./iterations/neb0_image02_iter3_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 2024.09.16 14:44:47
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 0.663 0.664 0.001- 11 2.77 3 2.77 2 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.413 0.914 0.001- 4 2.77 3 2.77 1 2.77 11 2.77 8 2.77 15 2.77 23 2.77 21 2.77
19 2.77
3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 19 2.77 25 2.77
26 2.77
4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.77
26 2.77
5 0.913 0.414 0.001- 6 2.77 7 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.913 0.164 0.001- 9 2.77 5 2.77 8 2.77 13 2.77 4 2.77 7 2.77 29 2.77 32 2.77
24 2.77
7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.77 29 2.77
25 2.77
8 0.163 0.164 0.001- 4 2.77 6 2.77 5 2.77 2 2.77 16 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.77 30 2.77
28 2.77
10 0.913 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.77 28 2.77
20 2.77
11 0.663 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 30 2.77 21 2.77
17 2.77
12 0.163 0.664 0.001- 10 2.77 16 2.77 9 2.77 3 2.77 14 2.77 4 2.77 26 2.77 28 2.77
27 2.77
13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.77 30 2.77
31 2.77
14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 16 2.77 25 2.77 31 2.77
27 2.77
15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 31 2.77 21 2.77
22 2.77
16 0.163 0.414 0.001- 12 2.77 15 2.77 5 2.77 8 2.77 10 2.77 14 2.77 22 2.77 20 2.77
27 2.77
17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 20 2.77 21 2.77
30 2.77 1 2.77 10 2.77 11 2.77
18 0.746 0.497 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77
20 2.77 5 2.77 7 2.77 1 2.77
19 0.496 0.747 0.079- 38 2.77 45 2.77 21 2.77 17 2.77 18 2.77 23 2.77 25 2.77 26 2.77
3 2.77 1 2.77 2 2.77 41 2.77
20 0.996 0.497 0.079- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.77
10 2.77 5 2.77 35 2.78 34 2.78
21 0.496 0.997 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 30 2.77 17 2.77 31 2.77
22 2.77 2 2.77 15 2.77 11 2.77
22 0.246 0.247 0.079- 39 2.77 27 2.77 24 2.77 20 2.77 31 2.77 23 2.77 21 2.77 16 2.77
15 2.77 8 2.77 35 2.77 33 2.78
23 0.246 0.997 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77
22 2.77 2 2.77 8 2.77 4 2.77
24 0.996 0.247 0.079- 44 2.76 46 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
5 2.77 8 2.77 6 2.77 35 2.78
25 0.496 0.497 0.079- 41 2.77 42 2.77 26 2.77 31 2.77 19 2.77 27 2.77 29 2.77 18 2.77
14 2.77 3 2.77 7 2.77 43 2.77
26 0.246 0.747 0.079- 45 2.76 47 2.77 32 2.77 25 2.77 28 2.77 27 2.77 19 2.77 23 2.77
12 2.77 3 2.77 4 2.77 43 2.78
27 0.246 0.497 0.079- 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 43 2.77 16 2.77
12 2.77 14 2.77 34 2.78 33 2.78
28 0.996 0.747 0.079- 40 2.76 47 2.77 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
10 2.77 12 2.77 9 2.77 34 2.79
29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 25 2.77 32 2.77 31 2.77
24 2.77 13 2.77 6 2.77 7 2.77
30 0.746 0.997 0.079- 37 2.76 40 2.77 48 2.77 32 2.77 29 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.77 11 2.77 13 2.77
31 0.496 0.247 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 0.996 0.997 0.079- 46 2.76 48 2.77 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77 24 2.77
47 2.77 9 2.77 4 2.77 6 2.77
33 0.329 0.330 0.157- 35 2.76 34 2.76 43 2.77 39 2.77 22 2.78 37 2.78 42 2.78 31 2.78
27 2.78 49 2.79 50 2.80 51 2.82
34 0.080 0.580 0.158- 33 2.76 35 2.76 43 2.77 47 2.77 40 2.78 36 2.78 27 2.78 20 2.78
28 2.79 55 2.79 53 2.80 51 2.82
35 0.080 0.330 0.157- 33 2.76 34 2.76 36 2.77 39 2.77 22 2.77 44 2.78 46 2.78 20 2.78
24 2.78 58 2.80 57 2.80 51 2.81
36 0.830 0.580 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 40 2.78
34 2.78 55 2.79 58 2.81 64 2.81
37 0.580 0.080 0.157- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.580 0.830 0.157- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.330 0.080 0.157- 23 2.76 21 2.76 45 2.77 22 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.580 0.580 0.157- 25 2.77 18 2.77 42 2.77 36 2.77 43 2.77 44 2.77 19 2.77 38 2.77
45 2.77 62 2.80 64 2.80 60 2.81
42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 37 2.77 48 2.77 44 2.77 43 2.78
33 2.78 49 2.78 60 2.81 52 2.82
43 0.329 0.580 0.157- 34 2.77 45 2.77 47 2.77 41 2.77 27 2.77 25 2.77 33 2.77 26 2.78
42 2.78 49 2.80 53 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.330 0.830 0.157- 26 2.76 19 2.77 43 2.77 39 2.77 23 2.77 47 2.77 38 2.77 41 2.77
46 2.77 63 2.80 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.77 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.079 0.830 0.157- 28 2.77 26 2.77 40 2.77 43 2.77 34 2.77 48 2.77 32 2.77 45 2.77
46 2.77 53 2.80 54 2.80 63 2.80
48 0.830 0.080 0.157- 32 2.77 30 2.77 46 2.77 44 2.77 42 2.77 37 2.77 29 2.77 47 2.77
40 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.412 0.236- 60 2.76 52 2.76 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80 51 2.80
53 2.80
50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80
33 2.80
51 0.163 0.411 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82
34 2.82
52 0.664 0.162 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 55 2.79 34 2.80 51 2.80 47 2.80
43 2.80 49 2.80
54 0.912 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 40 2.80
47 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.663 0.912 0.236- 50 2.75 55 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.79 46 2.80 39 2.80
35 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80
36 2.81
59 0.913 0.162 0.236- 58 2.76 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.236- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81
42 2.81
61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.663 0.237- 66 2.63 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80
43 2.81 45 2.82
63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.663 0.663 0.236- 62 2.76 55 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.543 0.345 0.323- 66 1.93
66 0.426 0.545 0.316- 69 0.92 65 1.93 67 2.41 62 2.63
67 0.249 0.482 0.324- 70 0.90 68 1.39 66 2.41
68 0.114 0.595 0.322- 70 0.88 67 1.39 53 2.75
69 0.422 0.496 0.341- 66 0.92
70 0.162 0.507 0.315- 68 0.88 67 0.90
71 0.577 0.415 0.383-
72 0.311 0.539 0.394-
73 0.445 0.457 0.391-
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)
0.662610040 0.663927260 0.001228030
0.412610200 0.913924700 0.001226480
0.412612470 0.663925560 0.001228970
0.162611140 0.913929010 0.001224990
0.912611140 0.413922160 0.001227850
0.912610940 0.163924830 0.001226100
0.662612040 0.413925400 0.001226020
0.162608740 0.163924360 0.001226820
0.912609530 0.913929400 0.001227820
0.912608770 0.663927650 0.001227820
0.662610440 0.913924910 0.001227260
0.162610140 0.663926110 0.001228300
0.662614300 0.163922900 0.001226660
0.412613750 0.413924660 0.001228340
0.412612980 0.163924330 0.001228380
0.162611050 0.413924970 0.001227170
0.745945930 0.747249620 0.079163800
0.745945280 0.497255150 0.079162240
0.495945600 0.747253600 0.079166660
0.995956840 0.497255210 0.079170630
0.495942410 0.997252090 0.079163610
0.245939160 0.247266640 0.079168440
0.245947690 0.997254900 0.079161000
0.995953390 0.247267530 0.079169500
0.495937600 0.497256720 0.079165270
0.245942660 0.747251300 0.079165810
0.245935090 0.497253270 0.079172250
0.995953180 0.747236140 0.079167250
0.745943680 0.247253810 0.079162730
0.745944280 0.997253930 0.079163860
0.495927990 0.247262380 0.079167450
0.995947410 0.997245370 0.079164550
0.329174290 0.330227330 0.157346680
0.080043740 0.579674370 0.157515230
0.080017190 0.330344940 0.157360470
0.829547750 0.579802160 0.156831800
0.579844230 0.080104650 0.156774870
0.579721170 0.829853040 0.156856490
0.329638840 0.079745300 0.156824200
0.829643620 0.830078470 0.156735390
0.579692370 0.579675170 0.156909050
0.579859150 0.329859110 0.156725640
0.329415440 0.580249840 0.157154120
0.829856260 0.329682980 0.156780610
0.329536830 0.829908740 0.156862640
0.079310940 0.080085670 0.156705570
0.079492050 0.829871560 0.156916050
0.829660830 0.080111440 0.156896610
0.415727830 0.411577650 0.235685740
0.414726560 0.160550860 0.235912790
0.163277740 0.411331600 0.237243920
0.663884930 0.161958660 0.236365380
0.162764710 0.664275730 0.236364890
0.912430740 0.913410370 0.236049390
0.911186530 0.663651320 0.235850780
0.663240470 0.912454510 0.236160440
0.163561670 0.160943360 0.235960570
0.912073310 0.412434900 0.236052230
0.913427470 0.162410660 0.236263380
0.664135810 0.412323610 0.236416610
0.413665070 0.912004600 0.236189440
0.414462470 0.662813590 0.236506240
0.163618080 0.912938000 0.236089600
0.663164130 0.662524570 0.236283650
0.542818420 0.345498720 0.322877080
0.426137520 0.544745500 0.316024800
0.248800570 0.481522410 0.323886020
0.113881180 0.595340400 0.322478800
0.422476390 0.495703220 0.340796350
0.161916910 0.506612980 0.314580670
0.577158370 0.415046960 0.382503130
0.311352360 0.539465090 0.394319470
0.444934370 0.456629500 0.391432540
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)
0.66261004 0.66392726 0.00122803
0.41261020 0.91392470 0.00122648
0.41261247 0.66392556 0.00122897
0.16261114 0.91392901 0.00122499
0.91261114 0.41392216 0.00122785
0.91261094 0.16392483 0.00122610
0.66261204 0.41392540 0.00122602
0.16260874 0.16392436 0.00122682
0.91260953 0.91392940 0.00122782
0.91260877 0.66392765 0.00122782
0.66261044 0.91392491 0.00122726
0.16261014 0.66392611 0.00122830
0.66261430 0.16392290 0.00122666
0.41261375 0.41392466 0.00122834
0.41261298 0.16392433 0.00122838
0.16261105 0.41392497 0.00122717
0.74594593 0.74724962 0.07916380
0.74594528 0.49725515 0.07916224
0.49594560 0.74725360 0.07916666
0.99595684 0.49725521 0.07917063
0.49594241 0.99725209 0.07916361
0.24593916 0.24726664 0.07916844
0.24594769 0.99725490 0.07916100
0.99595339 0.24726753 0.07916950
0.49593760 0.49725672 0.07916527
0.24594266 0.74725130 0.07916581
0.24593509 0.49725327 0.07917225
0.99595318 0.74723614 0.07916725
0.74594368 0.24725381 0.07916273
0.74594428 0.99725393 0.07916386
0.49592799 0.24726238 0.07916745
0.99594741 0.99724537 0.07916455
0.32917429 0.33022733 0.15734668
0.08004374 0.57967437 0.15751523
0.08001719 0.33034494 0.15736047
0.82954775 0.57980216 0.15683180
0.57984423 0.08010465 0.15677487
0.57972117 0.82985304 0.15685649
0.32963884 0.07974530 0.15682420
0.82964362 0.83007847 0.15673539
0.57969237 0.57967517 0.15690905
0.57985915 0.32985911 0.15672564
0.32941544 0.58024984 0.15715412
0.82985626 0.32968298 0.15678061
0.32953683 0.82990874 0.15686264
0.07931094 0.08008567 0.15670557
0.07949205 0.82987156 0.15691605
0.82966083 0.08011144 0.15689661
0.41572783 0.41157765 0.23568574
0.41472656 0.16055086 0.23591279
0.16327774 0.41133160 0.23724392
0.66388493 0.16195866 0.23636538
0.16276471 0.66427573 0.23636489
0.91243074 0.91341037 0.23604939
0.91118653 0.66365132 0.23585078
0.66324047 0.91245451 0.23616044
0.16356167 0.16094336 0.23596057
0.91207331 0.41243490 0.23605223
0.91342747 0.16241066 0.23626338
0.66413581 0.41232361 0.23641661
0.41366507 0.91200460 0.23618944
0.41446247 0.66281359 0.23650624
0.16361808 0.91293800 0.23608960
0.66316413 0.66252457 0.23628365
0.54281842 0.34549872 0.32287708
0.42613752 0.54474550 0.31602480
0.24880057 0.48152241 0.32388602
0.11388118 0.59534040 0.32247880
0.42247639 0.49570322 0.34079635
0.16191691 0.50661298 0.31458067
0.57715837 0.41504696 0.38250313
0.31135236 0.53946509 0.39431947
0.44493437 0.45662950 0.39143254
position of ions in cartesian coordinates (Angst):
11.02673793 6.37472186 0.03567723
9.64086305 8.77508142 0.03563220
8.25503063 6.37470554 0.03570454
6.86917254 8.77512280 0.03558891
12.41258433 3.97428875 0.03567200
11.02673456 1.57393025 0.03562116
9.64088745 3.97431986 0.03561884
2.71153311 1.57392574 0.03564208
15.18433131 8.77512655 0.03567113
13.79845083 6.37472560 0.03567113
12.41259169 8.77508344 0.03565486
5.48328303 6.37471082 0.03568508
8.25503630 1.57391172 0.03563743
6.86917749 3.97431276 0.03568624
5.48330477 1.57392545 0.03568740
4.09742445 3.97431573 0.03565225
12.41256784 7.17474455 2.29989929
11.02672894 4.77441350 2.29985397
9.64086142 7.17478276 2.29998238
13.79858225 4.77441408 2.30009772
11.02668003 9.57515240 2.29989377
4.09741280 2.37413968 2.30003409
8.25502933 9.57517938 2.29981794
12.41274995 2.37414823 2.30006489
8.25492768 4.77442858 2.29994200
6.86909126 7.17476068 2.29995768
5.48315591 4.77439545 2.30014478
15.18429831 7.17461512 2.29999952
9.64084142 2.37401650 2.29986820
13.79843578 9.57517007 2.29990103
6.86899016 2.37409878 2.30000533
16.57014785 9.57508788 2.29992108
5.48012069 3.17068978 4.57130049
4.10083242 5.56576466 4.57619727
2.71839298 3.17181902 4.57170112
12.41121627 5.56699164 4.55634198
6.87273064 0.76912773 4.55468803
11.02755854 7.96786430 4.55705929
4.09673665 0.76567741 4.55612118
13.79967323 7.97002878 4.55354104
9.64039088 5.56577234 4.55858628
8.25739727 3.16715430 4.55325778
6.86878142 5.57129005 4.56570616
11.02811368 3.16546319 4.55485479
8.25409874 7.96839911 4.55723796
1.32326326 0.76894549 4.55267470
5.48167134 7.96804212 4.55878965
9.64245976 0.76919292 4.55822487
6.89069245 3.95177785 6.84723909
5.48803716 1.54153495 6.85383544
4.09043976 3.94941540 6.89250798
8.25823498 1.55505200 6.86698427
5.48693483 6.37806771 6.86697004
15.17947186 8.77014306 6.85780400
13.78115078 6.37207241 6.85203390
12.41142568 8.76096534 6.86103027
2.70557313 1.54530356 6.85522357
12.39837691 3.96000877 6.85788651
11.02739362 1.55939189 6.86402093
9.64890189 3.95894022 6.86847263
9.64191431 8.75664551 6.86187279
8.26937725 6.36402892 6.87107659
6.87484277 8.76560758 6.85897220
11.02510533 6.36125388 6.86460982
7.93342781 3.31731859 9.38035778
7.74431287 5.23039383 9.18128252
5.42772197 4.62335502 9.40966992
4.56282855 5.71618262 9.36878678
7.43185889 4.75951259 9.90095578
4.60353989 4.86426305 9.13932706
8.69968853 3.98508856 11.11263831
6.44242968 5.17969378 11.45593149
7.46424507 4.38434484 11.37205921
--------------------------------------------------------------------------------------------------------
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 4661 (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 : 9016
total energy-change (2. order) : 0.4265145E+04 (-0.2541537E+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 239,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14462.263067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004088 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635859
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -404203.49160416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.06947124
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00316588
eigenvalues EBANDS = 2452.49988465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4265.14491425 eV
energy without entropy = 4265.14808013 energy(sigma->0) = 4265.14596955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4357227E+04 (-0.3958395E+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 239,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14462.263067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004088 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635859
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -404203.49160416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.06947124
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00042105
eigenvalues EBANDS = -1904.73084648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.08222995 eV
energy without entropy = -92.08265100 energy(sigma->0) = -92.08237030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3273266E+03 (-0.3055045E+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 239,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14462.263067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004088 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635859
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -404203.49160416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.06947124
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01303585
eigenvalues EBANDS = -2232.07007833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.40884700 eV
energy without entropy = -419.42188285 energy(sigma->0) = -419.41319229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.8578009E+01 (-0.8480830E+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 239,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14462.263067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004088 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635859
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -404203.49160416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.06947124
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01417591
eigenvalues EBANDS = -2240.64922723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.98685585 eV
energy without entropy = -428.00103175 energy(sigma->0) = -427.99158115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.3001625E+00 (-0.2994159E+00)
number of electron 674.0000013 magnetization 69.8751268
augmentation part 188.5743495 magnetization 53.7201641
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14462.263067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11285E+02 rms(broyden)= 0.11285E+02
rms(prec ) = 0.11354E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635859
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -404203.49160416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.06947124
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01415006
eigenvalues EBANDS = -2240.94936388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.28701834 eV
energy without entropy = -428.30116840 energy(sigma->0) = -428.29173503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.4588829E+02 (-0.1069423E+02)
number of electron 674.0000014 magnetization 67.1318333
augmentation part 200.1884278 magnetization 51.7776078
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.001629 electrons x Angstroem
Tr[quadrupol] -14449.911769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029350 eV
added-field ion interaction 14.541438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80225E+01 rms(broyden)= 0.80215E+01
rms(prec ) = 0.88077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.16435890
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403390.85501336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.13053123
PAW double counting = 53114.83229443 -51407.32872409
entropy T*S EENTRO = -0.00925585
eigenvalues EBANDS = -2939.89497008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39873272 eV
energy without entropy = -382.38947687 energy(sigma->0) = -382.39564744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12785
total energy-change (2. order) :-0.7184250E+03 (-0.7960814E+02)
number of electron 674.0000013 magnetization 65.4667349
augmentation part 177.9006904 magnetization 53.2866297
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -9.079566 electrons x Angstroem
Tr[quadrupol] -14455.465825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.411727 eV
added-field ion interaction -429.804175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17592E+02 rms(broyden)= 0.17591E+02
rms(prec ) = 0.24011E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5841
1.0498 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 921.43636873
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -404316.01712840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.66667035
PAW double counting = 57684.23707040 -56007.50087779
entropy T*S EENTRO = -0.00280710
eigenvalues EBANDS = -2246.20511732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1100.82377503 eV
energy without entropy = -1100.82096792 energy(sigma->0) = -1100.82283933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9947
total energy-change (2. order) : 0.5732338E+03 (-0.1392401E+02)
number of electron 674.0000013 magnetization 62.4968846
augmentation part 192.6719266 magnetization 49.5786185
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.735958 electrons x Angstroem
Tr[quadrupol] -14462.928199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015845 eV
added-field ion interaction 32.642627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10349E+02 rms(broyden)= 0.10349E+02
rms(prec ) = 0.11704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
1.4191 0.2854 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.27905204
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -404085.85316700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.06075293
PAW double counting = 60212.09798727 -58561.30479695
entropy T*S EENTRO = -0.00737426
eigenvalues EBANDS = -2342.42448982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527.58998969 eV
energy without entropy = -527.58261544 energy(sigma->0) = -527.58753161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) : 0.6066276E+02 (-0.8809776E+01)
number of electron 674.0000014 magnetization 59.9339206
augmentation part 198.0620168 magnetization 47.6942814
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.612995 electrons x Angstroem
Tr[quadrupol] -14438.678582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.076114 eV
added-field ion interaction -52.292426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81699E+01 rms(broyden)= 0.81698E+01
rms(prec ) = 0.11590E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7233
1.7572 0.6577 0.3555 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.28373139
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403277.42619719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.58481794
PAW double counting = 63951.78080400 -62333.79400698
entropy T*S EENTRO = -0.03837926
eigenvalues EBANDS = -2977.88004995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.92723395 eV
energy without entropy = -466.88885469 energy(sigma->0) = -466.91444086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) : 0.9384389E+02 (-0.5719781E+01)
number of electron 674.0000014 magnetization 58.6057111
augmentation part 199.3136176 magnetization 43.6940650
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -3.213167 electrons x Angstroem
Tr[quadrupol] -14486.021315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.302040 eV
added-field ion interaction -152.103394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37915E+01 rms(broyden)= 0.37913E+01
rms(prec ) = 0.51121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
1.7462 0.6066 0.6066 0.2958 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.24683682
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -404300.94485715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.91285146
PAW double counting = 64961.11760268 -63338.80488267
entropy T*S EENTRO = -0.01073459
eigenvalues EBANDS = -1767.16220410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.08334145 eV
energy without entropy = -373.07260686 energy(sigma->0) = -373.07976325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) : 0.1061326E+02 (-0.2087864E+01)
number of electron 674.0000014 magnetization 56.7586072
augmentation part 200.5486795 magnetization 40.0092399
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -2.742607 electrons x Angstroem
Tr[quadrupol] -14488.613206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.220052 eV
added-field ion interaction -146.193993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29091E+01 rms(broyden)= 0.29087E+01
rms(prec ) = 0.30707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
2.0708 0.6193 0.6193 0.4389 0.1258 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1207.23822577
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -404287.16579137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.10791160
PAW double counting = 65243.35642428 -63620.69948078
entropy T*S EENTRO = 0.01870009
eigenvalues EBANDS = -1777.88812101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.47008533 eV
energy without entropy = -362.48878542 energy(sigma->0) = -362.47631870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.1826743E+01 (-0.7136529E+00)
number of electron 674.0000014 magnetization 55.6720569
augmentation part 201.7153116 magnetization 37.7836746
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -1.160198 electrons x Angstroem
Tr[quadrupol] -14485.255395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039379 eV
added-field ion interaction -61.844060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30830E+01 rms(broyden)= 0.30827E+01
rms(prec ) = 0.39862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6481
2.1434 0.6337 0.5127 0.5127 0.1256 0.3044 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.76883201
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -404149.29885881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.64754148
PAW double counting = 66270.48035020 -64655.60462187
entropy T*S EENTRO = 0.01780060
eigenvalues EBANDS = -1992.86991840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.29682869 eV
energy without entropy = -364.31462928 energy(sigma->0) = -364.30276222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.4194586E+00 (-0.3937118E+00)
number of electron 674.0000014 magnetization 54.7119191
augmentation part 201.5005857 magnetization 38.3238950
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.710629 electrons x Angstroem
Tr[quadrupol] -14480.108448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014774 eV
added-field ion interaction -27.278705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18416E+01 rms(broyden)= 0.18416E+01
rms(prec ) = 0.21795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6432
2.0597 0.5702 0.5702 0.6113 0.6113 0.1256 0.2987 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.35879241
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -404064.35723370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.69437173
PAW double counting = 66525.71396650 -64913.52922525
entropy T*S EENTRO = -0.00753734
eigenvalues EBANDS = -2105.31255051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.87737007 eV
energy without entropy = -363.86983272 energy(sigma->0) = -363.87485762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) :-0.1061464E+01 (-0.1585025E+00)
number of electron 674.0000014 magnetization 53.2997707
augmentation part 200.9814483 magnetization 36.8805529
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.401900 electrons x Angstroem
Tr[quadrupol] -14475.442725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004725 eV
added-field ion interaction -13.029394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14500E+01 rms(broyden)= 0.14498E+01
rms(prec ) = 0.16333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
2.0902 0.7780 0.7780 0.5341 0.5341 0.1256 0.3478 0.3478 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.61815119
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403997.10231025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63608835
PAW double counting = 66178.29083020 -64563.44436720
entropy T*S EENTRO = 0.00301578
eigenvalues EBANDS = -2188.50228862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.93883445 eV
energy without entropy = -364.94185023 energy(sigma->0) = -364.93983971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10425
total energy-change (2. order) :-0.3026102E+01 (-0.1252222E+00)
number of electron 674.0000014 magnetization 50.6805540
augmentation part 201.1310856 magnetization 34.4042381
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.060136 electrons x Angstroem
Tr[quadrupol] -14468.461268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 1.231885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13232E+01 rms(broyden)= 0.13230E+01
rms(prec ) = 0.14246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
1.9208 1.1885 1.1885 0.5375 0.5375 0.5315 0.1256 0.3231 0.2900 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88404968
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403868.95000655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.02043052
PAW double counting = 66133.25149913 -64517.75673170
entropy T*S EENTRO = 0.00176792
eigenvalues EBANDS = -2331.97799167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.96493656 eV
energy without entropy = -367.96670449 energy(sigma->0) = -367.96552587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11449
total energy-change (2. order) :-0.7835630E+01 (-0.2514504E+00)
number of electron 674.0000014 magnetization 49.1000724
augmentation part 200.5937683 magnetization 33.7154266
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.332419 electrons x Angstroem
Tr[quadrupol] -14460.151585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003233 eV
added-field ion interaction 15.735882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16958E+01 rms(broyden)= 0.16955E+01
rms(prec ) = 0.20703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6784
1.8245 1.2180 1.2180 0.5566 0.5566 0.5750 0.5750 0.1256 0.2899 0.2899
0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.38492053
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403738.84215346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80056629
PAW double counting = 65994.71980300 -64377.23764945
entropy T*S EENTRO = -0.00674424
eigenvalues EBANDS = -2481.18135543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.80056666 eV
energy without entropy = -375.79382241 energy(sigma->0) = -375.79831858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10615
total energy-change (2. order) :-0.2042723E+01 (-0.1055183E+00)
number of electron 674.0000014 magnetization 47.6964686
augmentation part 200.5459170 magnetization 32.6349455
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.462437 electrons x Angstroem
Tr[quadrupol] -14457.601933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006256 eV
added-field ion interaction 26.029845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17313E+01 rms(broyden)= 0.17313E+01
rms(prec ) = 0.22041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
1.8076 1.5271 0.8515 0.8515 0.6269 0.6269 0.5829 0.1256 0.3071 0.3071
0.2699 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.67585978
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403698.12373355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.20386440
PAW double counting = 65969.96704570 -64351.41424560
entropy T*S EENTRO = -0.01125710
eigenvalues EBANDS = -2534.70286986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.84329014 eV
energy without entropy = -377.83203303 energy(sigma->0) = -377.83953777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.1706410E+01 (-0.7853033E-01)
number of electron 674.0000014 magnetization 46.4916323
augmentation part 200.7710473 magnetization 30.9525003
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.542076 electrons x Angstroem
Tr[quadrupol] -14457.638516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008596 eV
added-field ion interaction 33.747263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14173E+01 rms(broyden)= 0.14170E+01
rms(prec ) = 0.17668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6706
1.9025 1.9025 0.6813 0.6813 0.7727 0.6291 0.6291 0.1256 0.3911 0.3077
0.3077 0.1938 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.39093795
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403699.98559328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.82738236
PAW double counting = 65972.73802744 -64353.27470291
entropy T*S EENTRO = -0.01277965
eigenvalues EBANDS = -2541.79501773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54969972 eV
energy without entropy = -379.53692007 energy(sigma->0) = -379.54543983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.1993903E+01 (-0.8224421E-01)
number of electron 674.0000014 magnetization 44.2459988
augmentation part 200.6509939 magnetization 28.7331863
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.521658 electrons x Angstroem
Tr[quadrupol] -14458.322745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007961 eV
added-field ion interaction 34.032526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10313E+01 rms(broyden)= 0.10313E+01
rms(prec ) = 0.12584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7109
2.1294 2.1294 0.9695 0.8024 0.8024 0.5362 0.5362 0.4698 0.4313 0.1256
0.2882 0.2882 0.2553 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.67683595
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403716.43486683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71762786
PAW double counting = 65863.18736769 -64242.48568124
entropy T*S EENTRO = -0.01185021
eigenvalues EBANDS = -2526.75508216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.54360284 eV
energy without entropy = -381.53175263 energy(sigma->0) = -381.53965277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12271
total energy-change (2. order) :-0.2083974E+01 (-0.2141987E+00)
number of electron 674.0000014 magnetization 42.7696850
augmentation part 200.6536586 magnetization 28.1699254
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.643759 electrons x Angstroem
Tr[quadrupol] -14457.699701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012124 eV
added-field ion interaction 43.919060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85453E+00 rms(broyden)= 0.85448E+00
rms(prec ) = 0.95963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.1306 2.1306 0.8708 0.8708 1.0080 0.5422 0.5422 0.6488 0.4065 0.1256
0.3005 0.3005 0.2758 0.2151 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.55920661
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403702.13851439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.88809060
PAW double counting = 65707.94286450 -64086.48491928
entropy T*S EENTRO = -0.00833678
eigenvalues EBANDS = -2551.94801404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62757669 eV
energy without entropy = -383.61923990 energy(sigma->0) = -383.62479776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10853
total energy-change (2. order) :-0.1079906E+01 (-0.3933502E-01)
number of electron 674.0000014 magnetization 40.5284212
augmentation part 200.6787096 magnetization 26.3105270
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.733043 electrons x Angstroem
Tr[quadrupol] -14456.676900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015720 eV
added-field ion interaction 50.010257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73521E+00 rms(broyden)= 0.73520E+00
rms(prec ) = 0.84061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.1802 2.1802 0.9870 0.9870 0.9407 0.8251 0.5692 0.5692 0.4221 0.4221
0.1256 0.2894 0.2894 0.2416 0.2311 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.64680747
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403684.29027064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.03430978
PAW double counting = 65666.57070498 -64045.28316213
entropy T*S EENTRO = -0.01098084
eigenvalues EBANDS = -2575.93693730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.70748257 eV
energy without entropy = -384.69650173 energy(sigma->0) = -384.70382229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11644
total energy-change (2. order) :-0.1451980E+01 (-0.7182872E-01)
number of electron 674.0000014 magnetization 36.4557674
augmentation part 200.6210533 magnetization 22.9119063
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.702879 electrons x Angstroem
Tr[quadrupol] -14456.721202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014453 eV
added-field ion interaction 43.758128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63964E+00 rms(broyden)= 0.63963E+00
rms(prec ) = 0.70700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7517
2.4392 2.4392 1.0413 1.0413 0.9043 0.9043 0.5838 0.5838 0.5754 0.5754
0.1256 0.3355 0.2923 0.2923 0.2513 0.2066 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.39594566
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403701.01866769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.96908913
PAW double counting = 65554.69868659 -63933.01221998
entropy T*S EENTRO = -0.01621419
eigenvalues EBANDS = -2553.73812792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.15946229 eV
energy without entropy = -386.14324810 energy(sigma->0) = -386.15405756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12993
total energy-change (2. order) :-0.2467636E+01 (-0.1635253E+00)
number of electron 674.0000014 magnetization 35.5248679
augmentation part 200.1051034 magnetization 23.9285549
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.505550 electrons x Angstroem
Tr[quadrupol] -14458.472461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007477 eV
added-field ion interaction 29.964948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11062E+01 rms(broyden)= 0.11055E+01
rms(prec ) = 0.11343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
2.4199 2.4199 1.1792 1.1792 0.8742 0.8742 0.5780 0.5780 0.6236 0.6236
0.1256 0.3388 0.2914 0.2914 0.2327 0.2144 0.1915 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.60974169
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403756.89321549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.54289387
PAW double counting = 65357.13855427 -63734.55321516
entropy T*S EENTRO = -0.01311320
eigenvalues EBANDS = -2486.02079013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.62709805 eV
energy without entropy = -388.61398485 energy(sigma->0) = -388.62272698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10632
total energy-change (2. order) :-0.1103031E+01 (-0.1520110E-01)
number of electron 674.0000014 magnetization 34.0995895
augmentation part 200.0319973 magnetization 22.8885113
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.440164 electrons x Angstroem
Tr[quadrupol] -14459.450993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005668 eV
added-field ion interaction 24.776109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10204E+01 rms(broyden)= 0.10204E+01
rms(prec ) = 0.10465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7473
2.5128 2.5128 1.2673 1.2673 0.8915 0.8915 0.5771 0.5771 0.6835 0.6835
0.1256 0.3476 0.3476 0.2962 0.2962 0.2874 0.2418 0.2049 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.42271192
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403779.13740749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.77242545
PAW double counting = 65380.77196520 -63758.16996697
entropy T*S EENTRO = -0.01219729
eigenvalues EBANDS = -2458.93970594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.73012902 eV
energy without entropy = -389.71793173 energy(sigma->0) = -389.72606325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.1748158E+01 (-0.2470464E-01)
number of electron 674.0000014 magnetization 31.3078115
augmentation part 199.9783152 magnetization 20.6157390
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.333500 electrons x Angstroem
Tr[quadrupol] -14460.279015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003254 eV
added-field ion interaction 17.777148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93304E+00 rms(broyden)= 0.93304E+00
rms(prec ) = 0.96768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
3.2896 2.3386 1.3920 1.3920 0.9191 0.9191 0.7171 0.7171 0.5781 0.5781
0.4469 0.4469 0.1256 0.3467 0.2899 0.2899 0.2413 0.2330 0.2037 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.42616513
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403795.58544507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.47530723
PAW double counting = 65392.00603002 -63769.33724130
entropy T*S EENTRO = -0.01299086
eigenvalues EBANDS = -2436.01215832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.47828707 eV
energy without entropy = -391.46529621 energy(sigma->0) = -391.47395678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12554
total energy-change (2. order) :-0.2274114E+01 (-0.4821792E-01)
number of electron 674.0000014 magnetization 27.7250295
augmentation part 199.9383108 magnetization 18.0558744
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.198453 electrons x Angstroem
Tr[quadrupol] -14461.275990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001152 eV
added-field ion interaction 9.394290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83098E+00 rms(broyden)= 0.83097E+00
rms(prec ) = 0.87832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
4.3670 2.1947 1.5115 1.5115 0.9419 0.9419 0.7715 0.7715 0.5789 0.5789
0.5284 0.5284 0.3663 0.1256 0.2871 0.2871 0.2467 0.2467 0.2079 0.1859
0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.04540920
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403812.02722665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.78164783
PAW double counting = 65378.36410451 -63755.52307059
entropy T*S EENTRO = -0.01636078
eigenvalues EBANDS = -2411.93895075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.75240113 eV
energy without entropy = -393.73604035 energy(sigma->0) = -393.74694753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12912
total energy-change (2. order) :-0.2263557E+01 (-0.5891867E-01)
number of electron 674.0000014 magnetization 24.5020308
augmentation part 200.0688042 magnetization 16.0246396
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.086406 electrons x Angstroem
Tr[quadrupol] -14462.568990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 3.574624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54609E+00 rms(broyden)= 0.54585E+00
rms(prec ) = 0.57719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8384
4.8801 2.2032 1.5753 1.5753 0.9644 0.9644 0.7811 0.7811 0.5797 0.5797
0.5772 0.5772 0.1256 0.3466 0.2849 0.2849 0.2790 0.2790 0.2356 0.2020
0.1874 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.22667597
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403825.40768107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.03806570
PAW double counting = 65375.07267372 -63752.09509572
entropy T*S EENTRO = -0.02569068
eigenvalues EBANDS = -2393.38695261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.01595858 eV
energy without entropy = -395.99026790 energy(sigma->0) = -396.00739502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12325
total energy-change (2. order) :-0.2172789E+01 (-0.4147376E-01)
number of electron 674.0000014 magnetization 22.7351980
augmentation part 200.1380293 magnetization 15.5880864
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.036648 electrons x Angstroem
Tr[quadrupol] -14464.179414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 2.828260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52478E+00 rms(broyden)= 0.52463E+00
rms(prec ) = 0.53990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
4.8665 2.1993 1.5714 1.5714 0.9631 0.9631 0.7832 0.7832 0.5797 0.5797
0.5755 0.5755 0.1256 0.3466 0.2815 0.2815 0.2845 0.2845 0.2361 0.2025
0.1872 0.1816 0.0412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.48049165
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403843.92611140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.31138182
PAW double counting = 65345.70416629 -63722.62919938
entropy T*S EENTRO = -0.02843327
eigenvalues EBANDS = -2374.66308924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.18874742 eV
energy without entropy = -398.16031415 energy(sigma->0) = -398.17926966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11204
total energy-change (2. order) :-0.1055948E+01 (-0.1247465E-01)
number of electron 674.0000014 magnetization 23.8393833
augmentation part 199.8949170 magnetization 17.9780166
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.107174 electrons x Angstroem
Tr[quadrupol] -14465.216622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction -4.753565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72563E+00 rms(broyden)= 0.72537E+00
rms(prec ) = 0.74853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8049
4.9085 2.1828 1.5051 1.5051 0.9547 0.9547 0.7275 0.7872 0.7872 0.5800
0.5800 0.5875 0.5875 0.1256 0.3480 0.3118 0.2808 0.2808 0.2641 0.2423
0.2423 0.2073 0.1859 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.89836973
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403857.77532527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.46715163
PAW double counting = 65305.50489528 -63682.40783111
entropy T*S EENTRO = -0.03233845
eigenvalues EBANDS = -2353.46166288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24469498 eV
energy without entropy = -399.21235653 energy(sigma->0) = -399.23391549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) : 0.4969907E+00 (-0.5007343E-02)
number of electron 674.0000014 magnetization 24.6028539
augmentation part 199.8834208 magnetization 18.1159425
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.009042 electrons x Angstroem
Tr[quadrupol] -14464.554842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.697815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76927E+00 rms(broyden)= 0.76925E+00
rms(prec ) = 0.79737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
4.8368 2.2228 1.6654 1.5182 1.5182 0.9525 0.9525 0.7952 0.7952 0.5792
0.5792 0.5883 0.5883 0.3680 0.3680 0.1256 0.3295 0.2864 0.2864 0.2568
0.2568 0.2331 0.2044 0.1863 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95445389
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403854.28205538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.88920183
PAW double counting = 65299.84145545 -63676.69816954
entropy T*S EENTRO = -0.03234739
eigenvalues EBANDS = -2360.98228921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.74770426 eV
energy without entropy = -398.71535687 energy(sigma->0) = -398.73692179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) : 0.3511168E+00 (-0.1848707E-02)
number of electron 674.0000014 magnetization 26.9887623
augmentation part 199.8705349 magnetization 20.0749204
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.028212 electrons x Angstroem
Tr[quadrupol] -14464.179155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 2.682250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78818E+00 rms(broyden)= 0.78818E+00
rms(prec ) = 0.81525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
4.9725 3.2886 2.2827 1.5547 1.5547 0.9535 0.9535 0.7972 0.7972 0.5790
0.5790 0.6070 0.6070 0.4725 0.4725 0.1256 0.3253 0.2883 0.2883 0.2617
0.2617 0.2326 0.2266 0.2060 0.1861 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.33449758
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403850.97032368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.19849389
PAW double counting = 65296.40268664 -63673.26450905
entropy T*S EENTRO = -0.03148698
eigenvalues EBANDS = -2367.62799198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.39658748 eV
energy without entropy = -398.36510049 energy(sigma->0) = -398.38609181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12707
total energy-change (2. order) : 0.3430558E+00 (-0.8895277E-02)
number of electron 674.0000014 magnetization 30.9064877
augmentation part 199.8535702 magnetization 22.6877787
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.044074 electrons x Angstroem
Tr[quadrupol] -14463.274858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 4.584883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84470E+00 rms(broyden)= 0.84470E+00
rms(prec ) = 0.89122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
5.6978 4.9604 2.2303 1.5475 1.5475 0.9636 0.9636 0.8874 0.8874 0.5783
0.5783 0.6231 0.6231 0.5078 0.5078 0.3835 0.1256 0.3341 0.2790 0.2790
0.2717 0.2717 0.2365 0.2051 0.1861 0.1810 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23709683
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403843.57722594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.57040815
PAW double counting = 65299.67950765 -63676.60791488
entropy T*S EENTRO = -0.02556410
eigenvalues EBANDS = -2376.89188553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.05353172 eV
energy without entropy = -398.02796761 energy(sigma->0) = -398.04501035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14577
total energy-change (2. order) : 0.5255415E+00 (-0.2326852E-01)
number of electron 674.0000014 magnetization 33.8967295
augmentation part 199.8308151 magnetization 23.7902426
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.006441 electrons x Angstroem
Tr[quadrupol] -14462.973808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.708470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90287E+00 rms(broyden)= 0.90286E+00
rms(prec ) = 0.94934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
6.7603 5.5635 2.1864 1.5386 1.5386 0.9592 0.9592 0.9605 0.9605 0.5786
0.5786 0.6045 0.6045 0.5544 0.5544 0.4029 0.1256 0.3336 0.2805 0.2805
0.2721 0.2721 0.2462 0.2155 0.2045 0.1861 0.1786 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36073993
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403859.26436109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.54886532
PAW double counting = 65324.00684502 -63700.99403165
entropy T*S EENTRO = -0.01175645
eigenvalues EBANDS = -2357.73633739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.52799020 eV
energy without entropy = -397.51623375 energy(sigma->0) = -397.52407138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12368
total energy-change (2. order) : 0.2792376E+00 (-0.6582506E-02)
number of electron 674.0000014 magnetization 26.0029313
augmentation part 199.8093915 magnetization 14.9954557
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.004607 electrons x Angstroem
Tr[quadrupol] -14462.951165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.520483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95265E+00 rms(broyden)= 0.95265E+00
rms(prec ) = 0.99150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9244
6.6493 3.5569 2.1606 1.5599 1.5599 0.7467 0.9546 0.9546 0.9410 0.9410
0.5786 0.5786 0.6527 0.6527 0.5373 0.5373 0.4328 0.1256 0.3302 0.2822
0.2822 0.2907 0.2624 0.2624 0.2342 0.2049 0.1862 0.1801 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17275312
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403868.78255966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.10483608
PAW double counting = 65360.51537051 -63737.64590595
entropy T*S EENTRO = -0.01414543
eigenvalues EBANDS = -2348.16114736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.24875259 eV
energy without entropy = -397.23460716 energy(sigma->0) = -397.24403745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15382
total energy-change (2. order) :-0.1326141E+01 (-0.5746982E-01)
number of electron 674.0000014 magnetization 17.6237785
augmentation part 199.8523931 magnetization 9.4855011
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.037367 electrons x Angstroem
Tr[quadrupol] -14464.586273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -4.221649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85202E+00 rms(broyden)= 0.85201E+00
rms(prec ) = 0.88720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
9.2546 2.3345 2.3345 2.1374 1.6046 1.6046 0.9430 0.9430 1.0176 1.0176
0.5791 0.5791 0.6346 0.6346 0.5638 0.5638 0.4662 0.1256 0.3647 0.3218
0.2878 0.2878 0.2612 0.2612 0.2585 0.2362 0.2049 0.1862 0.1804 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.43058109
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403871.38785388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.50599041
PAW double counting = 65333.87172185 -63710.90449127
entropy T*S EENTRO = -0.02415401
eigenvalues EBANDS = -2340.62873380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.57489352 eV
energy without entropy = -398.55073951 energy(sigma->0) = -398.56684218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16337
total energy-change (2. order) :-0.2130565E+01 (-0.1211254E+00)
number of electron 674.0000014 magnetization 13.4885547
augmentation part 200.1874951 magnetization 9.3353005
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.161409 electrons x Angstroem
Tr[quadrupol] -14467.117374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000762 eV
added-field ion interaction -17.272293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72397E+00 rms(broyden)= 0.72346E+00
rms(prec ) = 0.79455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
10.1800 2.6434 2.6434 2.1222 1.5908 1.5908 1.0513 1.0513 0.9416 0.9416
0.5792 0.5792 0.6596 0.6596 0.5143 0.5143 0.4359 0.4359 0.1256 0.3328
0.2877 0.2877 0.2618 0.2618 0.2705 0.2361 0.2051 0.1863 0.1813 0.1738
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.37921619
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403883.05434190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.72081552
PAW double counting = 65351.56832019 -63728.89914065
entropy T*S EENTRO = -0.02026561
eigenvalues EBANDS = -2315.96210880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.70545897 eV
energy without entropy = -400.68519336 energy(sigma->0) = -400.69870376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15057
total energy-change (2. order) :-0.1821177E+01 (-0.3625529E+00)
number of electron 674.0000014 magnetization 10.5723486
augmentation part 200.1692962 magnetization 7.9121129
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.243328 electrons x Angstroem
Tr[quadrupol] -14467.605128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001732 eV
added-field ion interaction -25.312444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58709E+00 rms(broyden)= 0.58703E+00
rms(prec ) = 0.60819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0255
10.5459 2.7452 2.7452 2.1202 1.5913 1.5913 1.0556 1.0556 0.9399 0.9399
0.5793 0.5793 0.6680 0.6680 0.4988 0.4988 0.4407 0.4407 0.1256 0.3338
0.2881 0.2881 0.2613 0.2613 0.2664 0.2363 0.2050 0.1862 0.1805 0.1703
0.1552 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.33809453
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403879.60466843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.30664020
PAW double counting = 65356.89058128 -63734.53258545
entropy T*S EENTRO = 0.00131517
eigenvalues EBANDS = -2311.48805921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.52663581 eV
energy without entropy = -402.52795098 energy(sigma->0) = -402.52707420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13923
total energy-change (2. order) :-0.9425662E+00 (-0.8266885E-01)
number of electron 674.0000014 magnetization 10.1568933
augmentation part 200.1584294 magnetization 7.9902428
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.280113 electrons x Angstroem
Tr[quadrupol] -14467.999812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002295 eV
added-field ion interaction -28.303324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47963E+00 rms(broyden)= 0.47960E+00
rms(prec ) = 0.49334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
10.6858 2.7476 2.7476 2.1198 1.6100 1.6100 1.0445 1.0445 0.9383 0.9383
0.5793 0.5793 0.6688 0.6688 0.4938 0.4938 0.5011 0.4031 0.2375 0.2375
0.1256 0.3290 0.2879 0.2879 0.2614 0.2614 0.2633 0.2363 0.2050 0.1862
0.1806 0.1694 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.34665109
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403874.65296229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42802245
PAW double counting = 65358.05014165 -63735.85550137
entropy T*S EENTRO = 0.01357802
eigenvalues EBANDS = -2313.36117763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.46920198 eV
energy without entropy = -403.48277999 energy(sigma->0) = -403.47372798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11865
total energy-change (2. order) :-0.7112090E-01 (-0.6913410E-02)
number of electron 674.0000014 magnetization 10.8514420
augmentation part 200.1803162 magnetization 8.6830303
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.285298 electrons x Angstroem
Tr[quadrupol] -14468.204948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002381 eV
added-field ion interaction -27.976028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46729E+00 rms(broyden)= 0.46728E+00
rms(prec ) = 0.48826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9934
10.4649 2.6898 2.6898 2.0918 1.6753 1.6753 1.0138 1.0138 0.9386 0.9386
0.5792 0.5792 0.6689 0.6689 0.4862 0.4862 0.5194 0.4985 0.4985 0.4082
0.1256 0.3276 0.2853 0.2853 0.2863 0.2607 0.2607 0.2361 0.2149 0.2046
0.1861 0.1802 0.1714 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.67386124
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403873.56263538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38675768
PAW double counting = 65362.08670909 -63739.92412500
entropy T*S EENTRO = 0.01271665
eigenvalues EBANDS = -2314.77565325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.54032288 eV
energy without entropy = -403.55303953 energy(sigma->0) = -403.54456176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12378
total energy-change (2. order) : 0.1078631E-01 (-0.5863252E-02)
number of electron 674.0000014 magnetization 10.7655401
augmentation part 200.1931534 magnetization 8.6157528
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.279373 electrons x Angstroem
Tr[quadrupol] -14468.311278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002283 eV
added-field ion interaction -27.394986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49614E+00 rms(broyden)= 0.49614E+00
rms(prec ) = 0.52776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
10.5888 2.6654 2.6654 2.1011 1.6614 1.6614 0.9387 0.9387 1.0172 1.0172
0.5793 0.5793 0.6643 0.6643 0.4530 0.4530 0.5457 0.4961 0.4961 0.1792
0.4065 0.1256 0.3284 0.2853 0.2853 0.2897 0.2603 0.2603 0.2361 0.2257
0.2048 0.1861 0.1803 0.1709 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.25500191
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403873.36761369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.43448268
PAW double counting = 65374.53890881 -63752.46685884
entropy T*S EENTRO = 0.01134878
eigenvalues EBANDS = -2315.49685231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.52953657 eV
energy without entropy = -403.54088534 energy(sigma->0) = -403.53331949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10854
total energy-change (2. order) : 0.1638752E-01 (-0.8117598E-03)
number of electron 674.0000014 magnetization 10.4244235
augmentation part 200.2058852 magnetization 8.2163471
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.278761 electrons x Angstroem
Tr[quadrupol] -14468.339673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002273 eV
added-field ion interaction -27.334993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49953E+00 rms(broyden)= 0.49953E+00
rms(prec ) = 0.53584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9557
10.5813 2.7004 2.7004 2.1033 1.6619 1.6619 1.0192 1.0192 0.9383 0.9383
0.6616 0.6616 0.5793 0.5793 0.5506 0.4979 0.4979 0.3721 0.3721 0.3473
0.3473 0.4052 0.1256 0.3290 0.2858 0.2858 0.2887 0.2604 0.2604 0.2362
0.2308 0.2048 0.1862 0.1803 0.1708 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.31500500
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403874.43218387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.45942990
PAW double counting = 65369.56206663 -63747.44496561
entropy T*S EENTRO = 0.01142062
eigenvalues EBANDS = -2314.54596781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.51314905 eV
energy without entropy = -403.52456967 energy(sigma->0) = -403.51695592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12948
total energy-change (2. order) :-0.5097289E-01 (-0.5304915E-02)
number of electron 674.0000014 magnetization 9.4041997
augmentation part 200.2179233 magnetization 7.2483137
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.276043 electrons x Angstroem
Tr[quadrupol] -14468.297625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002229 eV
added-field ion interaction -27.068512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48433E+00 rms(broyden)= 0.48433E+00
rms(prec ) = 0.51849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9931
10.8560 2.8775 2.8775 2.1196 1.6463 1.6463 0.9670 0.9670 1.0318 1.0318
0.9388 0.9388 0.5793 0.5793 0.6508 0.6508 0.4457 0.4457 0.5571 0.5086
0.5086 0.4155 0.1256 0.3324 0.2868 0.2868 0.2944 0.2609 0.2609 0.2660
0.2480 0.2364 0.2049 0.1862 0.1804 0.1707 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.58152989
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403870.24719090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41338157
PAW double counting = 65376.29721936 -63754.22391338
entropy T*S EENTRO = 0.01113090
eigenvalues EBANDS = -2318.95832547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.56412194 eV
energy without entropy = -403.57525284 energy(sigma->0) = -403.56783224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14938
total energy-change (2. order) :-0.1235395E+00 (-0.1437806E-01)
number of electron 674.0000014 magnetization 8.8290336
augmentation part 200.2267424 magnetization 6.9460588
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.282825 electrons x Angstroem
Tr[quadrupol] -14468.436143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002340 eV
added-field ion interaction -26.889704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45288E+00 rms(broyden)= 0.45285E+00
rms(prec ) = 0.48884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0029
11.0682 3.0601 3.0601 2.1110 1.6207 1.6207 1.2200 1.2200 1.0449 1.0449
0.9411 0.9411 0.5794 0.5794 0.6549 0.6549 0.4800 0.4800 0.5075 0.5075
0.4986 0.4575 0.1256 0.3310 0.3310 0.2874 0.2874 0.2900 0.2604 0.2604
0.2490 0.2361 0.2049 0.1862 0.1803 0.1922 0.1707 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.76022700
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403862.50585056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28798776
PAW double counting = 65389.73075680 -63767.72521660
entropy T*S EENTRO = 0.01025737
eigenvalues EBANDS = -2326.80786927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.68766140 eV
energy without entropy = -403.69791877 energy(sigma->0) = -403.69108052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14129
total energy-change (2. order) :-0.3855807E-01 (-0.6681059E-02)
number of electron 674.0000014 magnetization 7.9088890
augmentation part 200.1715229 magnetization 6.3684461
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.288678 electrons x Angstroem
Tr[quadrupol] -14468.544592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002438 eV
added-field ion interaction -27.446184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42931E+00 rms(broyden)= 0.42923E+00
rms(prec ) = 0.46492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0034
11.1344 3.2248 3.2248 2.0941 1.6050 1.6050 1.3873 1.3873 1.0570 1.0570
0.9423 0.9423 0.5795 0.5795 0.6472 0.6472 0.5077 0.5077 0.5066 0.5066
0.4162 0.4162 0.3957 0.3957 0.1256 0.2930 0.2930 0.3004 0.2615 0.2615
0.2745 0.2361 0.2299 0.2049 0.1861 0.1706 0.1804 0.1831 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.20364900
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403858.55713741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.23532679
PAW double counting = 65403.47554395 -63781.55115731
entropy T*S EENTRO = 0.01347319
eigenvalues EBANDS = -2330.10796378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.72621947 eV
energy without entropy = -403.73969265 energy(sigma->0) = -403.73071053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14739
total energy-change (2. order) :-0.1065050E+00 (-0.7711168E-02)
number of electron 674.0000014 magnetization 5.3716115
augmentation part 200.1822930 magnetization 4.0873450
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.289130 electrons x Angstroem
Tr[quadrupol] -14468.531761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002446 eV
added-field ion interaction -26.626489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37499E+00 rms(broyden)= 0.37491E+00
rms(prec ) = 0.40426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0465
12.1451 3.4023 3.4023 2.0988 1.5957 1.5957 1.5522 1.5522 1.1493 1.1493
0.9408 0.9408 0.6196 0.6196 0.5797 0.5797 0.6491 0.6491 0.5450 0.5450
0.5528 0.4486 0.4486 0.4094 0.1256 0.3361 0.3084 0.2879 0.2879 0.2608
0.2608 0.2670 0.2415 0.2363 0.2049 0.1862 0.1804 0.1634 0.1707 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.02333631
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403846.80377755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.05287010
PAW double counting = 65424.89221226 -63803.15636210
entropy T*S EENTRO = 0.01416680
eigenvalues EBANDS = -2342.41721635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.83272445 eV
energy without entropy = -403.84689124 energy(sigma->0) = -403.83744671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16571
total energy-change (2. order) :-0.4111654E+00 (-0.1789215E-01)
number of electron 674.0000014 magnetization 5.4462218
augmentation part 200.5207203 magnetization 5.1888877
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.280749 electrons x Angstroem
Tr[quadrupol] -14468.621373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002306 eV
added-field ion interaction -25.017044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48163E+00 rms(broyden)= 0.48110E+00
rms(prec ) = 0.54507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
12.1224 3.4105 3.4105 2.0963 1.5954 1.5954 1.5505 1.5505 1.1527 1.1527
0.9406 0.9406 0.6222 0.6222 0.5797 0.5797 0.6489 0.6489 0.5456 0.5456
0.5497 0.4485 0.4485 0.4101 0.1256 0.0099 0.3359 0.3088 0.2879 0.2879
0.2608 0.2608 0.2673 0.2415 0.2363 0.2049 0.1862 0.1804 0.1634 0.1707
0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.63292065
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403818.95477975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57356937
PAW double counting = 65435.58195478 -63814.29178615
entropy T*S EENTRO = 0.00283248
eigenvalues EBANDS = -2371.35064732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.24388984 eV
energy without entropy = -404.24672232 energy(sigma->0) = -404.24483400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11859
total energy-change (2. order) : 0.1056178E+00 (-0.6771906E-03)
number of electron 674.0000014 magnetization 5.1604601
augmentation part 200.5005766 magnetization 4.8794508
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.299622 electrons x Angstroem
Tr[quadrupol] -14468.748735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002626 eV
added-field ion interaction -25.804774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46378E+00 rms(broyden)= 0.46376E+00
rms(prec ) = 0.52298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0348
12.2494 3.5538 3.5538 2.1456 1.6687 1.6687 1.6245 1.6245 1.1091 1.1091
0.9298 0.9298 0.7746 0.7746 0.5792 0.5792 0.6398 0.6398 0.5309 0.5309
0.5357 0.4511 0.4511 0.4046 0.3683 0.3683 0.1256 0.3351 0.3021 0.2871
0.2871 0.2605 0.2605 0.2564 0.2417 0.2361 0.2049 0.1862 0.1804 0.1634
0.1708 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.84487058
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403821.70746260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66425093
PAW double counting = 65437.79832061 -63816.53735197
entropy T*S EENTRO = 0.00296434
eigenvalues EBANDS = -2367.76591001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.13827202 eV
energy without entropy = -404.14123636 energy(sigma->0) = -404.13926013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13354
total energy-change (2. order) :-0.5011580E-01 (-0.2208320E-02)
number of electron 674.0000014 magnetization 2.2113100
augmentation part 200.4939667 magnetization 1.9825946
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.352045 electrons x Angstroem
Tr[quadrupol] -14469.264150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003626 eV
added-field ion interaction -29.269301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41602E+00 rms(broyden)= 0.41601E+00
rms(prec ) = 0.48207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
16.5388 3.1963 3.1963 1.8732 1.8732 2.0312 1.8063 1.8063 1.1147 1.1147
0.9582 0.9582 0.9662 0.9662 0.5787 0.5787 0.6658 0.6658 0.6412 0.5096
0.5096 0.5327 0.5327 0.4929 0.4929 0.4118 0.1256 0.3305 0.3243 0.2882
0.2882 0.2828 0.2609 0.2609 0.2413 0.2384 0.2346 0.2049 0.1862 0.1804
0.1634 0.1708 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.37934426
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403828.55159511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54453142
PAW double counting = 65414.59665048 -63793.47360802
entropy T*S EENTRO = 0.00383361
eigenvalues EBANDS = -2357.24959056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.18838781 eV
energy without entropy = -404.19222142 energy(sigma->0) = -404.18966568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16836
total energy-change (2. order) :-0.4358196E+00 (-0.1662120E-01)
number of electron 674.0000014 magnetization 1.7113158
augmentation part 200.6062975 magnetization 2.1987704
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.363197 electrons x Angstroem
Tr[quadrupol] -14469.250398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003859 eV
added-field ion interaction -29.112914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39033E+00 rms(broyden)= 0.39030E+00
rms(prec ) = 0.44900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
17.9271 2.9955 2.9955 1.8199 1.8199 1.8836 1.8836 1.8843 1.2430 1.2430
0.9591 0.9591 0.9814 0.9814 0.5784 0.5784 0.6342 0.6342 0.5183 0.5183
0.5804 0.5059 0.5059 0.5365 0.5365 0.4073 0.1256 0.3357 0.3125 0.3125
0.2876 0.2876 0.2914 0.2607 0.2607 0.2359 0.2441 0.2413 0.2049 0.1862
0.1804 0.1634 0.1708 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.53549742
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403803.70598655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.74268283
PAW double counting = 65404.73753445 -63784.26258777
entropy T*S EENTRO = -0.00036699
eigenvalues EBANDS = -2381.23302688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.62420738 eV
energy without entropy = -404.62384040 energy(sigma->0) = -404.62408506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13766
total energy-change (2. order) :-0.1685874E+00 (-0.1636717E-02)
number of electron 674.0000014 magnetization 3.2403654
augmentation part 200.5940748 magnetization 3.8567527
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.370833 electrons x Angstroem
Tr[quadrupol] -14469.179401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004023 eV
added-field ion interaction -28.618523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35323E+00 rms(broyden)= 0.35322E+00
rms(prec ) = 0.40293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
17.1546 2.5626 2.5626 2.6641 1.7225 1.7225 1.6223 1.2436 1.2436 0.8312
0.8312 0.6940 0.6940 0.7361 0.7361 0.4623 0.4623 0.5845 0.5845 0.4446
0.4446 0.4640 0.4640 0.0919 0.3912 0.3344 0.3064 0.2889 0.1635 0.1696
0.1712 0.1798 0.1856 0.2021 0.2659 0.2577 0.2335 0.2335 0.2382 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.02972519
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403799.26220189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.45986171
PAW double counting = 65422.78490272 -63802.47282398
entropy T*S EENTRO = -0.00090885
eigenvalues EBANDS = -2385.89339576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.79279475 eV
energy without entropy = -404.79188590 energy(sigma->0) = -404.79249180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15974
total energy-change (2. order) :-0.7269911E-01 (-0.6548524E-02)
number of electron 674.0000014 magnetization 2.5367039
augmentation part 200.5919654 magnetization 2.8033213
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.313835 electrons x Angstroem
Tr[quadrupol] -14468.202401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002881 eV
added-field ion interaction -23.283452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32014E+00 rms(broyden)= 0.32013E+00
rms(prec ) = 0.34693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
19.0583 2.5592 2.2303 2.2303 2.0233 2.0233 1.5778 1.2757 1.2757 0.9456
0.9456 0.7296 0.7296 0.6759 0.6759 0.7190 0.6133 0.6133 0.4364 0.4364
0.4949 0.4949 0.0910 0.4276 0.4276 0.3283 0.3283 0.1639 0.1692 0.1707
0.1802 0.1860 0.2875 0.2875 0.2038 0.2385 0.2385 0.2578 0.2485 0.2397
0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.36593713
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403773.85973083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03991993
PAW double counting = 65473.08080360 -63853.11528414
entropy T*S EENTRO = -0.00010195
eigenvalues EBANDS = -2415.93908369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.86549386 eV
energy without entropy = -404.86539190 energy(sigma->0) = -404.86545987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15117
total energy-change (2. order) :-0.3859014E+00 (-0.8810546E-02)
number of electron 674.0000014 magnetization 2.0861013
augmentation part 200.3084562 magnetization 1.9296821
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.341246 electrons x Angstroem
Tr[quadrupol] -14468.355448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003407 eV
added-field ion interaction -25.317061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28747E+00 rms(broyden)= 0.28686E+00
rms(prec ) = 0.29063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
19.8455 2.5505 2.1000 2.1000 2.0933 2.0933 1.6541 1.3089 1.3089 0.9974
0.9974 0.7494 0.7494 0.6932 0.6932 0.6963 0.5358 0.5358 0.4490 0.4490
0.4846 0.4846 0.4509 0.4509 0.0962 0.3554 0.3286 0.2945 0.1639 0.1692
0.1735 0.1803 0.1847 0.1974 0.2447 0.2447 0.2656 0.2595 0.2595 0.2424
0.2361 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.33180335
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403780.26828744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60177291
PAW double counting = 65449.01469533 -63829.01962558
entropy T*S EENTRO = 0.00230050
eigenvalues EBANDS = -2407.47610042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.25139525 eV
energy without entropy = -405.25369575 energy(sigma->0) = -405.25216208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13002
total energy-change (2. order) :-0.1774427E+00 (-0.1656946E-02)
number of electron 674.0000014 magnetization 2.3158887
augmentation part 200.3420862 magnetization 2.2813289
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.312795 electrons x Angstroem
Tr[quadrupol] -14468.149138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002862 eV
added-field ion interaction -23.206293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22958E+00 rms(broyden)= 0.22954E+00
rms(prec ) = 0.23440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
20.3636 2.5813 2.1478 2.1478 2.0820 2.0820 1.7719 1.3308 1.3308 1.0731
1.0731 0.7372 0.7372 0.7445 0.7445 0.7305 0.5656 0.5656 0.4337 0.4337
0.5146 0.5146 0.4136 0.4136 0.0859 0.4136 0.4136 0.3314 0.3314 0.1636
0.1698 0.1698 0.1804 0.1855 0.2921 0.2025 0.2701 0.2565 0.2565 0.2369
0.2369 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.44311604
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403769.90709654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39481389
PAW double counting = 65457.13168831 -63837.16914907
entropy T*S EENTRO = 0.00239028
eigenvalues EBANDS = -2419.88664701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.42883800 eV
energy without entropy = -405.43122828 energy(sigma->0) = -405.42963476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14021
total energy-change (2. order) :-0.2020588E+00 (-0.5320436E-02)
number of electron 674.0000014 magnetization 2.2349302
augmentation part 200.2877921 magnetization 2.0532792
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.283480 electrons x Angstroem
Tr[quadrupol] -14467.679386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002351 eV
added-field ion interaction -21.031374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20638E+00 rms(broyden)= 0.20621E+00
rms(prec ) = 0.21588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
21.1386 2.7438 2.2065 2.2065 2.0516 2.0516 1.6779 1.3585 1.3585 1.2528
1.2528 0.7891 0.7891 0.7329 0.7329 0.7377 0.6051 0.6051 0.5682 0.5682
0.4276 0.4276 0.4505 0.4505 0.4268 0.4268 0.0907 0.3410 0.3313 0.1637
0.1691 0.1714 0.1796 0.1860 0.2913 0.2039 0.2706 0.2706 0.2630 0.2428
0.2428 0.2334 0.2334 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.61854609
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403760.70560041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18689266
PAW double counting = 65475.21768908 -63855.27117538
entropy T*S EENTRO = 0.00127476
eigenvalues EBANDS = -2431.24056974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.63089684 eV
energy without entropy = -405.63217160 energy(sigma->0) = -405.63132176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14171
total energy-change (2. order) :-0.1196457E+00 (-0.5048309E-02)
number of electron 674.0000014 magnetization 3.1945682
augmentation part 200.2887906 magnetization 3.0259431
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.245345 electrons x Angstroem
Tr[quadrupol] -14467.320362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001761 eV
added-field ion interaction -17.470105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13841E+00 rms(broyden)= 0.13828E+00
rms(prec ) = 0.14894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
12.1097 2.1217 2.1217 2.1433 1.7215 1.7215 1.5548 1.5548 0.8939 0.8939
0.8996 0.8996 0.6002 0.6002 0.6917 0.6493 0.6493 0.4583 0.4583 0.5483
0.5483 0.4393 0.3871 0.3871 0.0912 0.3405 0.3138 0.3047 0.2899 0.1619
0.1866 0.1690 0.1712 0.1768 0.2036 0.2036 0.2430 0.2430 0.2306 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.18040495
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403749.92192555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.04964177
PAW double counting = 65497.49049904 -63877.58103636
entropy T*S EENTRO = 0.00110463
eigenvalues EBANDS = -2445.53127717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.75054259 eV
energy without entropy = -405.75164722 energy(sigma->0) = -405.75091080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14231
total energy-change (2. order) :-0.4125644E-01 (-0.2405003E-02)
number of electron 674.0000014 magnetization 1.4337610
augmentation part 200.2928595 magnetization 1.0373735
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.180324 electrons x Angstroem
Tr[quadrupol] -14466.523012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000951 eV
added-field ion interaction -12.302223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13161E+00 rms(broyden)= 0.13151E+00
rms(prec ) = 0.14744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
16.6885 2.0489 2.0489 1.9648 1.6756 1.6756 1.5631 1.5631 1.0667 1.0667
0.8781 0.8781 0.6051 0.6051 0.6900 0.6900 0.6915 0.4512 0.4512 0.5768
0.5768 0.0970 0.4317 0.3771 0.3771 0.3742 0.3742 0.3058 0.2885 0.2885
0.2424 0.2424 0.2346 0.2346 0.2028 0.2028 0.1619 0.1864 0.1691 0.1706
0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.34909697
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403731.03907654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96578716
PAW double counting = 65516.99261921 -63897.10156334
entropy T*S EENTRO = 0.00087758
eigenvalues EBANDS = -2469.52158616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.79179902 eV
energy without entropy = -405.79267660 energy(sigma->0) = -405.79209155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14250
total energy-change (2. order) :-0.1721986E+00 (-0.2525588E-02)
number of electron 674.0000014 magnetization 0.9862826
augmentation part 200.3507708 magnetization 0.8540245
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.129819 electrons x Angstroem
Tr[quadrupol] -14465.895183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction -8.469298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82104E-01 rms(broyden)= 0.81911E-01
rms(prec ) = 0.10345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
18.3301 2.0484 2.0484 1.9568 1.6620 1.6620 1.5865 1.5865 1.1389 1.1389
0.8806 0.8806 0.7855 0.7855 0.5947 0.5947 0.6572 0.6111 0.6111 0.4512
0.4512 0.5162 0.3871 0.3871 0.4118 0.1025 0.3640 0.3385 0.3022 0.2902
0.1619 0.1693 0.1704 0.1758 0.1864 0.2026 0.2026 0.2698 0.2283 0.2480
0.2420 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.18247954
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403710.25741891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74306988
PAW double counting = 65495.78104299 -63875.79714944
entropy T*S EENTRO = -0.00071715
eigenvalues EBANDS = -2494.17735059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.96399758 eV
energy without entropy = -405.96328043 energy(sigma->0) = -405.96375853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12086
total energy-change (2. order) :-0.1079871E+00 (-0.6133128E-03)
number of electron 674.0000014 magnetization 0.8421062
augmentation part 200.3691897 magnetization 0.7911566
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.106123 electrons x Angstroem
Tr[quadrupol] -14465.373342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000329 eV
added-field ion interaction -6.606732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70290E-01 rms(broyden)= 0.70273E-01
rms(prec ) = 0.83362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
18.6763 2.0680 2.0416 2.0416 1.7822 1.7822 1.6643 1.6643 1.1314 1.1314
0.8833 0.8833 0.8061 0.8061 0.5913 0.5913 0.6432 0.6432 0.6489 0.4561
0.4561 0.5024 0.5024 0.4440 0.3927 0.3927 0.1020 0.3343 0.3343 0.3022
0.2812 0.2812 0.1621 0.1693 0.1705 0.1759 0.1864 0.2036 0.2036 0.2286
0.2470 0.2423 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.04520988
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403696.61884871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59384447
PAW double counting = 65489.93866714 -63869.93135540
entropy T*S EENTRO = -0.00098347
eigenvalues EBANDS = -2509.66056474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.07198473 eV
energy without entropy = -406.07100126 energy(sigma->0) = -406.07165690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12164
total energy-change (2. order) :-0.1320250E+00 (-0.6448830E-03)
number of electron 674.0000014 magnetization 1.3701926
augmentation part 200.3860629 magnetization 1.3244042
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.073471 electrons x Angstroem
Tr[quadrupol] -14464.630264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction -4.354774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65442E-01 rms(broyden)= 0.65433E-01
rms(prec ) = 0.71483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
18.6807 2.0210 2.0210 2.3216 2.0715 2.0715 1.6711 1.6711 1.1721 1.1721
0.8826 0.8826 0.8777 0.7637 0.7637 0.5956 0.5956 0.4547 0.4547 0.6004
0.6004 0.6489 0.6067 0.4321 0.3933 0.3933 0.1013 0.3586 0.3586 0.3154
0.3043 0.2876 0.2716 0.2463 0.2427 0.2336 0.2336 0.1615 0.2052 0.2001
0.1863 0.1693 0.1705 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.29733932
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403679.53344962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41733764
PAW double counting = 65486.58561111 -63866.54291404
entropy T*S EENTRO = -0.00087991
eigenvalues EBANDS = -2528.98910032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.20400972 eV
energy without entropy = -406.20312982 energy(sigma->0) = -406.20371642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12930
total energy-change (2. order) :-0.1457910E+00 (-0.1254141E-02)
number of electron 674.0000014 magnetization 1.6130771
augmentation part 200.3984146 magnetization 1.3180016
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.012493 electrons x Angstroem
Tr[quadrupol] -14463.364137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.665963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81530E-01 rms(broyden)= 0.81463E-01
rms(prec ) = 0.86264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8963
8.6067 2.5493 1.8610 1.8610 1.8988 1.5179 1.5179 1.4009 1.4009 1.2101
0.8491 0.8491 0.9241 0.6350 0.6350 0.5865 0.5865 0.4522 0.4522 0.5680
0.5680 0.4852 0.4045 0.1035 0.3488 0.3405 0.3405 0.3106 0.1916 0.1916
0.1610 0.1774 0.1686 0.1712 0.2884 0.2765 0.2512 0.2431 0.2327 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98630345
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403655.07447590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23289219
PAW double counting = 65483.61303810 -63863.47987147
entropy T*S EENTRO = 0.00079829
eigenvalues EBANDS = -2557.19053145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.34980069 eV
energy without entropy = -406.35059897 energy(sigma->0) = -406.35006678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11499
total energy-change (2. order) :-0.3679726E-01 (-0.5095679E-03)
number of electron 674.0000014 magnetization 1.4101675
augmentation part 200.4513443 magnetization 0.8760385
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.021958 electrons x Angstroem
Tr[quadrupol] -14462.735068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.104953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15283E+00 rms(broyden)= 0.15271E+00
rms(prec ) = 0.16282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
8.6213 2.6224 1.8161 1.8161 1.9890 1.5963 1.5963 1.3568 1.3568 1.2360
0.8704 0.8704 0.9249 0.6228 0.6228 0.4573 0.4573 0.5733 0.5733 0.5809
0.5809 0.4531 0.4531 0.1055 0.3417 0.3417 0.3469 0.3105 0.1657 0.1657
0.1689 0.1689 0.1826 0.1826 0.2854 0.2771 0.2195 0.2195 0.2586 0.2420
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75720956
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403643.26155939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18552938
PAW double counting = 65482.92806524 -63862.75324854
entropy T*S EENTRO = -0.00235088
eigenvalues EBANDS = -2570.80228941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.38659795 eV
energy without entropy = -406.38424707 energy(sigma->0) = -406.38581433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11093
total energy-change (2. order) :-0.1425244E-01 (-0.1979756E-03)
number of electron 674.0000014 magnetization 1.3848129
augmentation part 200.5404217 magnetization 0.6841777
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.041598 electrons x Angstroem
Tr[quadrupol] -14462.484836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 1.845014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26418E+00 rms(broyden)= 0.26409E+00
rms(prec ) = 0.28465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8668
8.6806 2.5958 1.8007 1.8007 2.0152 1.5747 1.5747 1.3992 1.3992 1.1844
0.8723 0.8723 0.9251 0.1204 0.6350 0.6350 0.4557 0.4557 0.5635 0.5635
0.5750 0.5750 0.4812 0.4208 0.0945 0.3407 0.3407 0.3419 0.1852 0.1852
0.1596 0.1808 0.1703 0.1687 0.3098 0.2221 0.2221 0.2855 0.2770 0.2593
0.2424 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49723390
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403636.01950453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16955955
PAW double counting = 65484.54076161 -63864.35868659
entropy T*S EENTRO = -0.00451470
eigenvalues EBANDS = -2578.78774574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.40085040 eV
energy without entropy = -406.39633570 energy(sigma->0) = -406.39934550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.5808909E-01 (-0.4122193E-04)
number of electron 674.0000014 magnetization 1.1053372
augmentation part 200.5262798 magnetization 0.4541371
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.039961 electrons x Angstroem
Tr[quadrupol] -14462.501004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.653187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24644E+00 rms(broyden)= 0.24644E+00
rms(prec ) = 0.26574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
8.6717 2.9187 1.7819 1.7819 2.2010 1.5817 1.5817 1.3393 1.3393 0.4831
1.1200 0.8844 0.8844 0.9278 0.6341 0.6341 0.4630 0.4630 0.5937 0.5937
0.5995 0.5995 0.4877 0.4137 0.0986 0.3847 0.3451 0.3451 0.3163 0.1941
0.1941 0.1601 0.1864 0.1782 0.1686 0.1704 0.2941 0.2837 0.2789 0.2540
0.2291 0.2422 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30541134
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403636.31917023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22265195
PAW double counting = 65483.26973574 -63863.08805261
entropy T*S EENTRO = -0.00462203
eigenvalues EBANDS = -2578.29076157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.34276131 eV
energy without entropy = -406.33813928 energy(sigma->0) = -406.34122063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12934
total energy-change (2. order) :-0.1018721E-01 (-0.4064738E-03)
number of electron 674.0000014 magnetization 0.7984856
augmentation part 200.5391167 magnetization 0.2755669
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.060909 electrons x Angstroem
Tr[quadrupol] -14462.105439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 2.338093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25104E+00 rms(broyden)= 0.25103E+00
rms(prec ) = 0.27268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
8.8160 3.1195 2.2211 1.7008 1.7008 1.6877 1.6877 1.3043 1.3043 0.6084
1.1611 0.8983 0.8983 0.9163 0.7097 0.7097 0.5618 0.5618 0.6078 0.4525
0.4525 0.5328 0.5328 0.4989 0.1045 0.3624 0.3624 0.3633 0.3266 0.3266
0.2191 0.2191 0.2992 0.2911 0.2733 0.2150 0.2549 0.2416 0.2449 0.1813
0.1822 0.1636 0.1688 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99025497
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403626.53103195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18701396
PAW double counting = 65478.21254635 -63858.02695662
entropy T*S EENTRO = -0.00473663
eigenvalues EBANDS = -2588.74208471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.35294852 eV
energy without entropy = -406.34821189 energy(sigma->0) = -406.35136964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13321
total energy-change (2. order) : 0.2597335E-02 (-0.5520940E-03)
number of electron 674.0000014 magnetization 0.6955582
augmentation part 200.5445261 magnetization 0.4825193
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.071040 electrons x Angstroem
Tr[quadrupol] -14461.856316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 2.726974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23016E+00 rms(broyden)= 0.23003E+00
rms(prec ) = 0.25592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8263
6.9669 2.5686 1.9045 1.9045 2.3029 1.2637 1.2637 0.5785 1.0441 1.0441
0.8396 0.8396 0.8663 0.7064 0.7064 0.7062 0.7062 0.3591 0.3591 0.5726
0.4961 0.4961 0.4391 0.4391 0.0778 0.3471 0.1596 0.1694 0.1764 0.1764
0.1879 0.1879 0.3291 0.2179 0.2376 0.2600 0.2699 0.2924 0.2924 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.37909685
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403619.75910184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16762632
PAW double counting = 65474.37378003 -63854.20703199
entropy T*S EENTRO = -0.00130397
eigenvalues EBANDS = -2595.86546269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.35035119 eV
energy without entropy = -406.34904722 energy(sigma->0) = -406.34991653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10937
total energy-change (2. order) : 0.2898047E-02 (-0.6617461E-04)
number of electron 674.0000014 magnetization 0.5872658
augmentation part 200.4951922 magnetization 0.4638375
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.061595 electrons x Angstroem
Tr[quadrupol] -14461.960453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction 2.364445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16412E+00 rms(broyden)= 0.16407E+00
rms(prec ) = 0.18406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8261
7.0367 2.8345 2.3541 1.8966 1.8966 1.2564 1.2564 0.5546 1.0473 1.0473
0.8347 0.8347 0.8279 0.8279 0.7060 0.7060 0.6191 0.6191 0.4076 0.4076
0.5125 0.5125 0.4292 0.4292 0.1056 0.3540 0.1617 0.1699 0.1750 0.1750
0.1831 0.2010 0.3251 0.3202 0.2981 0.2981 0.2386 0.2386 0.2406 0.2699
0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01660452
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403622.16491609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15687202
PAW double counting = 65471.65834546 -63851.50377181
entropy T*S EENTRO = 0.00125440
eigenvalues EBANDS = -2593.07388775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.34745314 eV
energy without entropy = -406.34870754 energy(sigma->0) = -406.34787127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11941
total energy-change (2. order) :-0.4433935E-01 (-0.1099811E-03)
number of electron 674.0000014 magnetization 0.3293681
augmentation part 200.4881183 magnetization 0.2875356
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.066506 electrons x Angstroem
Tr[quadrupol] -14461.785651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 2.354531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15147E+00 rms(broyden)= 0.15144E+00
rms(prec ) = 0.17029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
7.1230 3.1460 2.3166 1.9388 1.9388 1.1501 1.1501 1.1334 1.1334 0.4935
0.9538 0.9538 0.8106 0.8106 0.7445 0.7445 0.6129 0.6129 0.5789 0.5789
0.5195 0.5195 0.3860 0.3860 0.4507 0.3484 0.3484 0.1259 0.2995 0.2931
0.2711 0.2690 0.2590 0.2401 0.2310 0.2006 0.1637 0.1637 0.1830 0.1755
0.1755 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00667290
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403619.23604920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10164448
PAW double counting = 65468.26359972 -63848.10317818
entropy T*S EENTRO = 0.00158492
eigenvalues EBANDS = -2595.98811323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.39179249 eV
energy without entropy = -406.39337741 energy(sigma->0) = -406.39232079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13371
total energy-change (2. order) :-0.1984487E-01 (-0.4336924E-03)
number of electron 674.0000014 magnetization 0.2560824
augmentation part 200.4755441 magnetization 0.3941022
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.061186 electrons x Angstroem
Tr[quadrupol] -14461.759445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 2.166164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13404E+00 rms(broyden)= 0.13392E+00
rms(prec ) = 0.15226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
7.3301 3.0707 2.0310 2.0310 2.3350 1.3382 1.3382 0.6949 0.8446 0.8446
0.9912 0.9912 0.8300 0.8300 0.7595 0.7595 0.7332 0.7332 0.4719 0.4719
0.5460 0.5460 0.5304 0.4430 0.4430 0.1075 0.3574 0.3574 0.3086 0.1558
0.1688 0.1688 0.1710 0.1805 0.1825 0.2076 0.2076 0.2918 0.2312 0.2442
0.2631 0.2735 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.81832576
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403618.82541886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06346330
PAW double counting = 65464.93379465 -63844.78041569
entropy T*S EENTRO = -0.00158091
eigenvalues EBANDS = -2596.18185171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.41163736 eV
energy without entropy = -406.41005645 energy(sigma->0) = -406.41111039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12235
total energy-change (2. order) :-0.1569432E-01 (-0.1502101E-03)
number of electron 674.0000014 magnetization 0.2750200
augmentation part 200.4221685 magnetization 0.4133491
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.046632 electrons x Angstroem
Tr[quadrupol] -14461.845286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 1.650917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70323E-01 rms(broyden)= 0.70218E-01
rms(prec ) = 0.81876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
7.3799 3.0199 2.3346 1.9390 1.9390 1.3863 1.3863 1.1206 1.1206 0.4591
1.0171 1.0171 0.8396 0.8396 0.7497 0.7497 0.6793 0.6793 0.5416 0.5416
0.5618 0.5618 0.5207 0.4038 0.4038 0.2953 0.2953 0.3634 0.1376 0.1638
0.1638 0.1674 0.1674 0.1703 0.1846 0.1818 0.3119 0.3037 0.2327 0.2407
0.2886 0.2625 0.2689 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30312443
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403622.11640273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04380309
PAW double counting = 65460.76177522 -63840.60800556
entropy T*S EENTRO = -0.00041496
eigenvalues EBANDS = -2592.37325728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.42733168 eV
energy without entropy = -406.42691672 energy(sigma->0) = -406.42719336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.3560678E-01 (-0.3513240E-04)
number of electron 674.0000014 magnetization 0.0950391
augmentation part 200.4047769 magnetization 0.2084278
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.040850 electrons x Angstroem
Tr[quadrupol] -14461.838321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 1.324332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52517E-01 rms(broyden)= 0.52493E-01
rms(prec ) = 0.60278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
4.8034 2.1926 1.5721 1.5721 1.9050 1.3359 1.3359 1.0483 1.0483 0.9751
0.9751 0.8084 0.8084 0.7676 0.7676 0.1129 0.5916 0.5916 0.5404 0.5404
0.5428 0.5564 0.3743 0.3743 0.3649 0.3224 0.3147 0.1686 0.1686 0.1619
0.1682 0.1728 0.1764 0.2918 0.2557 0.2557 0.2706 0.2528 0.2245 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97655408
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403623.07792588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01228481
PAW double counting = 65461.81419127 -63841.66108983
entropy T*S EENTRO = 0.00002762
eigenvalues EBANDS = -2591.08902663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.46293846 eV
energy without entropy = -406.46296608 energy(sigma->0) = -406.46294767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15481
total energy-change (2. order) :-0.6210499E-02 (-0.9476469E-03)
number of electron 674.0000014 magnetization -0.0058949
augmentation part 200.4037865 magnetization 0.0197622
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.034560 electrons x Angstroem
Tr[quadrupol] -14461.933603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.017311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64616E-01 rms(broyden)= 0.64359E-01
rms(prec ) = 0.69058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7808
5.7916 2.6564 1.5129 1.5129 1.8941 1.3069 1.3069 1.0933 1.0933 0.9630
0.9630 1.0008 0.2465 0.7640 0.7640 0.7097 0.7097 0.5812 0.5812 0.5416
0.5416 0.5491 0.3564 0.3564 0.4201 0.3462 0.3462 0.1427 0.1627 0.1694
0.1694 0.1699 0.1827 0.2316 0.2316 0.2480 0.2480 0.2907 0.2907 0.2920
0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66954669
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403625.06488240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01441796
PAW double counting = 65474.35435899 -63854.19683869
entropy T*S EENTRO = -0.00082228
eigenvalues EBANDS = -2588.80697533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.46914896 eV
energy without entropy = -406.46832668 energy(sigma->0) = -406.46887487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15289
total energy-change (2. order) :-0.6039513E-01 (-0.1037403E-02)
number of electron 674.0000014 magnetization -0.1653938
augmentation part 200.3780749 magnetization -0.0511039
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.036779 electrons x Angstroem
Tr[quadrupol] -14461.517130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.082635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26003E-01 rms(broyden)= 0.25714E-01
rms(prec ) = 0.28454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
6.3240 2.5986 1.4497 1.4497 1.8940 1.3335 1.3335 1.1774 1.1774 1.2833
0.9460 0.9460 0.2602 0.7728 0.7728 0.7576 0.7576 0.5238 0.5238 0.5363
0.5363 0.5741 0.3825 0.3825 0.4913 0.3910 0.3347 0.3347 0.2940 0.2836
0.2836 0.1662 0.1662 0.1609 0.1677 0.1740 0.1841 0.1841 0.2725 0.2435
0.2469 0.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73486590
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403618.31329301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93533711
PAW double counting = 65468.69532904 -63848.54043241
entropy T*S EENTRO = -0.00067230
eigenvalues EBANDS = -2595.60272452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.52954408 eV
energy without entropy = -406.52887178 energy(sigma->0) = -406.52931998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13588
total energy-change (2. order) :-0.4128582E-01 (-0.2151309E-03)
number of electron 674.0000014 magnetization -0.1804268
augmentation part 200.3700390 magnetization -0.0189683
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.025844 electrons x Angstroem
Tr[quadrupol] -14461.460967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.760754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25868E-01 rms(broyden)= 0.25763E-01
rms(prec ) = 0.27468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8080
6.7622 2.5122 1.4087 1.4087 1.9210 1.9210 1.3790 1.3790 1.2109 1.2109
0.9564 0.9564 0.2591 0.7775 0.7775 0.7522 0.7522 0.6578 0.5347 0.5347
0.5433 0.5433 0.5213 0.3505 0.3505 0.3977 0.3485 0.3485 0.1863 0.1863
0.1625 0.1755 0.1755 0.1853 0.1700 0.1714 0.2949 0.2833 0.2833 0.2246
0.2429 0.2742 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41300512
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403618.24337789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89689992
PAW double counting = 65471.02880622 -63850.88843300
entropy T*S EENTRO = -0.00019854
eigenvalues EBANDS = -2595.33957783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.57082990 eV
energy without entropy = -406.57063136 energy(sigma->0) = -406.57076372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13213
total energy-change (2. order) :-0.4574811E-01 (-0.1937963E-03)
number of electron 674.0000014 magnetization -0.1972441
augmentation part 200.3576338 magnetization -0.0623448
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.018292 electrons x Angstroem
Tr[quadrupol] -14461.363055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.538443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23280E-01 rms(broyden)= 0.23264E-01
rms(prec ) = 0.24844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8316
7.4126 2.5709 2.5709 1.4056 1.4056 1.8685 1.3312 1.3312 1.2191 1.2191
0.9740 0.9740 0.2577 0.8436 0.8436 0.7419 0.7419 0.7008 0.5425 0.5425
0.4943 0.4943 0.5343 0.5343 0.3427 0.3427 0.3984 0.3432 0.3432 0.1517
0.1757 0.1757 0.1645 0.1705 0.1705 0.1864 0.2125 0.2125 0.2950 0.2900
0.2900 0.2726 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19070390
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403618.25072744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86833743
PAW double counting = 65480.65250849 -63860.52126653
entropy T*S EENTRO = -0.00092835
eigenvalues EBANDS = -2595.11725161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.61657801 eV
energy without entropy = -406.61564966 energy(sigma->0) = -406.61626856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11697
total energy-change (2. order) :-0.3473858E-01 (-0.4179386E-04)
number of electron 674.0000014 magnetization -0.3256451
augmentation part 200.3509646 magnetization -0.2042725
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.013322 electrons x Angstroem
Tr[quadrupol] -14461.297499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.392153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25174E-01 rms(broyden)= 0.25161E-01
rms(prec ) = 0.27356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
5.7679 2.6915 2.6915 1.2119 1.2119 1.3856 1.3856 1.4032 1.0948 1.0948
0.2212 0.9607 0.8522 0.8522 0.7483 0.7483 0.6127 0.6127 0.5136 0.5136
0.5545 0.4035 0.2931 0.2931 0.3524 0.3524 0.3328 0.1445 0.1656 0.1697
0.1697 0.1806 0.1927 0.2448 0.2448 0.2450 0.2733 0.2733 0.2698 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04441862
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403617.89369987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83750247
PAW double counting = 65483.95871031 -63863.83496643
entropy T*S EENTRO = -0.00127802
eigenvalues EBANDS = -2595.32404978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.65131660 eV
energy without entropy = -406.65003858 energy(sigma->0) = -406.65089059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11955
total energy-change (2. order) :-0.4149738E-01 (-0.5785597E-04)
number of electron 674.0000014 magnetization -0.2758001
augmentation part 200.3576936 magnetization -0.1441557
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.015943 electrons x Angstroem
Tr[quadrupol] -14461.167697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.469304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21407E-01 rms(broyden)= 0.21401E-01
rms(prec ) = 0.23387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
6.0890 2.8040 2.8040 1.2158 1.2158 1.4153 1.4153 1.4272 1.1062 1.1062
0.2215 0.7949 0.7949 0.8865 0.8384 0.8384 0.6486 0.6486 0.5146 0.5146
0.5989 0.4032 0.3371 0.3371 0.3589 0.3589 0.1413 0.1656 0.1702 0.1715
0.1715 0.1917 0.3318 0.3318 0.2469 0.2469 0.2475 0.2475 0.2759 0.2759
0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12156699
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403615.39644191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79592310
PAW double counting = 65483.40684906 -63863.28076477
entropy T*S EENTRO = -0.00144892
eigenvalues EBANDS = -2597.90054362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.69281397 eV
energy without entropy = -406.69136505 energy(sigma->0) = -406.69233100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.1851352E-01 (-0.1816700E-04)
number of electron 674.0000014 magnetization -0.1510966
augmentation part 200.3529948 magnetization -0.0421146
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.014036 electrons x Angstroem
Tr[quadrupol] -14461.176640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.957550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24707E-01 rms(broyden)= 0.24702E-01
rms(prec ) = 0.27153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
6.6781 3.5793 2.4098 1.4438 1.4438 1.2389 1.2389 1.4516 1.1882 1.1882
0.2194 0.8755 0.8755 0.8378 0.8378 0.7696 0.7696 0.5096 0.5096 0.6001
0.6001 0.4812 0.4102 0.3275 0.3275 0.3394 0.3394 0.3359 0.1410 0.1658
0.1703 0.1712 0.1712 0.1913 0.2471 0.2471 0.2175 0.2605 0.2605 0.2638
0.2766 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.60981525
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403615.78595136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78246120
PAW double counting = 65483.26466520 -63863.13924518
entropy T*S EENTRO = -0.00165883
eigenvalues EBANDS = -2598.00345988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.71132749 eV
energy without entropy = -406.70966866 energy(sigma->0) = -406.71077455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11651
total energy-change (2. order) :-0.2457413E-01 (-0.3800845E-04)
number of electron 674.0000014 magnetization -0.0118797
augmentation part 200.3545251 magnetization 0.0575016
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.013124 electrons x Angstroem
Tr[quadrupol] -14461.144664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 1.130263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22073E-01 rms(broyden)= 0.22069E-01
rms(prec ) = 0.24362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
6.7894 5.6041 2.2452 1.4534 1.4534 1.2389 1.2389 1.5127 1.2243 1.2243
0.2186 0.9170 0.9170 0.8493 0.8493 0.7538 0.7538 0.4819 0.4819 0.5971
0.5971 0.5394 0.5394 0.4152 0.3455 0.3455 0.3337 0.3337 0.3302 0.1413
0.1682 0.1682 0.1709 0.1752 0.1752 0.1925 0.2448 0.2448 0.2650 0.2650
0.2520 0.2651 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78252887
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403615.42601867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76372873
PAW double counting = 65483.46940410 -63863.34118581
entropy T*S EENTRO = -0.00189060
eigenvalues EBANDS = -2598.54451433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.73590162 eV
energy without entropy = -406.73401102 energy(sigma->0) = -406.73527142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11306
total energy-change (2. order) :-0.1555578E-01 (-0.3260719E-04)
number of electron 674.0000014 magnetization 0.1229415
augmentation part 200.3530572 magnetization 0.1563242
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.011549 electrons x Angstroem
Tr[quadrupol] -14461.170783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 1.063558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21272E-01 rms(broyden)= 0.21270E-01
rms(prec ) = 0.23012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
8.8807 6.2609 2.2107 1.2457 1.2457 1.4479 1.4479 1.6262 1.2468 1.2468
1.0065 0.8778 0.8778 0.9233 0.2135 0.7185 0.7185 0.7063 0.6060 0.6060
0.4895 0.4895 0.5216 0.4148 0.3417 0.3417 0.3336 0.3336 0.3436 0.3436
0.1358 0.1950 0.1726 0.1726 0.1675 0.1675 0.1695 0.2486 0.2486 0.2423
0.2620 0.2620 0.2622 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71582495
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.36996932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75465003
PAW double counting = 65482.84924117 -63862.71905273
entropy T*S EENTRO = -0.00199286
eigenvalues EBANDS = -2597.54220475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.75145740 eV
energy without entropy = -406.74946454 energy(sigma->0) = -406.75079311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11087
total energy-change (2. order) :-0.1077132E-01 (-0.3432761E-04)
number of electron 674.0000014 magnetization 0.0440204
augmentation part 200.3539671 magnetization 0.0362093
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.011509 electrons x Angstroem
Tr[quadrupol] -14461.164638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 1.059890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19130E-01 rms(broyden)= 0.19124E-01
rms(prec ) = 0.20494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
6.6850 4.8743 1.8023 1.8023 1.2127 1.2127 1.3129 1.0770 1.0770 1.1263
0.8518 0.8518 0.2102 0.8321 0.8321 0.5315 0.5315 0.6827 0.6247 0.6247
0.5428 0.5428 0.4106 0.4106 0.1248 0.1975 0.1975 0.1831 0.1687 0.1687
0.1701 0.1957 0.3472 0.3391 0.3070 0.3070 0.2549 0.2591 0.2722 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71215658
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.54627110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74624203
PAW double counting = 65482.75974791 -63862.62846334
entropy T*S EENTRO = -0.00210039
eigenvalues EBANDS = -2597.36558652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.76222873 eV
energy without entropy = -406.76012833 energy(sigma->0) = -406.76152859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9069
total energy-change (2. order) :-0.4687316E-03 (-0.7059055E-05)
number of electron 674.0000014 magnetization 0.0612710
augmentation part 200.3610935 magnetization 0.0723468
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.011989 electrons x Angstroem
Tr[quadrupol] -14461.148745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 1.104084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14228E-01 rms(broyden)= 0.14222E-01
rms(prec ) = 0.15283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
7.1193 5.0474 1.8023 1.8023 1.2181 1.2181 1.3116 1.1434 1.0475 1.0475
0.2184 0.8557 0.8557 0.8385 0.8385 0.6552 0.6552 0.6738 0.5364 0.5364
0.5409 0.5409 0.4415 0.4415 0.1263 0.2089 0.2089 0.3425 0.3425 0.3250
0.3068 0.2868 0.2637 0.2637 0.2587 0.2438 0.1832 0.1832 0.1699 0.1699
0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75635087
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403615.46793248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73949212
PAW double counting = 65482.20534817 -63862.07711016
entropy T*S EENTRO = -0.00207076
eigenvalues EBANDS = -2598.47882133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.76269746 eV
energy without entropy = -406.76062670 energy(sigma->0) = -406.76200720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7326
total energy-change (2. order) :-0.1583428E-02 (-0.2314546E-05)
number of electron 674.0000014 magnetization 0.0670255
augmentation part 200.3614017 magnetization 0.0716929
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.011822 electrons x Angstroem
Tr[quadrupol] -14461.155603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 1.088726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13546E-01 rms(broyden)= 0.13545E-01
rms(prec ) = 0.14075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8891
8.0455 5.1220 1.8874 1.8874 1.2000 1.2000 1.3829 1.2711 1.0502 1.0502
0.2204 0.8936 0.8936 0.7480 0.7480 0.8406 0.7487 0.6803 0.5208 0.5208
0.5848 0.5848 0.5307 0.4183 0.1268 0.2184 0.2184 0.1768 0.1768 0.1649
0.1702 0.1702 0.1829 0.3447 0.3447 0.3346 0.3159 0.2536 0.2577 0.2883
0.2883 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74099248
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403615.65331682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73887468
PAW double counting = 65482.21905827 -63862.09045844
entropy T*S EENTRO = -0.00210143
eigenvalues EBANDS = -2598.27937572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.76428088 eV
energy without entropy = -406.76217946 energy(sigma->0) = -406.76358041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7818
total energy-change (2. order) :-0.2542537E-02 (-0.3794256E-05)
number of electron 674.0000014 magnetization 0.0606584
augmentation part 200.3622602 magnetization 0.0608644
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.011071 electrons x Angstroem
Tr[quadrupol] -14461.158552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.986523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12910E-01 rms(broyden)= 0.12909E-01
rms(prec ) = 0.13304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
8.1860 5.1285 2.0925 1.8750 1.2263 1.2263 1.5094 1.2991 1.1206 1.1206
0.2368 0.9450 0.9450 0.7886 0.7886 0.8281 0.7122 0.6841 0.5351 0.5351
0.5850 0.5850 0.5335 0.4649 0.3880 0.3480 0.3480 0.1261 0.3303 0.3048
0.2103 0.2103 0.2844 0.2679 0.2679 0.2604 0.2541 0.1821 0.1762 0.1762
0.1653 0.1701 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63879069
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403615.61502457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73449100
PAW double counting = 65481.28371791 -63861.15479122
entropy T*S EENTRO = -0.00210005
eigenvalues EBANDS = -2598.21395328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.76682342 eV
energy without entropy = -406.76472337 energy(sigma->0) = -406.76612341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7243
total energy-change (2. order) :-0.1386911E-02 (-0.2704135E-05)
number of electron 674.0000014 magnetization 0.0500729
augmentation part 200.3611817 magnetization 0.0482585
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.009616 electrons x Angstroem
Tr[quadrupol] -14461.170063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.856836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13345E-01 rms(broyden)= 0.13342E-01
rms(prec ) = 0.13934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
8.3431 5.0815 2.3484 1.7982 1.7982 1.2767 1.2767 1.3600 1.1396 1.1396
0.2777 1.0535 0.8117 0.8117 0.9540 0.8186 0.7821 0.5573 0.5573 0.6559
0.6076 0.5856 0.5856 0.4921 0.3832 0.3576 0.3576 0.1312 0.3471 0.1980
0.1980 0.3306 0.3075 0.2836 0.2766 0.2766 0.2564 0.2502 0.1846 0.1694
0.1694 0.1678 0.1745 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50910368
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403615.79895195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73168047
PAW double counting = 65480.46966004 -63860.33948158
entropy T*S EENTRO = -0.00211899
eigenvalues EBANDS = -2597.90014811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.76821033 eV
energy without entropy = -406.76609135 energy(sigma->0) = -406.76750400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7236
total energy-change (2. order) :-0.1556953E-02 (-0.2543519E-05)
number of electron 674.0000014 magnetization 0.0322647
augmentation part 200.3609486 magnetization 0.0305930
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.008265 electrons x Angstroem
Tr[quadrupol] -14461.189272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.736486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12620E-01 rms(broyden)= 0.12618E-01
rms(prec ) = 0.13173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
8.1042 3.8571 2.0900 2.0900 1.4794 1.4794 0.3579 0.9383 0.9383 1.1249
0.7916 0.7916 0.9026 0.8525 0.7682 0.7682 0.7496 0.6625 0.6625 0.0866
0.5402 0.5402 0.4571 0.4571 0.4201 0.1855 0.1855 0.1655 0.1708 0.1744
0.1975 0.3097 0.3097 0.2437 0.3364 0.3234 0.3234 0.2595 0.2928 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38875472
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.18895304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73052044
PAW double counting = 65480.57537850 -63860.44528397
entropy T*S EENTRO = -0.00212261
eigenvalues EBANDS = -2597.39010743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.76976729 eV
energy without entropy = -406.76764468 energy(sigma->0) = -406.76905975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6751
total energy-change (2. order) :-0.7743483E-03 (-0.1045290E-05)
number of electron 674.0000014 magnetization 0.0256804
augmentation part 200.3597531 magnetization 0.0288963
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.007518 electrons x Angstroem
Tr[quadrupol] -14461.188953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.647471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13264E-01 rms(broyden)= 0.13264E-01
rms(prec ) = 0.14063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
8.1724 3.8553 2.1437 2.1437 1.4953 1.4953 1.0552 1.0552 0.3900 1.1375
0.7467 0.7467 0.9052 0.8562 0.8562 0.7223 0.7223 0.6485 0.6485 0.5359
0.5359 0.5011 0.5011 0.0882 0.4400 0.1653 0.1693 0.1744 0.1889 0.1889
0.2177 0.2177 0.3110 0.3110 0.3425 0.3361 0.3232 0.2571 0.2996 0.2797
0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29974056
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.24496456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72900074
PAW double counting = 65480.51935629 -63860.38974188
entropy T*S EENTRO = -0.00212155
eigenvalues EBANDS = -2597.24385733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77054163 eV
energy without entropy = -406.76842008 energy(sigma->0) = -406.76983445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6533
total energy-change (2. order) :-0.6890125E-03 (-0.8121398E-06)
number of electron 674.0000014 magnetization 0.0110930
augmentation part 200.3605869 magnetization 0.0168750
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.007643 electrons x Angstroem
Tr[quadrupol] -14461.193190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.658288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12068E-01 rms(broyden)= 0.12068E-01
rms(prec ) = 0.12729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8945
8.1635 4.0035 2.2097 2.2097 1.5187 1.5187 1.1916 1.1916 0.3939 1.1661
0.5849 0.5849 0.8971 0.8971 0.8497 0.7998 0.7998 0.7069 0.7069 0.5768
0.5768 0.5590 0.5590 0.0888 0.4701 0.3801 0.1786 0.1786 0.1655 0.1694
0.1754 0.1897 0.3079 0.3079 0.3361 0.3241 0.3241 0.2340 0.2434 0.2618
0.2754 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31055712
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.23564031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72794654
PAW double counting = 65480.42140659 -63860.29180030
entropy T*S EENTRO = -0.00211407
eigenvalues EBANDS = -2597.26363232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77123065 eV
energy without entropy = -406.76911658 energy(sigma->0) = -406.77052596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7092
total energy-change (2. order) :-0.8599544E-03 (-0.1771896E-05)
number of electron 674.0000014 magnetization 0.0042655
augmentation part 200.3618194 magnetization 0.0153580
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.007779 electrons x Angstroem
Tr[quadrupol] -14461.190413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.693189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10342E-01 rms(broyden)= 0.10342E-01
rms(prec ) = 0.10894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9110
8.1578 4.0803 2.3342 2.3342 1.4001 1.4001 1.5389 1.5389 1.2424 0.3530
0.6905 0.6905 0.9416 0.8332 0.8332 0.8470 0.8470 0.7953 0.6979 0.6979
0.5733 0.5733 0.5350 0.4639 0.0924 0.3910 0.1655 0.1691 0.1691 0.1820
0.1820 0.1810 0.2901 0.2901 0.3536 0.3360 0.3274 0.3153 0.2344 0.2540
0.2658 0.2843 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34545792
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.06056525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72640750
PAW double counting = 65480.43418674 -63860.30512152
entropy T*S EENTRO = -0.00210511
eigenvalues EBANDS = -2597.47239699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77209060 eV
energy without entropy = -406.76998550 energy(sigma->0) = -406.77138890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7514
total energy-change (2. order) :-0.8425592E-03 (-0.3179443E-05)
number of electron 674.0000014 magnetization 0.0085762
augmentation part 200.3634860 magnetization 0.0188713
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.008453 electrons x Angstroem
Tr[quadrupol] -14461.177535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.400146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77536E-02 rms(broyden)= 0.77501E-02
rms(prec ) = 0.80304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
8.0965 3.9131 3.0008 3.0008 1.5947 1.4523 1.4523 1.1717 1.1717 0.3639
0.6515 0.6515 1.0171 0.9338 0.8612 0.8612 0.7500 0.7500 0.7502 0.7502
0.5587 0.5587 0.5215 0.4867 0.0871 0.4037 0.4037 0.3050 0.3050 0.1657
0.1685 0.1698 0.1732 0.1868 0.1868 0.3402 0.3273 0.3181 0.2526 0.2526
0.2656 0.2969 0.2969 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05241483
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.11201912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72619135
PAW double counting = 65480.60443268 -63860.47534917
entropy T*S EENTRO = -0.00210895
eigenvalues EBANDS = -2597.12854089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77293316 eV
energy without entropy = -406.77082422 energy(sigma->0) = -406.77223018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6817
total energy-change (2. order) :-0.5823541E-03 (-0.1883871E-05)
number of electron 674.0000014 magnetization 0.0162729
augmentation part 200.3632707 magnetization 0.0227627
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.007286 electrons x Angstroem
Tr[quadrupol] -14461.182383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.214482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72002E-02 rms(broyden)= 0.71970E-02
rms(prec ) = 0.76589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
7.8179 3.4308 3.4308 3.0175 1.8831 0.6191 1.2339 1.2339 1.1092 0.9077
0.9077 0.9596 0.9055 0.5571 0.5571 0.7387 0.6970 0.6970 0.7015 0.6259
0.0632 0.4583 0.4583 0.4143 0.3625 0.3625 0.2139 0.2139 0.3296 0.3167
0.3167 0.2936 0.2814 0.2674 0.2323 0.1776 0.1776 0.1731 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86675144
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.32897991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72585387
PAW double counting = 65480.47181568 -63860.34260857
entropy T*S EENTRO = -0.00211792
eigenvalues EBANDS = -2596.72627620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77351552 eV
energy without entropy = -406.77139759 energy(sigma->0) = -406.77280954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6727
total energy-change (2. order) :-0.2314893E-03 (-0.1835618E-05)
number of electron 674.0000014 magnetization 0.0185818
augmentation part 200.3635658 magnetization 0.0190549
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.006906 electrons x Angstroem
Tr[quadrupol] -14461.186072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.162079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60783E-02 rms(broyden)= 0.60721E-02
rms(prec ) = 0.65874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9529
7.6672 3.9353 3.9353 2.7808 2.0356 0.6133 1.3919 0.7053 0.7053 0.9213
0.9213 1.0898 1.0399 1.0062 0.9823 0.7769 0.7151 0.7151 0.6578 0.5788
0.0593 0.4813 0.4813 0.4203 0.4203 0.3895 0.1932 0.1932 0.1724 0.1724
0.1731 0.1678 0.1678 0.3521 0.3200 0.3263 0.2550 0.2964 0.2849 0.2849
0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81434876
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.43432219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72591958
PAW double counting = 65480.52423354 -63860.39416738
entropy T*S EENTRO = -0.00212622
eigenvalues EBANDS = -2596.56967921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77374700 eV
energy without entropy = -406.77162079 energy(sigma->0) = -406.77303827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6715
total energy-change (2. order) :-0.2597792E-03 (-0.1555101E-05)
number of electron 674.0000014 magnetization 0.0179266
augmentation part 200.3644560 magnetization 0.0156616
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.006700 electrons x Angstroem
Tr[quadrupol] -14461.189254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.177235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45553E-02 rms(broyden)= 0.45502E-02
rms(prec ) = 0.50175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
7.3315 4.3424 4.3424 2.8835 2.1757 1.4656 0.4537 0.9086 0.9086 1.0961
1.0862 1.0862 0.9331 0.9331 0.8612 0.8612 0.7094 0.7094 0.6531 0.0658
0.5596 0.5596 0.4889 0.4889 0.4809 0.4014 0.1563 0.1563 0.2025 0.1837
0.1731 0.1680 0.1680 0.3521 0.2566 0.2699 0.3009 0.3009 0.3284 0.3163
0.2900 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82950496
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.42767469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72583996
PAW double counting = 65480.59472456 -63860.46492179
entropy T*S EENTRO = -0.00211958
eigenvalues EBANDS = -2596.59140631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77400678 eV
energy without entropy = -406.77188720 energy(sigma->0) = -406.77330026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5819
total energy-change (2. order) :-0.6941608E-04 (-0.6791497E-06)
number of electron 674.0000014 magnetization 0.0161255
augmentation part 200.3650728 magnetization 0.0136459
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.006902 electrons x Angstroem
Tr[quadrupol] -14461.189440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.203169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34563E-02 rms(broyden)= 0.34545E-02
rms(prec ) = 0.37504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
6.6436 6.6436 4.0933 3.0389 2.1937 1.5240 0.4809 1.0158 1.0158 1.1352
1.1352 1.0536 0.7738 0.7738 0.9229 0.8458 0.7188 0.7188 0.7153 0.0678
0.5646 0.5646 0.5701 0.5091 0.5091 0.4180 0.1475 0.1569 0.2025 0.1820
0.1730 0.1675 0.1682 0.3583 0.3414 0.3129 0.3129 0.3257 0.2540 0.2704
0.2923 0.2923 0.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85543812
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.37169530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72573634
PAW double counting = 65480.54781963 -63860.41810442
entropy T*S EENTRO = -0.00211444
eigenvalues EBANDS = -2596.67320223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77407620 eV
energy without entropy = -406.77196176 energy(sigma->0) = -406.77337139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5388
total energy-change (2. order) : 0.4115739E-04 (-0.4340493E-06)
number of electron 674.0000014 magnetization 0.0128975
augmentation part 200.3655484 magnetization 0.0107571
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.007059 electrons x Angstroem
Tr[quadrupol] -14461.187217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.207788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26413E-02 rms(broyden)= 0.26403E-02
rms(prec ) = 0.28490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0147
6.9551 6.9551 4.2962 3.0422 2.1920 1.5294 0.4940 1.1523 1.1523 1.2813
0.6926 0.6926 1.0768 1.0187 1.0187 0.8820 0.7464 0.7464 0.7308 0.6584
0.6584 0.5263 0.5092 0.5092 0.0684 0.4058 0.4058 0.1706 0.1706 0.1664
0.1676 0.1725 0.2023 0.1847 0.3558 0.3558 0.3256 0.2529 0.2910 0.2910
0.2687 0.2765 0.2916 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86005727
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.30000851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72570432
PAW double counting = 65480.51291049 -63860.38333515
entropy T*S EENTRO = -0.00210785
eigenvalues EBANDS = -2596.74930173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77403504 eV
energy without entropy = -406.77192719 energy(sigma->0) = -406.77333243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4865
total energy-change (2. order) :-0.1449792E-04 (-0.2979156E-06)
number of electron 674.0000014 magnetization 0.0078943
augmentation part 200.3656801 magnetization 0.0059479
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.006690 electrons x Angstroem
Tr[quadrupol] -14461.174568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.017282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22886E-02 rms(broyden)= 0.22876E-02
rms(prec ) = 0.26409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
7.0430 4.0766 4.0766 2.9562 1.9383 1.3548 1.2942 1.2942 0.4011 0.8229
0.8229 1.0227 0.8835 0.8835 0.8466 0.8466 0.7243 0.6970 0.5716 0.5716
0.5777 0.0508 0.4401 0.3994 0.3641 0.1657 0.1657 0.2021 0.1860 0.1744
0.1670 0.1673 0.3424 0.2502 0.3258 0.3151 0.2674 0.2790 0.2920 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66955115
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.22952449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72572448
PAW double counting = 65480.53729508 -63860.40794256
entropy T*S EENTRO = -0.00210722
eigenvalues EBANDS = -2596.62909208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77404954 eV
energy without entropy = -406.77194232 energy(sigma->0) = -406.77334713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4585
total energy-change (2. order) : 0.1028922E-04 (-0.2611758E-06)
number of electron 674.0000014 magnetization 0.0065940
augmentation part 200.3663101 magnetization 0.0062548
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.006874 electrons x Angstroem
Tr[quadrupol] -14461.166050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.064278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13924E-02 rms(broyden)= 0.13911E-02
rms(prec ) = 0.16040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
7.5965 3.5947 3.5242 3.5242 1.9412 1.9412 0.4050 1.2999 1.2999 0.8302
0.8302 1.0495 0.8866 0.8866 0.8830 0.8830 0.7409 0.6941 0.0508 0.5797
0.5797 0.5791 0.4863 0.4082 0.1699 0.1699 0.1743 0.1669 0.1673 0.1853
0.2032 0.3646 0.3702 0.2504 0.3359 0.3227 0.3146 0.2639 0.2949 0.2910
0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58799182
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.13029126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72569955
PAW double counting = 65480.48683678 -63860.35769553
entropy T*S EENTRO = -0.00210063
eigenvalues EBANDS = -2596.64652609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77403925 eV
energy without entropy = -406.77193862 energy(sigma->0) = -406.77333904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4057
total energy-change (2. order) :-0.1463741E-03 (-0.1506892E-06)
number of electron 674.0000014 magnetization 0.0054897
augmentation part 200.3666098 magnetization 0.0053955
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 0.007092 electrons x Angstroem
Tr[quadrupol] -14461.162314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.087477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10090E-02 rms(broyden)= 0.10078E-02
rms(prec ) = 0.10710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
7.9064 3.8052 3.8052 3.4294 2.2826 1.9281 0.4097 1.3480 0.7601 0.7601
1.2232 1.1179 0.9694 0.8934 0.8934 0.8900 0.7985 0.0398 0.6706 0.6706
0.5658 0.5658 0.5891 0.4335 0.3976 0.1672 0.1672 0.1833 0.1739 0.1669
0.1673 0.2035 0.3644 0.2508 0.3389 0.3287 0.3139 0.3139 0.2645 0.2945
0.2903 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56479288
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.09482104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72568226
PAW double counting = 65480.45196186 -63860.32295208
entropy T*S EENTRO = -0.00209644
eigenvalues EBANDS = -2596.65879917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77418563 eV
energy without entropy = -406.77208918 energy(sigma->0) = -406.77348681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3775
total energy-change (2. order) :-0.9314937E-04 (-0.1078333E-06)
number of electron 674.0000014 magnetization 0.0038644
augmentation part 200.3667276 magnetization 0.0039005
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 0.007218 electrons x Angstroem
Tr[quadrupol] -14461.159274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.089032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89989E-03 rms(broyden)= 0.89894E-03
rms(prec ) = 0.94418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
7.8827 4.0148 4.0148 3.4421 2.5678 1.9372 1.4275 0.4274 1.2034 1.2034
0.7773 0.7773 1.0243 0.8845 0.8845 0.8458 0.8458 0.7447 0.7030 0.5833
0.5522 0.5522 0.0410 0.4723 0.4397 0.3865 0.1660 0.1660 0.1833 0.1738
0.1667 0.1674 0.2032 0.3645 0.3315 0.3315 0.2510 0.3123 0.3060 0.2645
0.2923 0.2876 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56323691
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.05814762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72565443
PAW double counting = 65480.42920402 -63860.30020084
entropy T*S EENTRO = -0.00209453
eigenvalues EBANDS = -2596.69397724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77427877 eV
energy without entropy = -406.77218424 energy(sigma->0) = -406.77358060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4069
total energy-change (2. order) :-0.3134453E-04 (-0.9661550E-07)
number of electron 674.0000014 magnetization 0.0024616
augmentation part 200.3669769 magnetization 0.0026179
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.007313 electrons x Angstroem
Tr[quadrupol] -14461.159577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.046567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62457E-03 rms(broyden)= 0.62300E-03
rms(prec ) = 0.64427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
7.8686 4.5417 4.5417 3.1365 2.7662 1.9257 1.4649 0.4706 1.2554 1.2554
0.8342 0.8342 1.0580 0.9262 0.9262 0.7753 0.7753 0.7686 0.6461 0.6461
0.6983 0.0392 0.5821 0.5558 0.4442 0.3993 0.1636 0.1636 0.1816 0.1730
0.1664 0.1671 0.2021 0.3634 0.3634 0.3352 0.2501 0.2611 0.3161 0.3161
0.2718 0.2922 0.2959 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60570202
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.03042670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72567342
PAW double counting = 65480.40465524 -63860.27570685
entropy T*S EENTRO = -0.00209229
eigenvalues EBANDS = -2596.76416107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77431012 eV
energy without entropy = -406.77221783 energy(sigma->0) = -406.77361269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3563
total energy-change (2. order) :-0.4587150E-04 (-0.6063138E-07)
number of electron 674.0000014 magnetization 0.0014740
augmentation part 200.3671262 magnetization 0.0018424
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.007393 electrons x Angstroem
Tr[quadrupol] -14461.159984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.002959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46299E-03 rms(broyden)= 0.46113E-03
rms(prec ) = 0.46951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
6.8262 4.6968 4.6968 2.4957 2.4957 1.4732 1.4065 1.4065 0.4517 0.7486
0.7486 1.0015 1.0015 0.8934 0.8106 0.7285 0.7285 0.7186 0.0488 0.5899
0.4948 0.4800 0.4800 0.4020 0.1710 0.1710 0.2043 0.1673 0.1680 0.1753
0.1848 0.3475 0.3253 0.3155 0.3114 0.3022 0.2798 0.2633 0.2648 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64931032
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.00642592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72564401
PAW double counting = 65480.37885932 -63860.24990864
entropy T*S EENTRO = -0.00209020
eigenvalues EBANDS = -2596.83179098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77435599 eV
energy without entropy = -406.77226579 energy(sigma->0) = -406.77365926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3545
total energy-change (2. order) :-0.3552350E-04 (-0.6277288E-07)
number of electron 674.0000014 magnetization 0.0008942
augmentation part 200.3671643 magnetization 0.0011480
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.007364 electrons x Angstroem
Tr[quadrupol] -14461.161281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.040994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33851E-03 rms(broyden)= 0.33582E-03
rms(prec ) = 0.35897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
6.7819 4.9447 4.9447 2.4767 2.4767 1.5649 1.4578 1.4578 0.4561 0.7678
0.7678 1.0386 0.9509 0.8939 0.8387 0.7953 0.7101 0.7101 0.6342 0.0447
0.5572 0.4816 0.4816 0.3932 0.3703 0.1735 0.1735 0.1667 0.1686 0.1727
0.2043 0.1840 0.3482 0.3127 0.3127 0.3170 0.3022 0.2790 0.2664 0.2664
0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69326336
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.00148438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72567577
PAW double counting = 65480.36177664 -63860.23282921
entropy T*S EENTRO = -0.00208998
eigenvalues EBANDS = -2596.88074982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77439151 eV
energy without entropy = -406.77230153 energy(sigma->0) = -406.77369485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2905
total energy-change (2. order) :-0.1542413E-04 (-0.2671702E-07)
number of electron 674.0000014 magnetization 0.0007122
augmentation part 200.3672069 magnetization 0.0009945
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.007349 electrons x Angstroem
Tr[quadrupol] -14461.162282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.062840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25511E-03 rms(broyden)= 0.25190E-03
rms(prec ) = 0.27439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
6.7093 5.5441 4.9962 2.3722 2.3722 1.6492 1.5397 1.5397 0.4439 0.7667
0.7667 1.1825 0.9379 0.9379 0.8928 0.8129 0.7644 0.7644 0.7054 0.0516
0.5592 0.4946 0.4946 0.4651 0.3950 0.1737 0.1737 0.2042 0.1734 0.1667
0.1689 0.1844 0.3553 0.3442 0.3124 0.3124 0.3172 0.2929 0.2801 0.2679
0.2604 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71510912
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.00381028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72567926
PAW double counting = 65480.34371950 -63860.21477401
entropy T*S EENTRO = -0.00208956
eigenvalues EBANDS = -2596.90028706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77440694 eV
energy without entropy = -406.77231738 energy(sigma->0) = -406.77371042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.2006514E-04 (-0.1447194E-07)
number of electron 674.0000014 magnetization 0.0008230
augmentation part 200.3672260 magnetization 0.0009836
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.007317 electrons x Angstroem
Tr[quadrupol] -14461.162649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.062568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18232E-03 rms(broyden)= 0.17788E-03
rms(prec ) = 0.18507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
6.7615 5.5635 5.5635 2.3146 2.3146 2.3354 1.5344 1.5344 1.3779 0.4414
0.7660 0.7660 0.9619 0.9619 0.8976 0.8147 0.8147 0.8111 0.6767 0.5684
0.5256 0.5256 0.0533 0.4608 0.4298 0.3935 0.1736 0.1736 0.2039 0.1667
0.1740 0.1690 0.1830 0.3480 0.3199 0.3199 0.3132 0.3132 0.2906 0.2800
0.2679 0.2611 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71483689
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.02070130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72574763
PAW double counting = 65480.33678202 -63860.20788288
entropy T*S EENTRO = -0.00208936
eigenvalues EBANDS = -2596.88316611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77442700 eV
energy without entropy = -406.77233765 energy(sigma->0) = -406.77373055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2329
total energy-change (2. order) :-0.1367916E-04 (-0.5685500E-08)
number of electron 674.0000014 magnetization 0.0006675
augmentation part 200.3671897 magnetization 0.0006535
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.007273 electrons x Angstroem
Tr[quadrupol] -14461.162193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.040489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17109E-03 rms(broyden)= 0.16643E-03
rms(prec ) = 0.17298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0362
6.6638 6.3510 5.1692 2.5560 2.3378 2.3378 1.5574 1.5574 1.3887 0.3970
0.7233 0.7233 0.9504 0.9504 0.9565 0.8209 0.8209 0.8085 0.6525 0.6525
0.6679 0.5729 0.0485 0.4808 0.4808 0.1733 0.1733 0.1665 0.1740 0.1690
0.2019 0.1834 0.3785 0.3777 0.3505 0.3135 0.3135 0.3159 0.3159 0.2891
0.2806 0.2679 0.2602 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69275787
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.04252839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72580941
PAW double counting = 65480.33118019 -63860.20231471
entropy T*S EENTRO = -0.00208991
eigenvalues EBANDS = -2596.83930124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77444068 eV
energy without entropy = -406.77235078 energy(sigma->0) = -406.77374405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.4638503E-05 (-0.4752323E-08)
number of electron 674.0000014 magnetization 0.0006675
augmentation part 200.3671897 magnetization 0.0006535
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.007237 electrons x Angstroem
Tr[quadrupol] -14461.161517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.018696 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67096520
Ewald energy TEWEN = 353771.61141279
-Hartree energ DENC = -403616.05456998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72583693
PAW double counting = 65480.32613903 -63860.19730710
entropy T*S EENTRO = -0.00209012
eigenvalues EBANDS = -2596.80546539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77444532 eV
energy without entropy = -406.77235521 energy(sigma->0) = -406.77374862
--------------------------------------------------------------------------------------------------------
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 -73.9408 2 -73.9337 3 -73.9397 4 -73.9296 5 -73.9339
6 -73.9232 7 -73.9348 8 -73.9314 9 -73.9301 10 -73.9370
11 -73.9417 12 -73.9371 13 -73.9297 14 -73.9351 15 -73.9347
16 -73.9305 17 -74.4422 18 -74.4339 19 -74.4370 20 -74.4181
21 -74.4347 22 -74.4226 23 -74.4358 24 -74.4384 25 -74.4321
26 -74.4311 27 -74.4198 28 -74.4214 29 -74.4504 30 -74.4480
31 -74.4232 32 -74.4482 33 -74.4005 34 -74.3718 35 -74.4407
36 -74.4108 37 -74.4052 38 -74.4096 39 -74.4120 40 -74.4108
41 -74.4060 42 -74.3957 43 -74.4018 44 -74.4090 45 -74.3998
46 -74.4116 47 -74.4205 48 -74.4106 49 -73.9221 50 -73.8788
51 -73.9618 52 -73.9153 53 -73.8510 54 -73.8934 55 -73.8722
56 -73.9082 57 -73.8829 58 -73.8792 59 -73.8854 60 -73.9146
61 -73.9045 62 -73.8808 63 -73.9004 64 -73.9050 65 -38.1155
66 -42.0811 67 -41.5457 68 -42.1384 69 -77.6787 70 -76.9693
71 -76.5245 72 -77.0953 73 -95.3846
E-fermi : -0.2417 XC(G=0): -5.1365 alpha+bet : -5.3838
Fermi energy: -0.2417333124
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.8487 1.00000
2 -23.1766 1.00000
3 -22.3903 1.00000
4 -21.3841 1.00000
5 -12.9420 1.00000
6 -9.8839 1.00000
7 -9.8660 1.00000
8 -9.2151 1.00000
9 -9.1023 1.00000
10 -8.5137 1.00000
11 -8.0329 1.00000
12 -8.0304 1.00000
13 -8.0298 1.00000
14 -8.0223 1.00000
15 -8.0212 1.00000
16 -8.0159 1.00000
17 -7.4706 1.00000
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19 -7.3334 1.00000
20 -7.0988 1.00000
21 -7.0947 1.00000
22 -7.0938 1.00000
23 -6.9976 1.00000
24 -6.9522 1.00000
25 -6.9509 1.00000
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27 -6.9487 1.00000
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31 -6.9398 1.00000
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34 -6.4893 1.00000
35 -6.4887 1.00000
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38 -6.1996 1.00000
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94 -5.1473 1.00000
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240 -2.2806 1.00000
241 -2.2338 1.00000
242 -2.1908 1.00000
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244 -2.1774 1.00000
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256 -1.8083 1.00000
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260 -1.7931 1.00000
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263 -1.7580 1.00000
264 -1.7570 1.00000
265 -1.7536 1.00000
266 -1.7519 1.00000
267 -1.7286 1.00000
268 -1.6112 1.00000
269 -1.5967 1.00000
270 -1.5939 1.00000
271 -1.5834 1.00000
272 -1.5772 1.00000
273 -1.5737 1.00000
274 -1.5428 1.00000
275 -1.5352 1.00000
276 -1.5126 1.00000
277 -1.5078 1.00000
278 -1.5041 1.00000
279 -1.4776 1.00000
280 -1.4649 1.00000
281 -1.4614 1.00000
282 -1.4587 1.00000
283 -1.4551 1.00000
284 -1.4532 1.00000
285 -1.4502 1.00000
286 -1.4376 1.00000
287 -1.3274 1.00000
288 -1.3160 1.00000
289 -1.3135 1.00000
290 -1.3094 1.00000
291 -1.3045 1.00000
292 -1.3021 1.00000
293 -1.2861 1.00000
294 -1.1964 1.00000
295 -1.1899 1.00000
296 -1.1844 1.00000
297 -1.0294 1.00000
298 -1.0141 1.00000
299 -0.9918 1.00000
300 -0.8263 1.00000
301 -0.7879 1.00000
302 -0.7821 1.00000
303 -0.7792 1.00000
304 -0.7742 1.00000
305 -0.7726 1.00000
306 -0.7682 1.00000
307 -0.7218 1.00000
308 -0.7206 1.00000
309 -0.6016 1.00000
310 -0.5869 1.00000
311 -0.5798 1.00000
312 -0.5765 1.00000
313 -0.5730 1.00000
314 -0.5410 1.00000
315 -0.4747 1.00000
316 -0.4730 1.00000
317 -0.4351 1.00000
318 -0.3795 1.00034
319 -0.3772 1.00043
320 -0.3719 1.00072
321 -0.3524 1.00379
322 -0.2696 0.90014
323 -0.2587 0.77029
324 -0.2100 0.06540
325 -0.2065 0.03873
326 -0.2044 0.02512
327 -0.2009 0.00576
328 -0.1995 -0.00050
329 -0.1979 -0.00707
330 -0.1964 -0.01238
331 -0.1956 -0.01513
332 -0.1940 -0.01975
333 -0.1917 -0.02511
334 -0.1894 -0.02932
335 -0.1850 -0.03402
336 -0.1525 -0.01505
337 -0.1515 -0.01425
338 -0.1479 -0.01169
339 -0.0516 -0.00000
340 0.0155 -0.00000
341 0.0232 -0.00000
342 0.0251 -0.00000
343 0.0287 -0.00000
344 0.0298 -0.00000
345 0.0313 -0.00000
346 0.0348 -0.00000
347 0.0513 -0.00000
348 0.0536 -0.00000
349 0.0570 -0.00000
350 0.0601 -0.00000
351 0.0614 -0.00000
352 0.0647 -0.00000
353 0.1384 -0.00000
354 0.3219 -0.00000
355 0.3227 -0.00000
356 0.3232 -0.00000
357 0.3590 -0.00000
358 0.3609 -0.00000
359 0.3659 -0.00000
360 0.3742 -0.00000
361 0.6531 -0.00000
362 0.6972 -0.00000
363 0.7450 -0.00000
364 1.0712 -0.00000
365 1.8132 0.00000
366 1.8138 0.00000
367 1.8157 0.00000
368 1.8160 0.00000
369 1.8174 0.00000
370 1.8191 0.00000
371 2.0790 0.00000
372 2.1336 0.00000
373 2.1436 0.00000
374 2.1483 0.00000
375 2.1579 0.00000
376 2.1630 0.00000
377 2.1762 0.00000
378 2.2574 0.00000
379 2.2850 0.00000
380 2.3396 0.00000
381 2.3422 0.00000
382 2.3516 0.00000
383 2.3563 0.00000
384 2.4046 0.00000
385 2.4070 0.00000
386 2.4864 0.00000
387 2.4894 0.00000
388 2.5018 0.00000
389 2.8312 0.00000
390 2.8325 0.00000
391 2.8459 0.00000
392 2.9519 0.00000
393 3.4517 0.00000
394 3.4694 0.00000
395 3.4707 0.00000
396 3.4879 0.00000
397 3.5098 0.00000
398 3.5585 0.00000
399 4.3403 0.00000
400 4.4071 0.00000
401 4.4576 0.00000
402 4.4722 0.00000
403 4.5587 0.00000
404 4.6160 0.00000
405 4.9335 0.00000
406 5.2171 0.00000
407 5.2593 0.00000
408 5.3013 0.00000
409 5.3326 0.00000
410 5.3568 0.00000
411 5.3707 0.00000
412 5.4196 0.00000
413 5.5396 0.00000
414 5.7086 0.00000
415 5.7514 0.00000
416 5.7985 0.00000
417 5.8247 0.00000
418 5.8723 0.00000
419 5.9069 0.00000
420 5.9217 0.00000
421 5.9674 0.00000
422 6.0950 0.00000
423 6.1950 0.00000
424 6.3094 0.00000
425 6.3283 0.00000
426 6.3418 0.00000
427 6.3887 0.00000
428 6.4072 0.00000
429 6.4529 0.00000
430 6.6580 0.00000
431 6.7320 0.00000
432 6.7671 0.00000
433 6.7945 0.00000
434 6.8254 0.00000
435 6.8436 0.00000
436 6.8771 0.00000
437 7.0492 0.00000
438 7.1130 0.00000
439 7.1262 0.00000
440 7.1929 0.00000
441 7.2321 0.00000
442 7.2627 0.00000
443 7.2946 0.00000
444 7.3273 0.00000
445 7.3372 0.00000
446 7.3896 0.00000
447 7.4255 0.00000
448 7.4879 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -26.8486 1.00000
2 -23.1765 1.00000
3 -22.3903 1.00000
4 -21.3839 1.00000
5 -12.9419 1.00000
6 -9.8842 1.00000
7 -9.6222 1.00000
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10 -8.9417 1.00000
11 -8.3322 1.00000
12 -8.3314 1.00000
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14 -7.6396 1.00000
15 -7.4679 1.00000
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17 -7.4348 1.00000
18 -7.3109 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.81894
E6 (eV) : -20.0042
E8 (eV) : -17.8147
% E8 : 47.11
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 389293.78003388190.11511************ -561.50572 -35.94538 142.32809
Hartree399404.73299398624.92916************ -301.31091 -21.61671 162.25718
E(xc) -2995.01032 -2995.77091 -3013.62509 -0.72635 0.00584 -0.07030
Local ************************805954.67000 834.45145 61.20988 -307.74161
n-local 311.15494 304.46624 240.87584 -5.53259 0.25243 -3.12250
augment 3337.99266 3338.60221 3450.93696 0.50180 -0.76535 0.13497
Kinetic 9885.64720 9889.51841 10190.80781 17.08966 -5.73171 3.95381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76731 -39.68305 -26.77821 0.01947 0.00612 -0.03313
-------------------------------------------------------------------------------------
Total -29.78402 -48.49217 24.17132 -17.01318 -2.58490 -2.29348
in kB -15.42982 -25.12171 12.52212 -8.81380 -1.33912 -1.18816
external pressure = -9.34 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.180E+01 0.134E+02 -.771E+03 -.175E+01 -.134E+02 0.771E+03 -.470E-01 -.397E-01 0.445E+00 -.608E-05 -.266E-03 -.294E-02
-.228E+01 -.425E+01 -.781E+03 0.227E+01 0.424E+01 0.780E+03 0.146E-02 0.114E-01 0.475E+00 0.150E-03 -.575E-04 -.274E-02
0.361E+01 0.670E+01 -.776E+03 -.362E+01 -.672E+01 0.776E+03 0.104E-01 0.137E-01 0.461E+00 0.825E-04 -.171E-04 -.284E-02
0.633E+01 -.532E+01 -.773E+03 -.629E+01 0.533E+01 0.773E+03 -.305E-01 -.892E-02 0.493E+00 0.526E-04 -.873E-04 -.277E-02
-.139E+02 -.764E+01 -.761E+03 0.139E+02 0.762E+01 0.761E+03 0.465E-01 0.100E-01 0.430E+00 0.134E-03 0.170E-03 -.289E-02
-.102E+02 0.127E+02 -.748E+03 0.102E+02 -.127E+02 0.748E+03 0.198E-01 -.775E-03 0.478E+00 0.131E-04 -.159E-04 -.313E-02
-.377E+01 -.102E+02 -.743E+03 0.374E+01 0.102E+02 0.743E+03 0.400E-01 0.785E-02 0.259E+00 -.190E-03 0.186E-03 -.293E-02
-.858E+01 0.547E+01 -.771E+03 0.856E+01 -.549E+01 0.771E+03 0.104E-01 0.371E-01 0.488E+00 0.140E-03 0.598E-04 -.290E-02
-.633E+01 -.139E+02 -.771E+03 0.632E+01 0.139E+02 0.770E+03 0.731E-02 0.421E-01 0.461E+00 -.102E-04 -.984E-04 -.276E-02
-.161E+01 -.145E+01 -.778E+03 0.158E+01 0.145E+01 0.778E+03 0.356E-01 -.777E-02 0.506E+00 -.925E-04 -.327E-04 -.277E-02
0.212E+01 -.165E+02 -.767E+03 -.215E+01 0.164E+02 0.767E+03 0.368E-01 0.430E-01 0.475E+00 -.192E-03 -.118E-03 -.280E-02
-.391E+01 0.494E+01 -.778E+03 0.388E+01 -.491E+01 0.778E+03 0.827E-03 -.230E-01 0.399E+00 0.166E-04 -.258E-03 -.291E-02
-.906E+01 0.528E+02 -.242E+04 0.932E+01 -.529E+02 0.242E+04 -.200E+00 0.565E-01 0.114E+01 -.434E-03 0.232E-03 -.337E-02
0.215E+02 0.679E+02 -.258E+04 -.215E+02 -.681E+02 0.258E+04 -.183E-01 0.274E+00 0.107E+01 -.322E-03 -.366E-03 -.262E-02
0.802E+02 0.659E+02 -.249E+04 -.808E+02 -.669E+02 0.249E+04 0.571E+00 0.113E+01 0.278E+01 -.384E-03 0.158E-03 -.263E-02
-.195E+02 0.647E+02 -.258E+04 0.195E+02 -.650E+02 0.258E+04 -.479E-01 0.297E+00 0.101E+01 0.744E-04 -.685E-03 -.292E-02
0.161E+02 -.946E+02 -.248E+04 -.157E+02 0.955E+02 0.248E+04 -.235E+00 -.821E+00 0.135E+01 -.320E-03 0.301E-03 -.280E-02
0.934E+01 -.268E+02 -.262E+04 -.937E+01 0.269E+02 0.261E+04 0.762E-01 -.726E-01 0.919E+00 -.170E-04 -.260E-03 -.247E-02
0.554E+02 -.385E+02 -.258E+04 -.557E+02 0.387E+02 0.257E+04 0.244E+00 -.226E+00 0.970E+00 -.463E-04 0.885E-04 -.245E-02
0.672E+01 0.641E+01 -.263E+04 -.675E+01 -.643E+01 0.263E+04 0.280E-01 0.116E-01 0.946E+00 -.220E-04 -.336E-03 -.240E-02
0.177E+02 0.234E+02 -.262E+04 -.178E+02 -.236E+02 0.262E+04 0.104E+00 0.225E+00 0.104E+01 -.261E-04 -.147E-04 -.228E-02
0.954E+01 0.150E+02 -.261E+04 -.974E+01 -.150E+02 0.260E+04 0.247E+00 0.443E-02 0.107E+01 0.286E-03 0.157E-03 -.247E-02
-.208E+02 0.185E+02 -.262E+04 0.209E+02 -.185E+02 0.262E+04 -.378E-01 0.162E-01 0.984E+00 0.282E-03 -.277E-03 -.251E-02
-.726E+02 0.213E+02 -.254E+04 0.728E+02 -.212E+02 0.254E+04 -.275E+00 -.844E-01 0.103E+01 0.535E-03 0.225E-03 -.309E-02
-.116E+02 -.186E+02 -.263E+04 0.116E+02 0.185E+02 0.263E+04 0.854E-02 0.611E-01 0.958E+00 0.102E-03 -.680E-04 -.229E-02
-.498E+02 -.769E+02 -.252E+04 0.498E+02 0.768E+02 0.252E+04 -.115E+00 0.949E-01 0.196E+00 0.942E-04 0.536E-03 -.292E-02
-.460E+01 -.500E+02 -.261E+04 0.467E+01 0.500E+02 0.261E+04 -.108E+00 -.689E-01 0.948E+00 -.620E-04 0.470E-05 -.236E-02
-.281E+02 -.277E+02 -.261E+04 0.281E+02 0.277E+02 0.261E+04 0.251E-01 -.270E-03 0.948E+00 0.283E-03 0.294E-03 -.252E-02
-.159E+02 0.554E+02 -.272E+03 0.158E+02 -.547E+02 0.271E+03 -.234E+00 0.609E+00 0.839E-01 0.269E-04 -.190E-03 -.422E-03
-.425E+02 -.619E+02 -.219E+03 0.476E+02 0.695E+02 0.208E+03 -.315E+01 -.495E+01 0.802E+01 0.277E-04 0.260E-03 -.446E-03
-.472E+02 0.322E+02 -.317E+03 0.618E+02 -.370E+02 0.321E+03 -.999E+01 0.309E+01 -.327E+01 -.221E-03 0.364E-04 -.254E-03
0.294E+02 -.102E+03 -.329E+03 -.310E+02 0.119E+03 0.333E+03 0.708E+00 -.112E+02 -.303E+01 -.131E-03 0.736E-04 -.160E-03
-.280E+02 -.634E+02 -.150E+04 0.108E+02 0.522E+02 0.149E+04 0.135E+02 0.913E+01 -.150E+01 -.822E-03 0.189E-02 -.263E-02
0.185E+03 0.349E+02 -.182E+04 -.222E+03 -.673E+02 0.181E+04 0.337E+02 0.277E+02 0.167E+02 -.858E-03 0.202E-03 -.119E-02
-.398E+03 0.158E+03 -.162E+04 0.459E+03 -.182E+03 0.161E+04 -.462E+02 0.188E+02 0.127E+02 0.284E-02 0.358E-04 -.633E-03
0.285E+03 -.223E+03 -.170E+04 -.342E+03 0.264E+03 0.171E+04 0.445E+02 -.301E+02 -.868E+00 -.241E-02 0.250E-02 -.891E-05
-.381E+01 0.150E+03 -.180E+04 0.177E+01 -.158E+03 0.181E+04 0.256E+01 0.428E+00 -.749E+01 -.452E-03 0.975E-03 0.118E-03
-----------------------------------------------------------------------------------------------
-.356E+02 -.142E+02 -.235E+02 -.114E-12 -.171E-12 0.109E-10 0.356E+02 0.141E+02 0.236E+02 -.198E-02 0.578E-02 -.120E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02674 6.37472 0.03568 -0.000821 0.009785 -0.228817
9.64086 8.77508 0.03563 -0.006041 0.000570 -0.245993
8.25503 6.37471 0.03570 0.004912 0.003413 -0.217586
6.86917 8.77512 0.03559 0.006962 0.016522 -0.264445
12.41258 3.97429 0.03567 -0.008386 -0.008735 -0.230040
11.02673 1.57393 0.03562 -0.004045 0.001943 -0.253454
9.64089 3.97432 0.03562 0.003082 0.002205 -0.253021
2.71153 1.57393 0.03564 -0.013368 -0.000912 -0.240449
15.18433 8.77513 0.03567 0.000003 0.018262 -0.229963
13.79845 6.37473 0.03567 -0.006762 0.011783 -0.231487
12.41259 8.77508 0.03565 -0.004810 0.001800 -0.238862
5.48328 6.37471 0.03569 -0.003413 0.005612 -0.226161
8.25504 1.57391 0.03564 0.008472 -0.006804 -0.244577
6.86918 3.97431 0.03569 0.008964 0.000692 -0.224105
5.48330 1.57393 0.03569 0.005027 -0.001114 -0.225370
4.09742 3.97432 0.03565 -0.001414 0.001556 -0.239401
12.41257 7.17474 2.29990 -0.001836 -0.022727 0.220783
11.02673 4.77441 2.29985 0.009230 -0.000864 0.204417
9.64086 7.17478 2.29998 0.006227 -0.006108 0.255525
13.79858 4.77441 2.30010 0.061131 -0.003627 0.300311
11.02668 9.57515 2.29989 -0.013591 -0.013666 0.218693
4.09741 2.37414 2.30003 0.009496 0.040920 0.276413
8.25503 9.57518 2.29982 0.020946 -0.005075 0.190343
12.41275 2.37415 2.30006 0.074557 0.043545 0.289568
8.25493 4.77443 2.29994 -0.021628 0.009255 0.236540
6.86909 7.17476 2.29996 -0.009053 -0.016974 0.244476
5.48316 4.77440 2.30014 -0.038480 -0.008215 0.319296
15.18430 7.17462 2.30000 0.004733 -0.073358 0.260527
9.64084 2.37402 2.29987 0.001913 -0.008485 0.209208
13.79844 9.57517 2.29990 0.002072 -0.007068 0.224009
6.86899 2.37410 2.30001 -0.054802 0.022865 0.261663
16.57015 9.57509 2.29992 0.000360 -0.040210 0.229526
5.48012 3.17069 4.57130 -0.009470 0.001530 -0.047193
4.10083 5.56576 4.57620 -0.026780 0.028049 -0.133329
2.71839 3.17182 4.57170 0.065433 0.007520 0.091989
12.41122 5.56699 4.55634 0.005422 0.000486 0.021780
6.87273 0.76913 4.55469 0.000544 0.007571 0.039834
11.02756 7.96786 4.55706 -0.001616 0.008173 0.028309
4.09674 0.76568 4.55612 0.006178 -0.000346 0.019701
13.79967 7.97003 4.55354 0.004271 -0.002968 0.023413
9.64039 5.56577 4.55859 -0.000179 -0.018161 0.045909
8.25740 3.16715 4.55326 0.022944 -0.014548 -0.016646
6.86878 5.57129 4.56571 0.013135 -0.059738 0.017878
11.02811 3.16546 4.55485 -0.013007 0.016218 0.046852
8.25410 7.96840 4.55724 0.001313 0.026399 0.007940
1.32326 0.76895 4.55267 0.008408 -0.003026 0.036087
5.48167 7.96804 4.55879 0.010440 0.005200 0.034941
9.64246 0.76919 4.55822 -0.028102 0.008047 0.056264
6.89069 3.95178 6.84724 0.061161 -0.052313 0.174516
5.48804 1.54153 6.85384 -0.040236 0.054226 0.014911
4.09044 3.94942 6.89251 -0.038771 0.121679 -0.207098
8.25823 1.55505 6.86698 0.004910 0.100877 0.244247
5.48693 6.37807 6.86697 0.154646 0.125035 -0.373956
15.17947 8.77014 6.85780 0.042285 -0.060589 0.017887
13.78115 6.37207 6.85203 -0.006570 0.020812 -0.120494
12.41143 8.76097 6.86103 -0.006755 -0.011780 -0.031064
2.70557 1.54530 6.85522 0.017479 0.034210 0.024383
12.39838 3.96001 6.85789 0.048436 0.007101 0.011017
11.02739 1.55939 6.86402 0.008201 -0.006820 -0.043548
9.64890 3.95894 6.86847 -0.064572 0.002451 0.110053
9.64191 8.75665 6.86187 0.002944 -0.006821 -0.017001
8.26938 6.36403 6.87108 -0.086441 -0.018285 0.046804
6.87484 8.76561 6.85897 -0.032364 -0.049595 0.000298
11.02511 6.36125 6.86461 -0.001872 0.007200 -0.027491
7.93343 3.31732 9.38036 -0.339962 1.261504 -0.706160
7.74431 5.23039 9.18128 1.969107 2.582658 -3.003032
5.42772 4.62336 9.40967 4.582772 -1.739237 1.313753
4.56283 5.71618 9.36879 -0.888773 6.203572 1.442228
7.43186 4.75951 9.90096 -3.724348 -2.067340 -9.968861
4.60354 4.86426 9.13933 -3.953680 -4.724838 -2.269695
8.69969 3.98509 11.11264 14.189666 -4.573739 2.679124
6.44243 5.17969 11.45593 -12.492825 10.539260 5.726727
7.46425 4.38434 11.37206 0.496990 -7.726421 4.541155
-----------------------------------------------------------------------------------
total drift: 0.000701 -0.000667 -0.000191
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.5933846160 eV
energy without entropy= -444.5912945005 energy(sigma->0) = -444.59268791
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.203 7.798
2 0.377 0.218 7.204 7.798
3 0.376 0.218 7.203 7.798
4 0.377 0.218 7.204 7.799
5 0.377 0.218 7.204 7.798
6 0.377 0.217 7.206 7.800
7 0.377 0.218 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.377 0.218 7.204 7.799
10 0.377 0.218 7.203 7.798
11 0.377 0.218 7.203 7.798
12 0.377 0.218 7.203 7.798
13 0.377 0.218 7.205 7.799
14 0.377 0.218 7.204 7.798
15 0.376 0.218 7.204 7.798
16 0.377 0.218 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.199 7.842
20 0.366 0.275 7.200 7.841
21 0.367 0.277 7.199 7.843
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.198 7.843
24 0.367 0.277 7.198 7.842
25 0.367 0.277 7.199 7.842
26 0.367 0.276 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.200 7.842
29 0.367 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.200 7.843
32 0.367 0.277 7.197 7.842
33 0.365 0.272 7.196 7.833
34 0.364 0.270 7.200 7.834
35 0.365 0.273 7.190 7.828
36 0.365 0.273 7.197 7.835
37 0.365 0.272 7.198 7.836
38 0.365 0.272 7.197 7.834
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.198 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.272 7.199 7.837
43 0.365 0.272 7.197 7.834
44 0.365 0.273 7.197 7.836
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.365 0.273 7.195 7.833
48 0.366 0.273 7.198 7.836
49 0.372 0.218 7.214 7.804
50 0.374 0.214 7.207 7.795
51 0.352 0.214 7.203 7.769
52 0.372 0.216 7.200 7.789
53 0.368 0.211 7.223 7.802
54 0.376 0.215 7.203 7.793
55 0.376 0.213 7.212 7.800
56 0.376 0.216 7.201 7.792
57 0.375 0.214 7.204 7.793
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.203 7.792
60 0.373 0.217 7.202 7.792
61 0.376 0.216 7.201 7.793
62 0.379 0.218 7.208 7.805
63 0.375 0.215 7.201 7.792
64 0.376 0.216 7.201 7.793
65 0.657 0.105 0.041 0.803
66 1.195 0.779 0.418 2.392
67 1.277 0.795 0.438 2.509
68 1.300 0.803 0.453 2.555
69 0.149 0.667 0.000 0.816
70 0.145 0.660 0.000 0.805
71 0.156 0.650 0.000 0.806
72 0.156 0.654 0.000 0.810
73 0.485 0.742 0.251 1.478
--------------------------------------------------
tot 29.23 21.56 462.48 513.27
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): 9102.893
User time (sec): 7790.002
System time (sec): 1312.891
Elapsed time (sec): 9107.260
Maximum memory used (kb): 215336.
Average memory used (kb): N/A
Minor page faults: 265994
Major page faults: 0
Voluntary context switches: 4540