666823 eV
energy without entropy = -416.95757554 energy(sigma->0) = -416.95697067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9740
total energy-change (2. order) :-0.3623301E-02 (-0.1186416E-04)
number of electron 674.0000013 magnetization -0.0322056
augmentation part 200.1926902 magnetization -0.0189293
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.258745 electrons x Angstroem
Tr[quadrupol] -14421.232602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001959 eV
added-field ion interaction -26.108999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13659E-01 rms(broyden)= 0.13658E-01
rms(prec ) = 0.16406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9313
9.2191 3.1311 2.2019 2.2019 2.0010 1.0902 1.0902 1.3154 1.3154 1.2583
0.9181 0.9181 0.8875 0.8875 0.6724 0.6724 0.7618 0.7618 0.5942 0.5942
0.5281 0.5281 0.0363 0.2075 0.2075 0.3993 0.3612 0.1682 0.1852 0.1770
0.1742 0.3262 0.2086 0.3101 0.2959 0.2837 0.2770 0.2598 0.2598 0.2438
0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.54131295
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403028.76523575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48952421
PAW double counting = 61739.35977279 -60117.98217536
entropy T*S EENTRO = 0.00079779
eigenvalues EBANDS = -2472.47128708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96029153 eV
energy without entropy = -416.96108932 energy(sigma->0) = -416.96055746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9524
total energy-change (2. order) :-0.4299535E-02 (-0.1092969E-04)
number of electron 674.0000013 magnetization -0.0268571
augmentation part 200.1915478 magnetization -0.0154855
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.265027 electrons x Angstroem
Tr[quadrupol] -14421.354534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002055 eV
added-field ion interaction -25.161367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11659E-01 rms(broyden)= 0.11659E-01
rms(prec ) = 0.13664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
9.5749 3.3497 2.4885 2.4885 1.9841 1.0918 1.0918 1.2693 1.2693 1.2533
1.0449 1.0449 0.8645 0.8645 0.6609 0.6609 0.7749 0.7749 0.5997 0.5997
0.6076 0.0360 0.5360 0.2156 0.2156 0.4017 0.1683 0.1711 0.1773 0.1863
0.1863 0.3583 0.3268 0.2438 0.2493 0.2607 0.2607 0.3079 0.3079 0.2922
0.2922 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.48884884
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403030.41210216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48328161
PAW double counting = 61738.92271772 -60117.54403705
entropy T*S EENTRO = 0.00083547
eigenvalues EBANDS = -2471.77113440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96459107 eV
energy without entropy = -416.96542653 energy(sigma->0) = -416.96486955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8482
total energy-change (2. order) :-0.1232553E-02 (-0.7338694E-05)
number of electron 674.0000013 magnetization -0.0328090
augmentation part 200.1902674 magnetization -0.0230080
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.271313 electrons x Angstroem
Tr[quadrupol] -14421.434495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002153 eV
added-field ion interaction -24.948688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11118E-01 rms(broyden)= 0.11118E-01
rms(prec ) = 0.12944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9481
9.6292 3.4103 2.6583 2.6583 1.9893 1.0929 1.0929 1.2603 1.2603 1.2911
1.0909 1.0909 0.8780 0.8780 0.6611 0.6611 0.7525 0.7525 0.7135 0.6082
0.6082 0.0352 0.5160 0.2151 0.2151 0.4083 0.3669 0.1682 0.1725 0.1725
0.1864 0.1864 0.3315 0.3268 0.3157 0.3025 0.2263 0.2919 0.2600 0.2600
0.2449 0.2506 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.70142962
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403031.95925763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48038026
PAW double counting = 61738.51503234 -60117.13539470
entropy T*S EENTRO = 0.00082640
eigenvalues EBANDS = -2470.43583883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96582362 eV
energy without entropy = -416.96665002 energy(sigma->0) = -416.96609909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7665
total energy-change (2. order) :-0.1576059E-03 (-0.3595487E-05)
number of electron 674.0000013 magnetization -0.0343297
augmentation part 200.1893685 magnetization -0.0234733
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.276628 electrons x Angstroem
Tr[quadrupol] -14421.474319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002239 eV
added-field ion interaction -25.437432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10082E-01 rms(broyden)= 0.10082E-01
rms(prec ) = 0.11819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
9.8395 3.4718 2.8057 2.8057 2.0085 1.1009 1.1009 1.2863 1.2863 1.3380
1.0325 0.9541 0.9541 0.6929 0.6929 0.8731 0.7910 0.7910 0.6890 0.6513
0.6140 0.0343 0.5184 0.1740 0.1740 0.3863 0.3863 0.4098 0.3631 0.1648
0.1682 0.1761 0.1761 0.1837 0.3283 0.3111 0.3034 0.2881 0.2762 0.2598
0.2598 0.2416 0.2492 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.21260001
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403033.36671753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47917498
PAW double counting = 61738.31574022 -60116.93570768
entropy T*S EENTRO = 0.00083195
eigenvalues EBANDS = -2468.53890210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96598122 eV
energy without entropy = -416.96681317 energy(sigma->0) = -416.96625854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6926
total energy-change (2. order) : 0.5817909E-04 (-0.2102287E-05)
number of electron 674.0000013 magnetization -0.0245607
augmentation part 200.1885976 magnetization -0.0136413
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.280356 electrons x Angstroem
Tr[quadrupol] -14421.503600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002299 eV
added-field ion interaction -25.780233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92946E-02 rms(broyden)= 0.92944E-02
rms(prec ) = 0.10871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9056
9.2406 3.3963 2.2575 1.6260 1.6260 0.9971 0.9971 1.2507 1.1919 1.1919
0.9841 0.9841 0.8067 0.8067 0.7332 0.0352 0.5881 0.5881 0.6288 0.6160
0.5359 0.5359 0.3848 0.1816 0.1816 0.1812 0.1673 0.1666 0.1734 0.2391
0.2841 0.2841 0.2530 0.2618 0.2726 0.2726 0.3414 0.3375 0.3125 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.86973830
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403034.40163763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47852117
PAW double counting = 61738.18054533 -60116.80022187
entropy T*S EENTRO = 0.00083112
eigenvalues EBANDS = -2467.16069839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96592305 eV
energy without entropy = -416.96675417 energy(sigma->0) = -416.96620009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9033
total energy-change (2. order) : 0.1307587E-02 (-0.1480721E-04)
number of electron 674.0000013 magnetization -0.0204680
augmentation part 200.1865817 magnetization -0.0120983
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.290282 electrons x Angstroem
Tr[quadrupol] -14421.684642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002465 eV
added-field ion interaction -24.960809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95206E-02 rms(broyden)= 0.95203E-02
rms(prec ) = 0.10329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8994
9.3172 3.4096 2.3013 1.6275 1.6275 0.9730 0.9730 1.2502 1.1996 1.1996
0.9946 0.9946 0.8136 0.8136 0.7200 0.6079 0.6079 0.0376 0.6463 0.6130
0.5441 0.5441 0.3103 0.3103 0.3817 0.1668 0.1674 0.1740 0.1734 0.1925
0.3424 0.3424 0.3371 0.3102 0.2709 0.2709 0.2752 0.2752 0.2606 0.2552
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.68899652
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403037.56150469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48015448
PAW double counting = 61737.51531091 -60116.13408031
entropy T*S EENTRO = 0.00082506
eigenvalues EBANDS = -2464.82131633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96461546 eV
energy without entropy = -416.96544051 energy(sigma->0) = -416.96489048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6658
total energy-change (2. order) : 0.4467540E-04 (-0.1081164E-05)
number of electron 674.0000013 magnetization -0.0184414
augmentation part 200.1862315 magnetization -0.0111537
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.292339 electrons x Angstroem
Tr[quadrupol] -14421.749479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002500 eV
added-field ion interaction -24.265407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89248E-02 rms(broyden)= 0.89247E-02
rms(prec ) = 0.97044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
9.5185 3.4143 2.3553 1.6221 1.6221 0.9210 0.9210 1.2654 1.2095 1.2095
1.0130 1.0130 0.7952 0.7952 0.6858 0.6858 0.7143 0.4038 0.4038 0.0393
0.6451 0.5796 0.5414 0.5414 0.1734 0.1734 0.1667 0.1674 0.1914 0.3776
0.3427 0.3427 0.3369 0.3115 0.2914 0.2440 0.2589 0.2589 0.2552 0.2837
0.2714 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.38436322
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403038.24434678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48001977
PAW double counting = 61737.28135004 -60115.89972622
entropy T*S EENTRO = 0.00083897
eigenvalues EBANDS = -2464.83406871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96457078 eV
energy without entropy = -416.96540976 energy(sigma->0) = -416.96485044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6951
total energy-change (2. order) :-0.2674926E-03 (-0.2049093E-05)
number of electron 674.0000013 magnetization -0.0146081
augmentation part 200.1855504 magnetization -0.0080087
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.296069 electrons x Angstroem
Tr[quadrupol] -14421.776249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002564 eV
added-field ion interaction -24.575051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82095E-02 rms(broyden)= 0.82093E-02
rms(prec ) = 0.90349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
9.5354 3.7960 2.4398 1.6461 1.6461 0.8783 0.8783 1.3067 1.1818 1.1818
1.0223 1.0223 0.7730 0.7730 0.8870 0.8422 0.7037 0.5116 0.5116 0.6480
0.0046 0.5723 0.5554 0.4333 0.3906 0.3906 0.1656 0.1679 0.1734 0.1734
0.1941 0.3488 0.3394 0.3394 0.3115 0.2296 0.2518 0.2558 0.2558 0.2826
0.2702 0.2702 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.07465501
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403039.17506734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47874118
PAW double counting = 61737.10205673 -60115.72038871
entropy T*S EENTRO = 0.00082470
eigenvalues EBANDS = -2463.59265878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96483828 eV
energy without entropy = -416.96566298 energy(sigma->0) = -416.96511318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6947
total energy-change (2. order) : 0.1351438E-03 (-0.2454664E-05)
number of electron 674.0000013 magnetization -0.0142666
augmentation part 200.1846890 magnetization -0.0091115
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.300975 electrons x Angstroem
Tr[quadrupol] -14421.813572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002650 eV
added-field ion interaction -24.982266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72829E-02 rms(broyden)= 0.72827E-02
rms(prec ) = 0.81367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
9.6233 4.0611 2.5195 1.7848 1.7848 0.9175 0.9175 1.3877 1.1469 1.1469
1.0567 1.0567 1.0490 0.8059 0.8059 0.7874 0.7239 0.0045 0.5199 0.5199
0.6368 0.5864 0.5410 0.4175 0.4175 0.3912 0.3912 0.1655 0.1675 0.1736
0.1736 0.1998 0.1917 0.3485 0.3406 0.3352 0.3113 0.2455 0.2666 0.2666
0.2756 0.2719 0.2671 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.66735444
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403040.43506115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47798441
PAW double counting = 61736.80293099 -60115.42096495
entropy T*S EENTRO = 0.00081604
eigenvalues EBANDS = -2461.92476183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96470313 eV
energy without entropy = -416.96551917 energy(sigma->0) = -416.96497514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7594
total energy-change (2. order) : 0.1087361E-03 (-0.4148295E-05)
number of electron 674.0000013 magnetization -0.0125422
augmentation part 200.1835837 magnetization -0.0082192
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.307256 electrons x Angstroem
Tr[quadrupol] -14421.868634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002762 eV
added-field ion interaction -25.503648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57025E-02 rms(broyden)= 0.57021E-02
rms(prec ) = 0.63493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9255
9.1148 4.0540 2.4655 1.8148 1.3660 1.3660 1.2773 1.0822 1.0822 0.9024
0.9024 0.9980 0.9980 0.7792 0.7134 0.6253 0.5444 0.5444 0.5432 0.5432
0.0523 0.3880 0.3880 0.3861 0.1654 0.1675 0.1782 0.1782 0.2022 0.3542
0.3425 0.3193 0.2661 0.2661 0.2455 0.2596 0.2738 0.2738 0.2984 0.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.14586147
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403042.17914743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47691388
PAW double counting = 61736.43542284 -60115.05333519
entropy T*S EENTRO = 0.00081062
eigenvalues EBANDS = -2459.65811952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96459440 eV
energy without entropy = -416.96540502 energy(sigma->0) = -416.96486460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7826
total energy-change (2. order) :-0.1471849E-03 (-0.5019275E-05)
number of electron 674.0000013 magnetization -0.0076799
augmentation part 200.1824102 magnetization -0.0043528
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.312491 electrons x Angstroem
Tr[quadrupol] -14422.499973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002857 eV
added-field ion interaction -14.749898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37786E-02 rms(broyden)= 0.37779E-02
rms(prec ) = 0.41818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9338
9.5081 4.0677 2.5873 1.8172 1.4362 1.4362 1.2756 1.1327 1.1327 0.9044
0.9044 0.9765 0.9765 0.7926 0.7222 0.6365 0.6365 0.6230 0.5902 0.0576
0.4632 0.3874 0.3874 0.4272 0.3879 0.1653 0.1677 0.1771 0.1816 0.1816
0.3509 0.3272 0.2678 0.2678 0.2460 0.3063 0.2967 0.2596 0.2733 0.2733
0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.89951590
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403044.04338225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47536651
PAW double counting = 61736.02344957 -60114.64114022
entropy T*S EENTRO = 0.00081969
eigenvalues EBANDS = -2468.54636970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96474158 eV
energy without entropy = -416.96556127 energy(sigma->0) = -416.96501481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6769
total energy-change (2. order) :-0.5024736E-03 (-0.1031238E-05)
number of electron 674.0000013 magnetization -0.0028414
augmentation part 200.1820937 magnetization -0.0003723
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.314332 electrons x Angstroem
Tr[quadrupol] -14422.752191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002891 eV
added-field ion interaction -10.147580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33484E-02 rms(broyden)= 0.33481E-02
rms(prec ) = 0.36236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
9.8919 4.1434 2.7971 1.8510 1.5374 1.3106 1.3106 1.2868 0.9010 0.9010
1.0640 1.0370 0.9465 0.9465 0.7299 0.7299 0.6606 0.6171 0.6171 0.0620
0.4703 0.4703 0.3943 0.3943 0.3932 0.1638 0.1671 0.1717 0.1774 0.1856
0.3550 0.2645 0.2645 0.2468 0.2468 0.3097 0.3097 0.3104 0.2616 0.2778
0.2778 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.50180063
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403044.33792952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47424092
PAW double counting = 61735.92220933 -60114.53959247
entropy T*S EENTRO = 0.00082391
eigenvalues EBANDS = -2472.85379577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96524405 eV
energy without entropy = -416.96606796 energy(sigma->0) = -416.96551869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5897
total energy-change (2. order) :-0.3353990E-03 (-0.5183614E-06)
number of electron 674.0000013 magnetization -0.0005823
augmentation part 200.1820284 magnetization 0.0009368
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.315182 electrons x Angstroem
Tr[quadrupol] -14422.801724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002906 eV
added-field ion interaction -9.234642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33833E-02 rms(broyden)= 0.33831E-02
rms(prec ) = 0.37741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
9.9300 4.6005 2.8556 2.0429 1.5595 1.3851 1.3851 1.2978 0.8967 0.8967
1.1038 1.0590 1.0140 1.0140 0.5945 0.5945 0.7391 0.7391 0.0386 0.6535
0.5635 0.5635 0.4025 0.4025 0.3594 0.3594 0.1646 0.1674 0.1720 0.1757
0.1951 0.1885 0.3509 0.3509 0.2674 0.2674 0.3112 0.3004 0.2890 0.2890
0.2670 0.2595 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.41472293
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403044.32845514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47351538
PAW double counting = 61735.84030871 -60114.45738631
entropy T*S EENTRO = 0.00082141
eigenvalues EBANDS = -2473.77610536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96557945 eV
energy without entropy = -416.96640087 energy(sigma->0) = -416.96585326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6164
total energy-change (2. order) :-0.3882186E-04 (-0.7844952E-06)
number of electron 674.0000013 magnetization 0.0000452
augmentation part 200.1816162 magnetization 0.0007522
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.318375 electrons x Angstroem
Tr[quadrupol] -14422.780060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002965 eV
added-field ion interaction -10.278113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31301E-02 rms(broyden)= 0.31299E-02
rms(prec ) = 0.37468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9734
10.1118 4.9555 2.9903 2.0839 1.5075 1.5075 1.5211 1.3092 0.8870 0.8870
1.1322 1.0459 1.0174 1.0174 0.6315 0.6315 0.8115 0.7573 0.6640 0.0291
0.5651 0.5651 0.4016 0.4016 0.4168 0.4168 0.1648 0.1673 0.1726 0.1792
0.1792 0.3653 0.3653 0.1872 0.2638 0.2638 0.3090 0.3090 0.3099 0.2916
0.2467 0.2687 0.2612 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.37119268
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403044.88572919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47272233
PAW double counting = 61735.66200080 -60114.27868877
entropy T*S EENTRO = 0.00081014
eigenvalues EBANDS = -2472.17492518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96561828 eV
energy without entropy = -416.96642841 energy(sigma->0) = -416.96588832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5697
total energy-change (2. order) :-0.3443783E-05 (-0.6863559E-06)
number of electron 674.0000013 magnetization 0.0000452
augmentation part 200.1816162 magnetization 0.0007522
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.320867 electrons x Angstroem
Tr[quadrupol] -14422.660167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003012 eV
added-field ion interaction -13.230585 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.41867358
Ewald energy TEWEN = 353078.91636561
-Hartree energ DENC = -403045.45678182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47216655
PAW double counting = 61735.50952120 -60114.12600216
entropy T*S EENTRO = 0.00081200
eigenvalues EBANDS = -2468.65100999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96562172 eV
energy without entropy = -416.96643372 energy(sigma->0) = -416.96589239
--------------------------------------------------------------------------------------------------------
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 -73.7322 2 -73.7251 3 -73.7364 4 -73.7223 5 -73.7323
6 -73.7185 7 -73.7304 8 -73.7232 9 -73.7296 10 -73.7273
11 -73.7317 12 -73.7302 13 -73.7250 14 -73.7213 15 -73.7296
16 -73.7238 17 -74.2524 18 -74.2489 19 -74.2503 20 -74.2438
21 -74.2410 22 -74.2466 23 -74.2393 24 -74.2511 25 -74.2509
26 -74.2489 27 -74.2414 28 -74.2474 29 -74.2511 30 -74.2567
31 -74.2390 32 -74.2628 33 -74.2913 34 -74.2429 35 -74.2809
36 -74.2591 37 -74.2397 38 -74.2503 39 -74.2451 40 -74.2546
41 -74.2471 42 -74.2528 43 -74.2482 44 -74.2413 45 -74.2320
46 -74.2511 47 -74.2702 48 -74.2405 49 -73.9202 50 -73.7074
51 -73.7898 52 -73.7123 53 -73.7566 54 -73.7437 55 -73.7462
56 -73.7581 57 -73.7265 58 -73.7405 59 -73.7508 60 -73.7323
61 -73.7729 62 -73.7115 63 -73.7579 64 -73.7626 65 -40.6450
66 -40.1707 67 -39.8422 68 -40.0216 69 -77.4972 70 -76.3539
71 -77.0727 72 -76.8481 73 -95.1797
E-fermi : -0.0815 XC(G=0): -5.1278 alpha+bet : -5.4034
Fermi energy: -0.0815033262
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7614 1.00000
2 -21.6981 1.00000
3 -21.3552 1.00000
4 -20.8460 1.00000
5 -10.8861 1.00000
6 -9.6858 1.00000
7 -9.3752 1.00000
8 -8.8689 1.00000
9 -8.3276 1.00000
10 -7.8627 1.00000
11 -7.8498 1.00000
12 -7.8454 1.00000
13 -7.8401 1.00000
14 -7.8388 1.00000
15 -7.8371 1.00000
16 -7.5589 1.00000
17 -7.2143 1.00000
18 -7.1579 1.00000
19 -7.0686 1.00000
20 -6.9682 1.00000
21 -6.9205 1.00000
22 -6.9167 1.00000
23 -6.9116 1.00000
24 -6.7935 1.00000
25 -6.7722 1.00000
26 -6.7708 1.00000
27 -6.7687 1.00000
28 -6.7622 1.00000
29 -6.7599 1.00000
30 -6.7518 1.00000
31 -6.7501 1.00000
32 -6.7469 1.00000
33 -6.6425 1.00000
34 -6.3093 1.00000
35 -6.3085 1.00000
36 -6.3053 1.00000
37 -6.0209 1.00000
38 -6.0173 1.00000
39 -6.0094 1.00000
40 -6.0087 1.00000
41 -6.0061 1.00000
42 -6.0046 1.00000
43 -6.0014 1.00000
44 -5.9989 1.00000
45 -5.9976 1.00000
46 -5.9968 1.00000
47 -5.9959 1.00000
48 -5.9925 1.00000
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spin component 2
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band No. band energies occupation
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335 -0.2459 1.00002
336 -0.2430 1.00002
337 -0.2358 1.00006
338 -0.2333 1.00008
339 -0.2182 1.00038
340 -0.2099 1.00085
341 -0.2010 1.00187
342 -0.1929 1.00358
343 -0.1261 1.00997
344 0.0302 -0.00351
345 0.0338 -0.00263
346 0.0374 -0.00197
347 0.0408 -0.00146
348 0.0452 -0.00100
349 0.0608 -0.00022
350 0.0839 -0.00002
351 0.0887 -0.00001
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376 1.7196 0.00000
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379 2.6792 0.00000
380 2.7270 0.00000
381 2.7994 0.00000
382 2.8490 0.00000
383 2.9269 0.00000
384 3.2179 0.00000
385 3.2212 0.00000
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390 3.8510 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.640 -0.000 0.000 -0.012 0.000 -6.738 -0.000 0.000
-0.000 -6.522 0.000 0.000 -0.011 -0.000 -6.624 0.000
0.000 0.000 -6.514 0.000 0.001 0.000 0.000 -6.616
-0.012 0.000 0.000 -6.524 0.000 -0.011 0.000 0.000
0.000 -0.011 0.001 0.000 -6.640 0.000 -0.011 0.001
-6.738 -0.000 0.000 -0.011 0.000 -6.821 -0.000 0.000
-0.000 -6.624 0.000 0.000 -0.011 -0.000 -6.709 0.000
0.000 0.000 -6.616 0.000 0.001 0.000 0.000 -6.702
-0.011 0.000 0.000 -6.625 0.000 -0.011 0.000 0.000
0.000 -0.011 0.001 0.000 -6.739 0.000 -0.011 0.000
0.000 -0.000 -0.036 0.000 0.000 0.000 -0.000 -0.036
0.000 -0.000 -0.053 0.000 0.000 0.000 -0.000 -0.053
-0.000 -0.002 0.000 0.000 0.001 -0.000 -0.001 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 0.000 -0.002 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, 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) -37.72638
E6 (eV) : -19.9486
E8 (eV) : -17.7778
% 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 388755.77079387908.53380************ -387.97671 -5.18035 134.80670
Hartree398998.49600398330.12027************ -237.82354 -1.73924 139.25964
E(xc) -2990.37330 -2990.97986 -3010.17957 -0.54656 0.03101 -0.04514
Local ************************805668.94629 602.93546 13.99813 -269.28183
n-local 308.24861 307.72855 243.40463 -0.43182 -0.57944 -1.13485
augment 3335.55713 3336.40223 3451.81220 0.87081 -0.87696 -0.58308
Kinetic 9845.11446 9851.71842 10186.21725 23.04619 -6.46403 -3.91264
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68967 -39.62266 -26.69060 0.02253 0.00779 -0.02763
-------------------------------------------------------------------------------------
Total -66.37601 -68.61160 3.63410 0.09637 -0.80309 -0.91883
in kB -34.38656 -35.54472 1.88267 0.04992 -0.41605 -0.47600
external pressure = -22.68 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.340E+02 -.310E+02 -.262E+04 0.339E+02 0.309E+02 0.262E+04 0.139E+00 0.622E-01 0.942E+00 -.268E-02 -.307E-02 0.920E-03
-.593E+02 0.746E+02 -.293E+03 0.634E+02 -.794E+02 0.293E+03 -.478E+01 0.558E+01 -.458E+00 -.741E-03 0.885E-03 0.107E-01
-.552E+02 -.737E+02 -.291E+03 0.579E+02 0.777E+02 0.291E+03 -.372E+01 -.522E+01 0.757E+00 -.637E-03 -.161E-02 0.883E-02
-.374E+02 0.250E+02 -.313E+03 0.451E+02 -.274E+02 0.315E+03 -.763E+01 0.250E+01 -.146E+01 0.283E-02 -.397E-03 0.848E-02
0.219E+02 -.935E+02 -.319E+03 -.223E+02 0.101E+03 0.320E+03 0.287E+00 -.799E+01 -.110E+01 0.158E-02 -.642E-03 0.640E-02
-.257E+01 0.966E+01 -.174E+04 -.343E+02 -.820E+01 0.174E+04 0.385E+02 -.160E+01 -.320E+01 0.147E-02 -.369E-02 0.664E-01
0.179E+03 0.159E+02 -.185E+04 -.213E+03 -.420E+02 0.184E+04 0.341E+02 0.260E+02 0.757E+01 0.111E-01 -.158E-02 0.415E-01
-.321E+03 0.510E+02 -.156E+04 0.370E+03 -.526E+02 0.155E+04 -.485E+02 0.191E+01 0.114E+02 -.436E-01 0.131E-02 0.441E-01
0.158E+03 -.224E+03 -.159E+04 -.186E+03 0.262E+03 0.159E+04 0.291E+02 -.385E+02 0.120E+01 0.270E-01 -.367E-01 0.332E-01
0.754E+02 0.215E+03 -.164E+04 -.793E+02 -.222E+03 0.164E+04 0.246E+01 0.827E+01 -.268E+01 0.389E-02 0.702E-02 0.354E-01
-----------------------------------------------------------------------------------------------
-.404E+02 0.823E+01 -.886E+01 0.171E-12 -.142E-12 0.184E-10 0.404E+02 -.819E+01 0.123E+02 0.259E-02 -.354E-01 -.345E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01665 6.37245 0.01926 -0.002480 -0.000393 0.004802
9.63155 8.77099 0.01476 -0.001609 0.004613 -0.006109
8.24691 6.37236 0.02168 0.002673 0.005337 0.004122
6.86025 8.77232 0.01711 -0.002581 0.000976 0.004317
12.40420 3.96958 0.02142 0.000184 0.000409 0.002656
11.01843 1.57035 0.02105 0.004133 -0.002226 0.021402
9.63233 3.97112 0.01817 0.002310 0.001448 0.012312
2.70252 1.57247 0.01985 0.009383 0.004010 0.007005
15.17542 8.77250 0.02147 -0.001953 0.001092 -0.001119
13.78806 6.37192 0.02007 -0.006648 -0.000241 -0.005133
12.40291 8.77135 0.01845 -0.000728 -0.001485 0.000234
5.47477 6.37202 0.02179 -0.000685 0.005740 -0.007186
8.24655 1.56938 0.02015 0.000662 -0.003807 0.013957
6.86073 3.97065 0.02123 0.000965 -0.002324 -0.011728
5.47371 1.56990 0.02180 -0.007230 -0.002954 0.011246
4.08780 3.97034 0.02046 -0.003679 -0.003979 0.010074
12.40291 7.16819 2.31514 -0.004627 0.000069 -0.019902
11.01876 4.76856 2.31417 -0.006777 0.001713 -0.011175
9.63223 7.16984 2.31933 0.006362 0.000018 -0.023946
13.79287 4.76757 2.32018 -0.007306 -0.002670 -0.029149
11.01698 9.56970 2.31506 0.005944 -0.002708 -0.015653
4.09208 2.37319 2.32528 0.020466 -0.001982 0.016300
8.24807 9.57227 2.30999 0.008340 -0.002334 -0.014024
12.41288 2.37303 2.32487 0.000601 -0.011779 -0.023625
8.24491 4.76940 2.31703 0.017765 -0.016230 -0.032822
6.86126 7.16831 2.31731 0.008750 0.004076 -0.047110
5.47387 4.76828 2.31747 0.012402 -0.007243 -0.051472
15.17508 7.16562 2.31474 -0.007890 0.008220 -0.042403
9.63293 2.36946 2.31696 0.000037 -0.001446 -0.014654
13.78880 9.57072 2.31763 -0.006219 0.002693 -0.014199
6.85658 2.37102 2.31808 0.015016 -0.006341 -0.017208
16.56273 9.56836 2.31788 -0.000565 0.018745 -0.024015
5.47702 3.16696 4.58361 0.022409 0.011436 -0.002856
4.08866 5.56628 4.56797 0.000255 -0.000663 -0.054241
2.71417 3.16717 4.59580 -0.006912 -0.002691 -0.026627
12.39880 5.56128 4.56885 -0.004685 0.001033 -0.023098
6.86334 0.76640 4.57658 -0.017163 -0.004436 -0.010339
11.01847 7.96512 4.57179 0.004292 0.004146 -0.018178
4.08850 0.76110 4.57239 -0.002269 0.000597 -0.007024
13.79074 7.97044 4.56618 0.003313 0.009425 -0.026685
9.63059 5.56029 4.57848 0.018642 0.002238 -0.043982
8.25061 3.15851 4.56951 0.016352 -0.016826 -0.050447
6.86826 5.56503 4.56758 0.010436 0.035570 -0.102531
11.02014 3.16154 4.57183 0.026574 -0.018910 -0.041772
8.24505 7.96641 4.57093 -0.000684 0.033988 -0.051922
1.31685 0.76591 4.57112 0.020169 0.008141 0.000983
5.47447 7.97117 4.56692 -0.001746 0.046581 -0.070323
9.63205 0.76696 4.57684 0.019689 0.001542 -0.021799
6.86640 3.94770 6.82649 -0.027695 0.064616 -0.025448
5.47257 1.54376 6.86888 -0.027622 -0.026768 0.054551
4.07528 3.97233 6.87913 -0.056736 0.029403 0.044989
8.25146 1.55207 6.88868 0.003760 -0.023845 -0.032891
5.48836 6.38837 6.82070 -0.028874 0.062280 -0.061772
15.17236 8.76530 6.87150 0.010863 0.007162 0.034796
13.77106 6.37358 6.84010 0.000605 0.023001 0.020157
12.40185 8.76115 6.86756 -0.005679 0.000957 0.043302
2.70012 1.54789 6.86996 0.005929 0.022216 0.053925
12.39310 3.95792 6.87054 0.015825 0.013962 0.043798
11.01759 1.55622 6.86948 0.017092 0.001637 0.048473
9.64761 3.95502 6.87299 0.069929 0.008505 -0.079023
9.63143 8.75396 6.86817 0.016648 0.042550 0.042237
8.26426 6.37098 6.88022 0.072208 0.106155 -0.112140
6.86677 8.76231 6.86845 -0.001940 0.036658 0.036126
11.01254 6.35673 6.87074 0.031356 0.023095 0.042666
8.01986 3.69774 9.25732 -0.661457 0.821311 -0.442805
7.96758 5.28191 9.06670 -1.044644 -1.165240 -0.016471
5.52614 4.64599 9.41098 0.091539 0.075532 -0.047972
4.59575 5.89344 9.36528 -0.093669 -0.197574 -0.090146
7.35133 4.45323 9.19280 1.620916 -0.142733 -0.547431
4.60266 4.92075 9.23265 -0.317105 -0.061637 0.356133
8.80431 4.04460 11.28387 0.748744 0.297437 0.327079
6.57896 5.25116 11.59225 0.853150 -0.533136 0.533397
7.40624 4.04044 11.63605 -1.456833 0.414269 0.629516
-----------------------------------------------------------------------------------
total drift: -0.000155 0.001415 -0.004814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6920047190 eV
energy without entropy= -454.6928167187 energy(sigma->0) = -454.69227539
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.791
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.201 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.790
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.790
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.202 7.791
11 0.375 0.214 7.202 7.790
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.202 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 7.790
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.197 7.835
20 0.365 0.273 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.835
24 0.365 0.273 7.196 7.834
25 0.366 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 7.201 7.841
35 0.366 0.275 7.192 7.833
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.199 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 7.840
43 0.367 0.276 7.200 7.843
44 0.366 0.274 7.200 7.839
45 0.365 0.272 7.202 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.197 7.839
48 0.366 0.273 7.199 7.839
49 0.363 0.229 7.206 7.798
50 0.374 0.213 7.209 7.797
51 0.356 0.214 7.205 7.775
52 0.375 0.215 7.208 7.798
53 0.374 0.218 7.221 7.813
54 0.376 0.216 7.203 7.795
55 0.377 0.216 7.210 7.803
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.205 7.794
58 0.375 0.215 7.204 7.795
59 0.376 0.216 7.201 7.794
60 0.377 0.218 7.213 7.808
61 0.377 0.218 7.199 7.794
62 0.380 0.219 7.218 7.816
63 0.376 0.217 7.201 7.795
64 0.377 0.218 7.201 7.795
65 1.122 0.594 0.331 2.046
66 1.079 0.555 0.302 1.935
67 1.170 0.674 0.355 2.199
68 1.167 0.621 0.347 2.135
69 0.149 0.634 0.000 0.784
70 0.147 0.639 0.000 0.787
71 0.155 0.625 0.000 0.780
72 0.155 0.621 0.000 0.776
73 0.522 0.693 0.112 1.326
--------------------------------------------------
tot 29.36 21.30 462.31 512.96
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): 8735.907
User time (sec): 7060.608
System time (sec): 1675.299
Elapsed time (sec): 8743.448
Maximum memory used (kb): 218176.
Average memory used (kb): N/A
Minor page faults: 254170
Major page faults: 0
Voluntary context switches: 4360