./iterations/neb0_image02_iter7_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 2024.09.17 03:50:05
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 2.78 18 2.78
19 2.78
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 2.78 21 2.78
19 2.78
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 25 2.78 26 2.78
19 2.78
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 2.78 32 2.78
26 2.78
5 0.913 0.414 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.913 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.78 32 2.78
24 2.78
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 2.78 29 2.78
25 2.78
8 0.163 0.164 0.001- 4 2.77 5 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
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 2.78 28 2.78
20 2.78
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 21 2.78 30 2.78
17 2.78
12 0.163 0.664 0.001- 16 2.77 10 2.77 3 2.77 9 2.77 14 2.77 4 2.77 28 2.78 26 2.78
27 2.78
13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
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 21 2.78 31 2.78
22 2.78
16 0.163 0.414 0.001- 12 2.77 15 2.77 5 2.77 8 2.77 14 2.77 10 2.77 22 2.78 20 2.78
27 2.78
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 21 2.77 20 2.77
30 2.77 1 2.78 10 2.78 11 2.78
18 0.746 0.497 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.496 0.747 0.079- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 18 2.77 25 2.77
26 2.77 3 2.78 1 2.78 2 2.78
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 34 2.77
35 2.78 16 2.78 10 2.78 5 2.78
21 0.496 0.997 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.246 0.247 0.079- 39 2.77 27 2.77 24 2.77 20 2.77 31 2.77 33 2.77 35 2.77 23 2.77
21 2.77 16 2.78 15 2.78 8 2.78
23 0.246 0.997 0.079- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77
22 2.77 2 2.78 8 2.78 4 2.78
24 0.996 0.247 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
35 2.78 5 2.78 8 2.78 6 2.78
25 0.496 0.497 0.079- 41 2.76 42 2.76 43 2.77 26 2.77 19 2.77 31 2.77 27 2.77 29 2.77
18 2.77 14 2.78 3 2.78 7 2.78
26 0.246 0.747 0.079- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
43 2.77 12 2.78 3 2.78 4 2.78
27 0.246 0.497 0.079- 43 2.77 20 2.77 28 2.77 22 2.77 31 2.77 34 2.77 26 2.77 25 2.77
33 2.77 16 2.78 12 2.78 14 2.78
28 0.996 0.747 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
12 2.78 10 2.78 34 2.78 9 2.78
29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.77
24 2.77 13 2.78 6 2.78 7 2.78
30 0.746 0.997 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 17 2.77 21 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.496 0.247 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77
33 2.77 15 2.78 14 2.78 13 2.78
32 0.996 0.997 0.079- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77
24 2.77 9 2.78 4 2.78 6 2.78
33 0.329 0.330 0.157- 35 2.76 34 2.76 22 2.77 43 2.77 31 2.77 39 2.77 27 2.77 37 2.78
42 2.78 49 2.79 50 2.80 51 2.81
34 0.080 0.580 0.157- 35 2.76 33 2.76 43 2.77 47 2.77 27 2.77 20 2.77 40 2.78 36 2.78
28 2.78 55 2.79 53 2.80 51 2.82
35 0.080 0.330 0.157- 33 2.76 34 2.76 22 2.77 36 2.77 39 2.77 20 2.78 24 2.78 44 2.78
46 2.78 58 2.80 51 2.80 57 2.80
36 0.830 0.580 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 44 2.77 38 2.77 35 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.580 0.080 0.157- 30 2.76 21 2.76 31 2.76 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 2.76 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 22 2.77 45 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 2.76 47 2.77 37 2.77 48 2.77 38 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 2.76 18 2.76 42 2.77 19 2.77 36 2.77 43 2.77 44 2.77 38 2.77
45 2.77 64 2.80 62 2.80 60 2.81
42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 41 2.77 37 2.77 44 2.77 43 2.78
33 2.78 49 2.79 60 2.82 52 2.82
43 0.329 0.580 0.157- 27 2.77 34 2.77 25 2.77 45 2.77 47 2.77 41 2.77 33 2.77 26 2.77
42 2.78 53 2.80 49 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.329 0.830 0.157- 26 2.76 19 2.76 23 2.77 43 2.77 39 2.77 47 2.77 38 2.77 46 2.77
41 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 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.079 0.830 0.157- 28 2.76 26 2.76 40 2.77 32 2.77 43 2.77 34 2.77 45 2.77 48 2.77
46 2.77 53 2.80 54 2.80 63 2.80
48 0.830 0.080 0.157- 32 2.76 30 2.76 29 2.77 44 2.77 46 2.77 42 2.77 37 2.77 40 2.77
47 2.77 54 2.80 59 2.80 52 2.81
49 0.416 0.411 0.236- 60 2.76 52 2.76 62 2.78 42 2.79 50 2.79 33 2.79 43 2.80 51 2.80
53 2.81
50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.79 49 2.79 37 2.79 39 2.80
33 2.80
51 0.163 0.412 0.237- 57 2.78 58 2.78 50 2.79 55 2.79 35 2.80 49 2.80 53 2.80 33 2.81
34 2.82
52 0.664 0.162 0.237- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.78 48 2.81 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 47 2.80 55 2.80 34 2.80 43 2.80
51 2.80 49 2.81
54 0.912 0.913 0.236- 52 2.76 59 2.77 53 2.77 56 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 34 2.79 51 2.79 53 2.80
40 2.80
56 0.663 0.912 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 64 2.77 52 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 2.78 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 2.77 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 2.77 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 0.237- 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 2.82
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 2.54 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 0.662 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.542 0.348 0.322- 69 1.53 66 1.96
66 0.427 0.551 0.314- 69 0.95 65 1.96 67 2.41 62 2.54
67 0.256 0.479 0.325- 70 1.02 68 1.53 66 2.41
68 0.109 0.605 0.323- 70 1.04 67 1.53 53 2.75
69 0.420 0.491 0.336- 66 0.95 65 1.53
70 0.160 0.501 0.314- 67 1.02 68 1.04
71 0.601 0.408 0.384-
72 0.285 0.556 0.397-
73 0.454 0.443 0.394-
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)
0.662547630 0.663913500 0.001100830
0.412551980 0.913890800 0.001087630
0.412568100 0.663900040 0.001108780
0.162558440 0.913926180 0.001076050
0.912556150 0.413873420 0.001100960
0.912552760 0.163895710 0.001084090
0.662566150 0.413895600 0.001083750
0.162539770 0.163889730 0.001093730
0.912542940 0.913929990 0.001100450
0.912537370 0.663916880 0.001099310
0.662550830 0.913895760 0.001093550
0.162551070 0.663904630 0.001103580
0.662585190 0.163876840 0.001089810
0.412578980 0.413892300 0.001104880
0.412573630 0.163888300 0.001103790
0.162558830 0.413893910 0.001093500
0.745914550 0.747173360 0.079313330
0.745913690 0.497217760 0.079302300
0.495910560 0.747209460 0.079338200
0.996012680 0.497211600 0.079369280
0.495882080 0.997192640 0.079311870
0.245867140 0.247311230 0.079353380
0.245936130 0.997213140 0.079291990
0.995988200 0.247315140 0.079362950
0.495843220 0.497243190 0.079324120
0.245895710 0.747186110 0.079330470
0.245831620 0.497205010 0.079382460
0.995982420 0.747065110 0.079340800
0.745909610 0.247203540 0.079305890
0.745905550 0.997208220 0.079316190
0.495766280 0.247272380 0.079341700
0.995940000 0.997136580 0.079319840
0.329119130 0.330194100 0.157335680
0.079921820 0.579702490 0.157446700
0.080069110 0.330324230 0.157434390
0.829505640 0.579764540 0.156862000
0.579787030 0.080086290 0.156819890
0.579659460 0.829833190 0.156891470
0.329599460 0.079713430 0.156854550
0.829599390 0.830041910 0.156768290
0.579658280 0.579606080 0.156954770
0.579851680 0.329802540 0.156740030
0.329442680 0.580102030 0.157186410
0.829767390 0.329679310 0.156828970
0.329465300 0.829921500 0.156884670
0.079275860 0.080045100 0.156747320
0.079457720 0.829841460 0.156958520
0.829555190 0.080095240 0.156948380
0.415817610 0.411434020 0.235805290
0.414552490 0.160619950 0.235938820
0.163040120 0.411549210 0.237128150
0.663747740 0.162111240 0.236533930
0.162840710 0.664472650 0.236154390
0.912491710 0.913274670 0.236073600
0.911094880 0.663655020 0.235785980
0.663183410 0.912403110 0.236155930
0.163505970 0.160976770 0.235991940
0.912096240 0.412409560 0.236074550
0.913396210 0.162363480 0.236250750
0.663987480 0.412291200 0.236500510
0.413621850 0.911960160 0.236193580
0.414298380 0.662756880 0.236541610
0.163563610 0.912817980 0.236104200
0.663103260 0.662498110 0.236281270
0.541506720 0.348292410 0.322340800
0.427427820 0.550545630 0.314048510
0.256018590 0.479402750 0.324521400
0.108534650 0.605086100 0.323133660
0.419593370 0.490777110 0.335568560
0.160089320 0.501121760 0.313636310
0.600560120 0.407803810 0.383815520
0.285323250 0.556318250 0.396998270
0.453614260 0.442876080 0.393712340
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)
0.66254763 0.66391350 0.00110083
0.41255198 0.91389080 0.00108763
0.41256810 0.66390004 0.00110878
0.16255844 0.91392618 0.00107605
0.91255615 0.41387342 0.00110096
0.91255276 0.16389571 0.00108409
0.66256615 0.41389560 0.00108375
0.16253977 0.16388973 0.00109373
0.91254294 0.91392999 0.00110045
0.91253737 0.66391688 0.00109931
0.66255083 0.91389576 0.00109355
0.16255107 0.66390463 0.00110358
0.66258519 0.16387684 0.00108981
0.41257898 0.41389230 0.00110488
0.41257363 0.16388830 0.00110379
0.16255883 0.41389391 0.00109350
0.74591455 0.74717336 0.07931333
0.74591369 0.49721776 0.07930230
0.49591056 0.74720946 0.07933820
0.99601268 0.49721160 0.07936928
0.49588208 0.99719264 0.07931187
0.24586714 0.24731123 0.07935338
0.24593613 0.99721314 0.07929199
0.99598820 0.24731514 0.07936295
0.49584322 0.49724319 0.07932412
0.24589571 0.74718611 0.07933047
0.24583162 0.49720501 0.07938246
0.99598242 0.74706511 0.07934080
0.74590961 0.24720354 0.07930589
0.74590555 0.99720822 0.07931619
0.49576628 0.24727238 0.07934170
0.99594000 0.99713658 0.07931984
0.32911913 0.33019410 0.15733568
0.07992182 0.57970249 0.15744670
0.08006911 0.33032423 0.15743439
0.82950564 0.57976454 0.15686200
0.57978703 0.08008629 0.15681989
0.57965946 0.82983319 0.15689147
0.32959946 0.07971343 0.15685455
0.82959939 0.83004191 0.15676829
0.57965828 0.57960608 0.15695477
0.57985168 0.32980254 0.15674003
0.32944268 0.58010203 0.15718641
0.82976739 0.32967931 0.15682897
0.32946530 0.82992150 0.15688467
0.07927586 0.08004510 0.15674732
0.07945772 0.82984146 0.15695852
0.82955519 0.08009524 0.15694838
0.41581761 0.41143402 0.23580529
0.41455249 0.16061995 0.23593882
0.16304012 0.41154921 0.23712815
0.66374774 0.16211124 0.23653393
0.16284071 0.66447265 0.23615439
0.91249171 0.91327467 0.23607360
0.91109488 0.66365502 0.23578598
0.66318341 0.91240311 0.23615593
0.16350597 0.16097677 0.23599194
0.91209624 0.41240956 0.23607455
0.91339621 0.16236348 0.23625075
0.66398748 0.41229120 0.23650051
0.41362185 0.91196016 0.23619358
0.41429838 0.66275688 0.23654161
0.16356361 0.91281798 0.23610420
0.66310326 0.66249811 0.23628127
0.54150672 0.34829241 0.32234080
0.42742782 0.55054563 0.31404851
0.25601859 0.47940275 0.32452140
0.10853465 0.60508610 0.32313366
0.41959337 0.49077711 0.33556856
0.16008932 0.50112176 0.31363631
0.60056012 0.40780381 0.38381552
0.28532325 0.55631825 0.39699827
0.45361426 0.44287608 0.39371234
position of ions in cartesian coordinates (Angst):
11.02596972 6.37458974 0.03198177
9.64002964 8.77475593 0.03159827
8.25439724 6.37446051 0.03221273
6.86857257 8.77509563 0.03126185
12.41170447 3.97382077 0.03198554
11.02592810 1.57365065 0.03149543
9.64021348 3.97403374 0.03148555
2.71057648 1.57359323 0.03177549
15.18359630 8.77513221 0.03197073
13.79759952 6.37462220 0.03193761
12.41176921 8.77480355 0.03177026
5.48250906 6.37450458 0.03206166
8.25445823 1.57346947 0.03166161
6.86861261 3.97400205 0.03209943
5.48266877 1.57357950 0.03206776
4.09667332 3.97401751 0.03176881
12.41179719 7.17401233 2.30424350
11.02617143 4.77405450 2.30392305
9.64022825 7.17435895 2.30496603
13.79895960 4.77399536 2.30586898
11.02568160 9.57458159 2.30420108
4.09686150 2.37456782 2.30540705
8.25466967 9.57477842 2.30362352
12.41339981 2.37460536 2.30568508
8.25380629 4.77429867 2.30455697
6.86820935 7.17413475 2.30474145
5.48174122 4.77393208 2.30625189
15.18367439 7.17297297 2.30504157
9.64018502 2.37353383 2.30402735
13.79775300 9.57473118 2.30432659
6.86725273 2.37419480 2.30506771
16.56946263 9.57404333 2.30443263
5.47932492 3.17037072 4.57098091
4.09963658 5.56603465 4.57420631
2.71885381 3.17162017 4.57384867
12.41054086 5.56663043 4.55721936
6.87199470 0.76895144 4.55599597
11.02676433 7.96767371 4.55807554
4.09612338 0.76537141 4.55700292
13.79898019 7.96967775 4.55449686
9.63962993 5.56510897 4.55991456
8.25700086 3.16661115 4.55367584
6.86826405 5.56987085 4.56664426
11.02710804 3.16542795 4.55625976
8.25337643 7.96852162 4.55787798
1.32264944 0.76855595 4.55388763
5.48112387 7.96775312 4.56002350
9.64119874 0.76903738 4.55972891
6.89089162 3.95039879 6.85071231
5.48649026 1.54219832 6.85459168
4.08901160 3.95150479 6.88914458
8.25755979 1.55651700 6.87188106
5.48886906 6.37995844 6.86085450
15.17939559 8.76884013 6.85850736
13.78015518 6.37210794 6.85015131
12.41050813 8.76047182 6.86089924
2.70514080 1.54562434 6.85613494
12.39849066 3.95976547 6.85853496
11.02678551 1.55893889 6.86365399
9.64707771 3.95862903 6.87091012
9.64118878 8.75621882 6.86199307
8.26724363 6.36348441 6.87210418
6.87357354 8.76445521 6.85939636
11.02428379 6.36099982 6.86454067
7.93437181 3.34414231 9.36477755
7.79077102 5.28608399 9.12386653
5.49599720 4.60300303 9.42812924
4.55757690 5.80975631 9.38781204
7.37258750 4.71221436 9.74907587
4.55283728 4.81153890 9.11189112
8.91898934 3.91554319 11.15076641
6.24727220 5.34151002 11.53375708
7.48423674 4.25229087 11.43829289
--------------------------------------------------------------------------------------------------------
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 4657 (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 : 8984
total energy-change (2. order) : 0.4224777E+04 (-0.2537716E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14414.507358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530468
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403904.70914615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56647570
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00449419
eigenvalues EBANDS = 2483.85565611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.77665272 eV
energy without entropy = 4224.78114691 energy(sigma->0) = 4224.77815079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4323835E+04 (-0.3920276E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14414.507358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530468
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403904.70914615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56647570
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00615718
eigenvalues EBANDS = -1839.99034120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.05869321 eV
energy without entropy = -99.06485039 energy(sigma->0) = -99.06074561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3244053E+03 (-0.3023486E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14414.507358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530468
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403904.70914615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56647570
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01855136
eigenvalues EBANDS = -2164.40804748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.46400532 eV
energy without entropy = -423.48255668 energy(sigma->0) = -423.47018910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8831503E+01 (-0.8714784E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14414.507358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530468
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403904.70914615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56647570
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01944057
eigenvalues EBANDS = -2173.24043973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.29550836 eV
energy without entropy = -432.31494893 energy(sigma->0) = -432.30198855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.3023344E+00 (-0.3015635E+00)
number of electron 674.0000013 magnetization 69.9193802
augmentation part 187.9770933 magnetization 53.0056207
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000324 electrons x Angstroem
Tr[quadrupol] -14414.507358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98548E+01 rms(broyden)= 0.98544E+01
rms(prec ) = 0.99431E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530468
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403904.70914615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56647570
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01930860
eigenvalues EBANDS = -2173.54264218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.59784278 eV
energy without entropy = -432.61715138 energy(sigma->0) = -432.60427898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9668
total energy-change (2. order) : 0.2167429E+02 (-0.1027685E+02)
number of electron 674.0000014 magnetization 68.2563911
augmentation part 200.9315465 magnetization 53.7172282
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.644525 electrons x Angstroem
Tr[quadrupol] -14398.171061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079119 eV
added-field ion interaction 23.845238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87344E+01 rms(broyden)= 0.87330E+01
rms(prec ) = 0.10108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
0.6625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.41839002
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -402959.06351079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66572788
PAW double counting = 51904.79590657 -50197.38811484
entropy T*S EENTRO = -0.01356267
eigenvalues EBANDS = -3034.89932221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92355317 eV
energy without entropy = -410.90999050 energy(sigma->0) = -410.91903228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11484
total energy-change (2. order) :-0.4806168E+03 (-0.4434533E+02)
number of electron 674.0000013 magnetization 67.0010469
augmentation part 181.2665963 magnetization 50.4932210
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -7.617726 electrons x Angstroem
Tr[quadrupol] -14408.763906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.697652 eV
added-field ion interaction -315.010284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16363E+02 rms(broyden)= 0.16362E+02
rms(prec ) = 0.22411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4261
0.7696 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1036.94433540
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403776.04953224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.97014804
PAW double counting = 54121.72998814 -52430.99042587
entropy T*S EENTRO = -0.02198207
eigenvalues EBANDS = -2334.68383362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -891.54036937 eV
energy without entropy = -891.51838729 energy(sigma->0) = -891.53304201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) : 0.4065764E+03 (-0.8496327E+01)
number of electron 674.0000013 magnetization 63.3547268
augmentation part 193.3830837 magnetization 51.2323707
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.086086 electrons x Angstroem
Tr[quadrupol] -14419.698557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034508 eV
added-field ion interaction -35.190735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93283E+01 rms(broyden)= 0.93281E+01
rms(prec ) = 0.10552E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5274
1.1762 0.2620 0.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.42702783
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403805.82298979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.77692002
PAW double counting = 55670.48261937 -53999.50714439
entropy T*S EENTRO = -0.00082760
eigenvalues EBANDS = -2158.88049794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.96395963 eV
energy without entropy = -484.96313203 energy(sigma->0) = -484.96368376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) :-0.5886332E+02 (-0.7752087E+01)
number of electron 674.0000014 magnetization 59.6836040
augmentation part 196.3594809 magnetization 45.3818254
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.587268 electrons x Angstroem
Tr[quadrupol] -14401.725333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.376466 eV
added-field ion interaction -126.935668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10341E+02 rms(broyden)= 0.10341E+02
rms(prec ) = 0.14488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7160
1.9270 0.5555 0.2771 0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.34013683
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403214.80441191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88809541
PAW double counting = 59447.53488534 -57814.23898332
entropy T*S EENTRO = 0.00410758
eigenvalues EBANDS = -2687.11204335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -543.82728057 eV
energy without entropy = -543.83138814 energy(sigma->0) = -543.82864976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10508
total energy-change (2. order) : 0.1491479E+03 (-0.4754483E+01)
number of electron 674.0000014 magnetization 58.1269610
augmentation part 197.6689570 magnetization 43.5082359
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -4.235329 electrons x Angstroem
Tr[quadrupol] -14446.187119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.524774 eV
added-field ion interaction -175.140498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51775E+01 rms(broyden)= 0.51773E+01
rms(prec ) = 0.72270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
1.8177 0.6009 0.6009 0.2478 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1177.98699887
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -404167.08738430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.37918450
PAW double counting = 62451.66099112 -60832.02833696
entropy T*S EENTRO = -0.00459955
eigenvalues EBANDS = -1531.14718600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.67939946 eV
energy without entropy = -394.67479990 energy(sigma->0) = -394.67786627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.2554420E+02 (-0.2169465E+01)
number of electron 674.0000014 magnetization 57.0535507
augmentation part 199.4236093 magnetization 38.7130455
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -3.479713 electrons x Angstroem
Tr[quadrupol] -14449.412153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.354230 eV
added-field ion interaction -102.365591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31711E+01 rms(broyden)= 0.31707E+01
rms(prec ) = 0.36141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6557
1.7789 0.7362 0.7362 0.1062 0.2365 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1250.93245081
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -404108.67458511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.30989786
PAW double counting = 62257.95785584 -60633.55587773
entropy T*S EENTRO = -0.00368765
eigenvalues EBANDS = -1641.66218714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.13520026 eV
energy without entropy = -369.13151260 energy(sigma->0) = -369.13397104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10417
total energy-change (2. order) : 0.4347365E+01 (-0.1153230E+01)
number of electron 674.0000014 magnetization 56.0541824
augmentation part 201.2196639 magnetization 39.6918993
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.432413 electrons x Angstroem
Tr[quadrupol] -14438.409746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.060025 eV
added-field ion interaction -59.233556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26131E+01 rms(broyden)= 0.26125E+01
rms(prec ) = 0.31103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6242
1.9684 0.6552 0.6552 0.1062 0.3819 0.2739 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.35868925
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403824.74262310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.91741038
PAW double counting = 62052.71305456 -60430.66471977
entropy T*S EENTRO = 0.01568710
eigenvalues EBANDS = -1957.94626609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.78783480 eV
energy without entropy = -364.80352190 energy(sigma->0) = -364.79306384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10350
total energy-change (2. order) : 0.6850168E+00 (-0.4621232E+00)
number of electron 674.0000014 magnetization 55.1381554
augmentation part 201.1724938 magnetization 39.0038258
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.944359 electrons x Angstroem
Tr[quadrupol] -14433.957642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026090 eV
added-field ion interaction -39.051384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17494E+01 rms(broyden)= 0.17493E+01
rms(prec ) = 0.19562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6153
1.9844 0.6471 0.6471 0.4925 0.4925 0.1062 0.2494 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.57479714
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403741.31744412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15904557
PAW double counting = 62342.16995988 -60723.79510731
entropy T*S EENTRO = -0.01918414
eigenvalues EBANDS = -2054.43581794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.10281805 eV
energy without entropy = -364.08363391 energy(sigma->0) = -364.09642334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) :-0.1361417E+01 (-0.1814050E+00)
number of electron 674.0000014 magnetization 54.5129628
augmentation part 200.9665066 magnetization 38.4602800
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.705618 electrons x Angstroem
Tr[quadrupol] -14430.627650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014566 eV
added-field ion interaction -29.178896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15371E+01 rms(broyden)= 0.15371E+01
rms(prec ) = 0.16783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
1.9649 0.6849 0.6849 0.5561 0.5561 0.1062 0.3191 0.2654 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.45880899
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403690.34149643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43184307
PAW double counting = 62240.37433407 -60621.54459477
entropy T*S EENTRO = -0.01096798
eigenvalues EBANDS = -2115.39309457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.46423475 eV
energy without entropy = -365.45326677 energy(sigma->0) = -365.46057876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.1537143E+01 (-0.8452584E-01)
number of electron 674.0000014 magnetization 51.0560485
augmentation part 200.8596197 magnetization 34.8100237
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.564552 electrons x Angstroem
Tr[quadrupol] -14428.755726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009324 eV
added-field ion interaction -23.345525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14001E+01 rms(broyden)= 0.14001E+01
rms(prec ) = 0.15605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
1.9386 1.0615 1.0615 0.6426 0.6426 0.5218 0.1062 0.3210 0.2545 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.29742190
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403659.04633157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.17872037
PAW double counting = 62095.43650340 -60475.75780264
entropy T*S EENTRO = -0.00507463
eigenvalues EBANDS = -2153.66574721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.00137753 eV
energy without entropy = -366.99630290 energy(sigma->0) = -366.99968599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12490
total energy-change (2. order) :-0.1035548E+02 (-0.3880852E+00)
number of electron 674.0000014 magnetization 47.7380426
augmentation part 200.4958517 magnetization 32.0403837
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.246394 electrons x Angstroem
Tr[quadrupol] -14418.211236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001776 eV
added-field ion interaction 16.805260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10305E+01 rms(broyden)= 0.10304E+01
rms(prec ) = 0.10850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
1.9258 1.2395 1.2395 0.6758 0.6758 0.7478 0.1062 0.3765 0.2944 0.2564
0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.45575519
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403468.80122524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.69985069
PAW double counting = 61773.61867734 -60154.20248370
entropy T*S EENTRO = -0.00294972
eigenvalues EBANDS = -2385.68541429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.35685688 eV
energy without entropy = -377.35390716 energy(sigma->0) = -377.35587364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12092
total energy-change (2. order) :-0.6513747E+01 (-0.2965674E+00)
number of electron 674.0000014 magnetization 47.3845346
augmentation part 200.8495008 magnetization 32.8714364
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.876572 electrons x Angstroem
Tr[quadrupol] -14409.925370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022479 eV
added-field ion interaction 65.017090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16102E+01 rms(broyden)= 0.16091E+01
rms(prec ) = 0.17610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
1.8588 1.2642 1.2642 0.8098 0.6852 0.6852 0.1062 0.3629 0.3061 0.2544
0.2020 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.64688176
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403299.15349497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.98932403
PAW double counting = 61620.73780706 -60002.37483710
entropy T*S EENTRO = -0.01284449
eigenvalues EBANDS = -2605.26437335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87060419 eV
energy without entropy = -383.85775970 energy(sigma->0) = -383.86632269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10044
total energy-change (2. order) : 0.1677306E+01 (-0.2566760E-01)
number of electron 674.0000014 magnetization 45.6704942
augmentation part 200.3887848 magnetization 31.2030334
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.780805 electrons x Angstroem
Tr[quadrupol] -14410.650941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017835 eV
added-field ion interaction 60.243470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10364E+01 rms(broyden)= 0.10356E+01
rms(prec ) = 0.11735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6565
1.8054 1.3152 1.3152 0.7557 0.7557 0.8451 0.3976 0.1062 0.3217 0.2826
0.2530 0.2077 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.87790578
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403316.61507597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.13459938
PAW double counting = 61586.18970295 -59967.34646739
entropy T*S EENTRO = -0.01512099
eigenvalues EBANDS = -2582.97977522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.19329859 eV
energy without entropy = -382.17817760 energy(sigma->0) = -382.18825826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.4093679E+01 (-0.6124876E-01)
number of electron 674.0000014 magnetization 44.6919082
augmentation part 200.8679739 magnetization 30.7962943
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.041468 electrons x Angstroem
Tr[quadrupol] -14407.344458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031731 eV
added-field ion interaction 74.140445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15698E+01 rms(broyden)= 0.15690E+01
rms(prec ) = 0.17473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
1.7259 1.4264 1.4264 0.8104 0.8104 0.8684 0.4632 0.4632 0.1062 0.3347
0.2595 0.2595 0.2016 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.76098475
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403252.67614571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.88922015
PAW double counting = 61498.05186192 -59878.77949883
entropy T*S EENTRO = -0.01818707
eigenvalues EBANDS = -2663.07614609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.28697801 eV
energy without entropy = -386.26879095 energy(sigma->0) = -386.28091566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.1037706E+00 (-0.3153243E-01)
number of electron 674.0000014 magnetization 41.7692770
augmentation part 200.7476277 magnetization 28.3289067
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.997289 electrons x Angstroem
Tr[quadrupol] -14407.508100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029096 eV
added-field ion interaction 68.019854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14199E+01 rms(broyden)= 0.14199E+01
rms(prec ) = 0.15722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
1.9734 1.9734 1.0077 1.0077 0.8699 0.8699 0.5893 0.5893 0.1062 0.3531
0.2926 0.2562 0.2387 0.2026 0.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.64302804
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403267.24286094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.74725277
PAW double counting = 61447.72706306 -59827.71171170
entropy T*S EENTRO = -0.01483105
eigenvalues EBANDS = -2643.09962166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.39074861 eV
energy without entropy = -386.37591756 energy(sigma->0) = -386.38580493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12361
total energy-change (2. order) :-0.3673020E+01 (-0.1090235E+00)
number of electron 674.0000014 magnetization 40.2871435
augmentation part 200.3603736 magnetization 28.1500017
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.059245 electrons x Angstroem
Tr[quadrupol] -14406.767530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032824 eV
added-field ion interaction 72.245586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97289E+00 rms(broyden)= 0.97206E+00
rms(prec ) = 0.11053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
1.9768 1.9768 1.0955 1.0955 0.8836 0.8836 0.6311 0.6311 0.3739 0.1062
0.3052 0.2563 0.2510 0.2039 0.1598 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.86503276
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403263.32975410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.02865628
PAW double counting = 61327.84958563 -59706.82906885
entropy T*S EENTRO = -0.00409851
eigenvalues EBANDS = -2653.20505427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.06376820 eV
energy without entropy = -390.05966969 energy(sigma->0) = -390.06240203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) :-0.1809121E+01 (-0.2597459E-01)
number of electron 674.0000014 magnetization 37.4222466
augmentation part 200.3126629 magnetization 25.6798014
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.023412 electrons x Angstroem
Tr[quadrupol] -14407.619519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030641 eV
added-field ion interaction 69.801612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71236E+00 rms(broyden)= 0.71219E+00
rms(prec ) = 0.78419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
2.2724 2.2724 1.3005 1.3005 0.7407 0.7407 0.7916 0.7916 0.4802 0.4802
0.1062 0.3182 0.2767 0.2549 0.2161 0.1995 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.42324193
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403282.48554408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.18931435
PAW double counting = 61288.72076821 -59667.10308301
entropy T*S EENTRO = -0.00346259
eigenvalues EBANDS = -2632.17505660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.87288892 eV
energy without entropy = -391.86942633 energy(sigma->0) = -391.87173472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12214
total energy-change (2. order) :-0.2892920E+01 (-0.5807942E-01)
number of electron 674.0000014 magnetization 34.9856263
augmentation part 200.2776006 magnetization 24.0317980
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.050733 electrons x Angstroem
Tr[quadrupol] -14407.572461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032299 eV
added-field ion interaction 62.260068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64058E+00 rms(broyden)= 0.64053E+00
rms(prec ) = 0.67959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7907
3.2943 1.9874 1.4329 1.4329 0.8172 0.8172 0.7233 0.7233 0.5805 0.5805
0.1062 0.3358 0.3162 0.2656 0.2548 0.2129 0.1978 0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.88004044
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403293.84259557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.91343205
PAW double counting = 61243.58345307 -59621.55296362
entropy T*S EENTRO = -0.00318836
eigenvalues EBANDS = -2614.30491982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.76580895 eV
energy without entropy = -394.76262059 energy(sigma->0) = -394.76474616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11983
total energy-change (2. order) :-0.2383564E+01 (-0.4413436E-01)
number of electron 674.0000014 magnetization 31.8848202
augmentation part 200.2376530 magnetization 21.6543608
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.048691 electrons x Angstroem
Tr[quadrupol] -14407.404418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032173 eV
added-field ion interaction 59.010194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63491E+00 rms(broyden)= 0.63490E+00
rms(prec ) = 0.68064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8164
3.8640 1.9591 1.5466 1.5466 0.9178 0.9178 0.7431 0.7431 0.5727 0.5727
0.3748 0.1062 0.3264 0.2689 0.2548 0.2377 0.2092 0.1970 0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.63029157
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403292.35964313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.09556817
PAW double counting = 61223.07501316 -59601.02425088
entropy T*S EENTRO = -0.00903293
eigenvalues EBANDS = -2613.11825221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.14937337 eV
energy without entropy = -397.14034045 energy(sigma->0) = -397.14636240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12404
total energy-change (2. order) :-0.2942542E+01 (-0.5998865E-01)
number of electron 674.0000014 magnetization 27.6171187
augmentation part 200.2041952 magnetization 18.3850171
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.975311 electrons x Angstroem
Tr[quadrupol] -14407.519760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027828 eV
added-field ion interaction 49.061181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57434E+00 rms(broyden)= 0.57433E+00
rms(prec ) = 0.61304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
4.5668 1.9699 1.6187 1.6187 1.0252 1.0252 0.7308 0.7308 0.5732 0.5732
0.4134 0.4134 0.1062 0.3010 0.2745 0.2541 0.1536 0.2125 0.2008 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.68562391
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403294.17554044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.67625079
PAW double counting = 61224.34075527 -59602.42403587
entropy T*S EENTRO = -0.01870448
eigenvalues EBANDS = -2601.73719698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.09191494 eV
energy without entropy = -400.07321046 energy(sigma->0) = -400.08568011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12941
total energy-change (2. order) :-0.3622743E+01 (-0.8710980E-01)
number of electron 674.0000014 magnetization 24.3522599
augmentation part 200.1433940 magnetization 16.7272727
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.796292 electrons x Angstroem
Tr[quadrupol] -14408.157157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018550 eV
added-field ion interaction 32.928482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54718E+00 rms(broyden)= 0.54713E+00
rms(prec ) = 0.56716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8558
5.0171 2.0247 1.6552 1.6552 1.0557 1.0557 0.7339 0.7339 0.5934 0.5934
0.4577 0.4577 0.1062 0.2906 0.2906 0.2497 0.2497 0.1536 0.2168 0.1987
0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.56220276
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403305.03837215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54724009
PAW double counting = 61219.00779274 -59597.06837644
entropy T*S EENTRO = -0.02933553
eigenvalues EBANDS = -2575.25674245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.71465811 eV
energy without entropy = -403.68532259 energy(sigma->0) = -403.70487961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11999
total energy-change (2. order) :-0.2089838E+01 (-0.4829763E-01)
number of electron 674.0000014 magnetization 24.4072789
augmentation part 200.0541837 magnetization 18.1719926
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.709412 electrons x Angstroem
Tr[quadrupol] -14409.973573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014723 eV
added-field ion interaction 54.735119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57852E+00 rms(broyden)= 0.57849E+00
rms(prec ) = 0.59215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8272
5.0226 2.0118 1.6510 1.6510 1.0642 1.0642 0.7389 0.7389 0.6049 0.6049
0.4587 0.4587 0.1062 0.2948 0.2948 0.2559 0.2559 0.1536 0.2141 0.1984
0.1855 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.37266653
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403311.05694586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85699078
PAW double counting = 61168.03480374 -59545.63009843
entropy T*S EENTRO = -0.03227251
eigenvalues EBANDS = -2591.91057328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.80449617 eV
energy without entropy = -405.77222366 energy(sigma->0) = -405.79373866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10488
total energy-change (2. order) :-0.3487607E-01 (-0.1402775E-02)
number of electron 674.0000014 magnetization 23.3457738
augmentation part 200.0481156 magnetization 17.0690242
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.694627 electrons x Angstroem
Tr[quadrupol] -14409.196118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014116 eV
added-field ion interaction 39.086893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58417E+00 rms(broyden)= 0.58416E+00
rms(prec ) = 0.59884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8023
4.9779 2.0151 1.6354 1.6354 1.0644 1.0644 0.7394 0.7394 0.6114 0.6114
0.3698 0.4612 0.4612 0.1062 0.2931 0.2931 0.2546 0.2546 0.2150 0.1536
0.1986 0.1834 0.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.72504861
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403310.89172638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81092840
PAW double counting = 61169.58627168 -59547.20878235
entropy T*S EENTRO = -0.03178976
eigenvalues EBANDS = -2576.39025530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.83937224 eV
energy without entropy = -405.80758248 energy(sigma->0) = -405.82877565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11175
total energy-change (2. order) :-0.4371422E+00 (-0.4176015E-02)
number of electron 674.0000014 magnetization 24.5082584
augmentation part 200.0213040 magnetization 18.7236102
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.664522 electrons x Angstroem
Tr[quadrupol] -14410.421696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012919 eV
added-field ion interaction 55.236979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61514E+00 rms(broyden)= 0.61513E+00
rms(prec ) = 0.63200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
4.9064 2.0737 1.5736 1.6013 1.6013 1.0909 1.0909 0.7535 0.7535 0.6270
0.6270 0.4721 0.4721 0.1062 0.3414 0.3414 0.2931 0.2931 0.2538 0.2538
0.1536 0.2135 0.1984 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.87633126
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403316.13476875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44287914
PAW double counting = 61171.24361253 -59548.87774390
entropy T*S EENTRO = -0.03049983
eigenvalues EBANDS = -2587.35725771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.27651439 eV
energy without entropy = -406.24601457 energy(sigma->0) = -406.26634778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) : 0.4101159E+00 (-0.2943195E-02)
number of electron 674.0000014 magnetization 26.6021460
augmentation part 200.0557121 magnetization 20.1331767
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.693236 electrons x Angstroem
Tr[quadrupol] -14409.531572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014059 eV
added-field ion interaction 41.076992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57356E+00 rms(broyden)= 0.57356E+00
rms(prec ) = 0.58789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8626
4.8349 2.4581 2.0867 1.6116 1.6116 1.1189 1.1189 0.7660 0.7660 0.6303
0.6303 0.4673 0.4673 0.4070 0.4070 0.1062 0.2948 0.2948 0.2556 0.2556
0.1536 0.2171 0.2171 0.1986 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.71520399
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403315.04052616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86223100
PAW double counting = 61166.51120216 -59543.98156601
entropy T*S EENTRO = -0.03166938
eigenvalues EBANDS = -2574.46220699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.86639851 eV
energy without entropy = -405.83472913 energy(sigma->0) = -405.85584205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12451
total energy-change (2. order) : 0.4110196E+00 (-0.7519998E-02)
number of electron 674.0000014 magnetization 29.0874023
augmentation part 200.0798742 magnetization 21.4256841
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.750297 electrons x Angstroem
Tr[quadrupol] -14408.999873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016469 eV
added-field ion interaction 35.503676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53027E+00 rms(broyden)= 0.53027E+00
rms(prec ) = 0.55558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
4.7865 3.9364 2.0720 1.6874 1.6874 1.1803 1.1803 0.7960 0.7960 0.6330
0.6330 0.5539 0.5539 0.5373 0.4238 0.1062 0.2854 0.2854 0.2860 0.2690
0.2571 0.1536 0.2108 0.1878 0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.13947762
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403313.72033322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31830739
PAW double counting = 61182.01955506 -59559.45983336
entropy T*S EENTRO = -0.02483425
eigenvalues EBANDS = -2570.28865099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.45537889 eV
energy without entropy = -405.43054464 energy(sigma->0) = -405.44710080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12722
total energy-change (2. order) : 0.1533675E+00 (-0.6900645E-02)
number of electron 674.0000014 magnetization 32.5194672
augmentation part 200.0786542 magnetization 23.6495217
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.789375 electrons x Angstroem
Tr[quadrupol] -14408.524314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018229 eV
added-field ion interaction 32.642471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54524E+00 rms(broyden)= 0.54522E+00
rms(prec ) = 0.57849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
5.5563 4.6573 2.0791 1.7223 1.7223 1.2344 1.2344 0.8285 0.8285 0.6787
0.6787 0.5586 0.5586 0.5592 0.4182 0.1062 0.2932 0.2932 0.2956 0.2746
0.2510 0.2403 0.1536 0.2150 0.1986 0.1867 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.27651305
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403310.59645449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62335407
PAW double counting = 61222.67098343 -59600.32283632
entropy T*S EENTRO = -0.01260032
eigenvalues EBANDS = -2570.50190366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.30201137 eV
energy without entropy = -405.28941105 energy(sigma->0) = -405.29781126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12986
total energy-change (2. order) : 0.3125453E+00 (-0.8449732E-02)
number of electron 674.0000014 magnetization 25.4855227
augmentation part 200.1041539 magnetization 15.6279002
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.830740 electrons x Angstroem
Tr[quadrupol] -14408.058139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020190 eV
added-field ion interaction 31.874384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61264E+00 rms(broyden)= 0.61263E+00
rms(prec ) = 0.65445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
5.9079 1.7107 1.7107 2.0566 1.8162 1.8162 1.1926 1.1926 0.8319 0.8319
0.6840 0.6840 0.6330 0.5296 0.5296 0.4028 0.1062 0.3082 0.3082 0.3028
0.2690 0.2505 0.2457 0.1536 0.2139 0.1983 0.1876 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.50646570
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403305.17803925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20706071
PAW double counting = 61276.44627676 -59654.30855276
entropy T*S EENTRO = -0.00702843
eigenvalues EBANDS = -2575.21658170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.98946612 eV
energy without entropy = -404.98243769 energy(sigma->0) = -404.98712331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14848
total energy-change (2. order) :-0.1609231E+01 (-0.4263655E-01)
number of electron 674.0000014 magnetization 22.0398092
augmentation part 200.0060998 magnetization 14.3936323
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.670016 electrons x Angstroem
Tr[quadrupol] -14410.453244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013133 eV
added-field ion interaction 49.696397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58660E+00 rms(broyden)= 0.58653E+00
rms(prec ) = 0.59788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9490
6.8106 2.1226 2.1226 2.0821 1.8914 1.8914 1.1973 1.1973 0.8492 0.8492
0.6980 0.6980 0.6181 0.5361 0.5361 0.4049 0.1062 0.3185 0.3185 0.3067
0.2892 0.2651 0.2552 0.1536 0.2192 0.2153 0.1983 0.1888 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.33553443
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403319.56522663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39535439
PAW double counting = 61220.11583963 -59597.88441508
entropy T*S EENTRO = -0.02443020
eigenvalues EBANDS = -2578.53228604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.59869665 eV
energy without entropy = -406.57426644 energy(sigma->0) = -406.59055325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14130
total energy-change (2. order) :-0.1056175E+01 (-0.2425107E-01)
number of electron 674.0000014 magnetization 16.8149667
augmentation part 199.9442691 magnetization 10.8016137
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.545539 electrons x Angstroem
Tr[quadrupol] -14411.576681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008707 eV
added-field ion interaction 48.602141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64009E+00 rms(broyden)= 0.64005E+00
rms(prec ) = 0.67008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0090
8.2413 2.4635 2.4635 2.1398 1.9262 1.9262 1.2226 1.2226 0.8748 0.8748
0.7142 0.7142 0.5890 0.5890 0.4998 0.4214 0.3735 0.3735 0.1062 0.2985
0.2985 0.1536 0.2664 0.2525 0.2409 0.2409 0.2142 0.1983 0.1880 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.24570572
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403330.32655700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44609912
PAW double counting = 61203.23723089 -59580.90322810
entropy T*S EENTRO = -0.02961255
eigenvalues EBANDS = -2566.88544278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65487183 eV
energy without entropy = -407.62525928 energy(sigma->0) = -407.64500098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14682
total energy-change (2. order) :-0.5939234E+00 (-0.3243793E-01)
number of electron 674.0000014 magnetization 10.0718287
augmentation part 199.8629728 magnetization 6.3487088
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.260103 electrons x Angstroem
Tr[quadrupol] -14412.585368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001979 eV
added-field ion interaction 11.531914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69126E+00 rms(broyden)= 0.69122E+00
rms(prec ) = 0.76310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
9.8779 2.5834 2.5834 2.1916 1.8911 1.8911 1.2421 1.2421 0.8923 0.8923
0.7212 0.7212 0.5963 0.5963 0.4982 0.4184 0.4184 0.4135 0.1062 0.3009
0.2726 0.2726 0.2777 0.2547 0.2547 0.1536 0.2136 0.1982 0.1907 0.1907
0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.18220596
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403357.81169040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08321562
PAW double counting = 61164.53353705 -59541.71994739
entropy T*S EENTRO = -0.01042400
eigenvalues EBANDS = -2503.06662494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.24879524 eV
energy without entropy = -408.23837124 energy(sigma->0) = -408.24532057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14953
total energy-change (2. order) :-0.1423804E+00 (-0.3210460E-01)
number of electron 674.0000014 magnetization 7.5405647
augmentation part 199.8159352 magnetization 5.7171605
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.078124 electrons x Angstroem
Tr[quadrupol] -14415.464847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 4.862225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49153E+00 rms(broyden)= 0.49150E+00
rms(prec ) = 0.51722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0579
10.8182 2.6171 2.6171 2.1882 1.8630 1.8630 1.2479 1.2479 0.9038 0.9038
0.7207 0.7207 0.5709 0.5709 0.5351 0.4694 0.4694 0.4034 0.1062 0.2901
0.2901 0.3031 0.2849 0.2583 0.2583 0.1536 0.2110 0.2052 0.2007 0.1970
0.1856 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.51431772
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403393.78559931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06282415
PAW double counting = 61107.86878119 -59484.49413295
entropy T*S EENTRO = 0.01177206
eigenvalues EBANDS = -2461.13007135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.39117562 eV
energy without entropy = -408.40294768 energy(sigma->0) = -408.39509964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12469
total energy-change (2. order) :-0.7785260E+00 (-0.6042556E-02)
number of electron 674.0000014 magnetization 7.4717870
augmentation part 199.8381631 magnetization 6.0637684
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.044429 electrons x Angstroem
Tr[quadrupol] -14416.504258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 3.162815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40736E+00 rms(broyden)= 0.40735E+00
rms(prec ) = 0.41459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
11.1820 2.6513 2.6513 2.0539 1.9526 1.9526 1.2389 1.2389 0.8902 0.8902
0.7020 0.7020 0.6446 0.6446 0.5700 0.5700 0.5108 0.4187 0.3938 0.3938
0.1062 0.3014 0.3014 0.2628 0.2564 0.2564 0.2410 0.1536 0.2141 0.1983
0.1880 0.1819 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81502782
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403402.52166739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29315584
PAW double counting = 61102.16045152 -59478.80466439
entropy T*S EENTRO = 0.01436385
eigenvalues EBANDS = -2450.68730174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.16970162 eV
energy without entropy = -409.18406546 energy(sigma->0) = -409.17448957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.3714141E+00 (-0.1549407E-02)
number of electron 674.0000014 magnetization 5.4209492
augmentation part 199.8805976 magnetization 4.0384288
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.074618 electrons x Angstroem
Tr[quadrupol] -14416.354099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction 5.757225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37212E+00 rms(broyden)= 0.37211E+00
rms(prec ) = 0.38145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
14.4508 2.6864 2.6864 2.2582 2.2582 1.7700 1.2942 1.2942 1.0641 1.0641
0.8211 0.8211 0.6803 0.6803 0.6192 0.6192 0.4958 0.4958 0.4081 0.4081
0.1062 0.3111 0.3111 0.3009 0.2687 0.2543 0.2543 0.1536 0.2278 0.2145
0.1983 0.1882 0.1819 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.40933286
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403392.30176591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85497439
PAW double counting = 61136.75783988 -59513.85846083
entropy T*S EENTRO = 0.01354905
eigenvalues EBANDS = -2462.97751800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54111569 eV
energy without entropy = -409.55466474 energy(sigma->0) = -409.54563204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13619
total energy-change (2. order) :-0.5930720E+00 (-0.1150273E-01)
number of electron 674.0000014 magnetization 4.6249733
augmentation part 199.9527829 magnetization 3.6353087
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.071706 electrons x Angstroem
Tr[quadrupol] -14416.484641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 5.746438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28463E+00 rms(broyden)= 0.28461E+00
rms(prec ) = 0.31963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
16.6513 2.7449 2.7449 2.2181 2.2181 1.6790 1.3847 1.3847 1.0912 1.0912
0.8429 0.8429 0.7030 0.7030 0.5609 0.5609 0.5207 0.5207 0.4720 0.1062
0.3841 0.3292 0.3292 0.3190 0.2933 0.1536 0.2654 0.2517 0.2474 0.2309
0.2144 0.1983 0.1882 0.1819 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.39855818
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403371.84725089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14804216
PAW double counting = 61185.71494472 -59563.60601910
entropy T*S EENTRO = 0.00994056
eigenvalues EBANDS = -2482.51333621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13418771 eV
energy without entropy = -410.14412827 energy(sigma->0) = -410.13750123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12196
total energy-change (2. order) :-0.1694852E+00 (-0.3911980E-02)
number of electron 674.0000014 magnetization 4.1752227
augmentation part 199.9903326 magnetization 3.3112867
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.065999 electrons x Angstroem
Tr[quadrupol] -14416.675896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction 5.092228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23348E+00 rms(broyden)= 0.23347E+00
rms(prec ) = 0.25737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
18.4353 2.7677 2.7677 2.1244 2.1244 1.6780 1.4973 1.4973 1.0940 1.0940
0.8928 0.8928 0.7286 0.7286 0.5775 0.5775 0.5855 0.5199 0.5199 0.3924
0.3924 0.1062 0.3203 0.3203 0.3016 0.2665 0.2542 0.2542 0.2315 0.1536
0.2142 0.1983 0.1817 0.1876 0.1876 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.74437100
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403364.01756626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89899227
PAW double counting = 61197.51287824 -59575.60788768
entropy T*S EENTRO = 0.00680140
eigenvalues EBANDS = -2489.40219476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30367291 eV
energy without entropy = -410.31047431 energy(sigma->0) = -410.30594004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11493
total energy-change (2. order) :-0.3169393E+00 (-0.2321850E-02)
number of electron 674.0000014 magnetization 2.9517944
augmentation part 200.0191956 magnetization 2.1906398
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.079771 electrons x Angstroem
Tr[quadrupol] -14416.921557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction 6.154773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19731E+00 rms(broyden)= 0.19730E+00
rms(prec ) = 0.21321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
20.3968 2.5376 2.5376 2.3076 2.3076 1.7221 1.5368 1.5368 1.0977 1.0977
0.9705 0.9705 0.7594 0.7594 0.5924 0.5924 0.6075 0.5199 0.5199 0.4186
0.4186 0.1062 0.3484 0.3076 0.3076 0.2915 0.2681 0.2506 0.2506 0.1536
0.2281 0.2145 0.1983 0.1882 0.1819 0.1695 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.80685727
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403358.60191892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50879595
PAW double counting = 61198.29318478 -59576.42756709
entropy T*S EENTRO = 0.00622293
eigenvalues EBANDS = -2495.76712004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62061225 eV
energy without entropy = -410.62683517 energy(sigma->0) = -410.62268655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11300
total energy-change (2. order) :-0.1689684E+00 (-0.2198155E-02)
number of electron 674.0000014 magnetization 2.1108353
augmentation part 200.0483415 magnetization 1.5917163
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.092203 electrons x Angstroem
Tr[quadrupol] -14417.167268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 6.563808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17415E+00 rms(broyden)= 0.17413E+00
rms(prec ) = 0.20780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
21.7330 2.5303 2.5303 2.4437 2.4437 1.5425 1.4825 1.4825 1.1420 1.1420
1.0770 1.0770 0.7707 0.7707 0.5923 0.5923 0.5720 0.5720 0.5245 0.5245
0.4020 0.4020 0.1062 0.3189 0.3189 0.3196 0.2865 0.2669 0.2518 0.2518
0.1536 0.2291 0.2145 0.1983 0.1882 0.1819 0.1699 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.21583015
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403348.16286447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21024063
PAW double counting = 61193.81833047 -59572.04215881
entropy T*S EENTRO = 0.00365607
eigenvalues EBANDS = -2506.39354754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78958063 eV
energy without entropy = -410.79323669 energy(sigma->0) = -410.79079932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) : 0.3711199E-01 (-0.1155962E-02)
number of electron 674.0000014 magnetization 2.0946688
augmentation part 200.0682429 magnetization 1.7389067
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.108787 electrons x Angstroem
Tr[quadrupol] -14417.019488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction 7.419778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15622E+00 rms(broyden)= 0.15621E+00
rms(prec ) = 0.18591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
21.8149 2.5219 2.5219 2.4638 2.4638 1.4976 1.4976 1.4585 1.2267 1.2267
1.0970 1.0970 0.7756 0.7756 0.5968 0.5968 0.6127 0.6127 0.4998 0.4998
0.4701 0.3974 0.3974 0.1062 0.3130 0.3130 0.2929 0.2882 0.2668 0.1536
0.2512 0.2483 0.2293 0.2145 0.1983 0.1882 0.1819 0.1694 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.07170280
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403336.38794806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13376202
PAW double counting = 61192.20900290 -59570.57007421
entropy T*S EENTRO = 0.00155730
eigenvalues EBANDS = -2518.77140426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75246864 eV
energy without entropy = -410.75402594 energy(sigma->0) = -410.75298774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10553
total energy-change (2. order) :-0.1065383E+00 (-0.5990825E-03)
number of electron 674.0000014 magnetization 2.0105618
augmentation part 200.0772317 magnetization 1.6604388
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.139731 electrons x Angstroem
Tr[quadrupol] -14416.473205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000571 eV
added-field ion interaction 9.113408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14241E+00 rms(broyden)= 0.14241E+00
rms(prec ) = 0.17034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
21.9878 2.6556 2.6556 2.4335 2.4335 1.7046 1.4300 1.4300 1.3877 1.3877
1.0241 1.0241 0.8078 0.8078 0.6871 0.6871 0.5984 0.5984 0.5765 0.5046
0.5046 0.4259 0.4259 0.1062 0.3495 0.3134 0.3134 0.3030 0.2664 0.2664
0.2509 0.2509 0.1536 0.2289 0.2145 0.1983 0.1882 0.1819 0.1694 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76510741
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403322.49384205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94717248
PAW double counting = 61191.59747662 -59570.06496362
entropy T*S EENTRO = 0.00139200
eigenvalues EBANDS = -2534.17228265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85900694 eV
energy without entropy = -410.86039895 energy(sigma->0) = -410.85947094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11220
total energy-change (2. order) :-0.1310946E+00 (-0.8319804E-03)
number of electron 674.0000014 magnetization 1.5821168
augmentation part 200.0919881 magnetization 1.2575202
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.189328 electrons x Angstroem
Tr[quadrupol] -14415.610186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001049 eV
added-field ion interaction 11.218438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12409E+00 rms(broyden)= 0.12409E+00
rms(prec ) = 0.15036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
22.4474 2.8714 2.8714 2.4134 2.4134 1.9992 1.4938 1.4938 1.3318 1.3318
1.0482 1.0482 0.8097 0.8097 0.7421 0.7421 0.5974 0.5974 0.5919 0.5199
0.5199 0.4859 0.4016 0.4016 0.1062 0.3167 0.3167 0.3167 0.2867 0.1536
0.2694 0.2552 0.2552 0.2437 0.2291 0.2145 0.1983 0.1882 0.1819 0.1694
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.86966020
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403301.22831909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70583897
PAW double counting = 61190.82496412 -59569.44553881
entropy T*S EENTRO = 0.00083600
eigenvalues EBANDS = -2557.27847584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99010158 eV
energy without entropy = -410.99093758 energy(sigma->0) = -410.99038024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11590
total energy-change (2. order) :-0.1260446E+00 (-0.8912366E-03)
number of electron 674.0000014 magnetization 0.8492374
augmentation part 200.1119884 magnetization 0.6204260
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.251067 electrons x Angstroem
Tr[quadrupol] -14414.664622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001844 eV
added-field ion interaction 14.127620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10914E+00 rms(broyden)= 0.10914E+00
rms(prec ) = 0.13970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
23.0646 3.0558 3.0558 2.4338 2.4338 2.1718 1.4860 1.4860 1.3928 1.3928
1.0829 1.0829 0.7939 0.7939 0.8000 0.8000 0.5929 0.5929 0.5616 0.5616
0.5540 0.5540 0.4274 0.4274 0.3871 0.1062 0.3129 0.3129 0.3049 0.2833
0.2672 0.1536 0.2498 0.2498 0.2457 0.2288 0.2145 0.1983 0.1882 0.1819
0.1694 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.77804725
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403276.36592021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45399598
PAW double counting = 61188.44709065 -59567.22047989
entropy T*S EENTRO = -0.00004496
eigenvalues EBANDS = -2584.76976786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11614617 eV
energy without entropy = -411.11610121 energy(sigma->0) = -411.11613118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.1152695E+00 (-0.8189344E-03)
number of electron 674.0000014 magnetization 0.4615940
augmentation part 200.1310064 magnetization 0.3873903
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.307421 electrons x Angstroem
Tr[quadrupol] -14413.651376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002765 eV
added-field ion interaction 17.298665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92326E-01 rms(broyden)= 0.92324E-01
rms(prec ) = 0.12338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
23.1715 3.1989 3.1989 2.4440 2.4440 2.1981 1.4631 1.4631 1.4775 1.4775
1.0910 1.0910 0.7988 0.7988 0.8122 0.8122 0.6449 0.6270 0.6270 0.5735
0.5735 0.4554 0.4554 0.4384 0.4384 0.1062 0.3439 0.3186 0.3186 0.3028
0.1536 0.2772 0.2678 0.2520 0.2520 0.2395 0.2291 0.2145 0.1983 0.1882
0.1819 0.1694 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.94817079
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403250.72196151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21413638
PAW double counting = 61184.66354220 -59563.55256723
entropy T*S EENTRO = -0.00093868
eigenvalues EBANDS = -2613.34273046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23141565 eV
energy without entropy = -411.23047697 energy(sigma->0) = -411.23110275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11249
total energy-change (2. order) :-0.8991974E-01 (-0.5546739E-03)
number of electron 674.0000014 magnetization 0.4222876
augmentation part 200.1385072 magnetization 0.4336973
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.350111 electrons x Angstroem
Tr[quadrupol] -14412.609742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003586 eV
added-field ion interaction 17.611696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75880E-01 rms(broyden)= 0.75877E-01
rms(prec ) = 0.10285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
23.0001 3.4951 3.4951 2.4494 2.4494 1.7336 1.7336 1.7368 1.4672 1.4672
1.0794 1.0794 0.9701 0.9085 0.9085 0.7829 0.7829 0.6494 0.6494 0.5915
0.5915 0.4965 0.4965 0.4815 0.3979 0.3979 0.1062 0.3254 0.3137 0.3137
0.3033 0.1536 0.2764 0.2673 0.2510 0.2510 0.2409 0.2289 0.2145 0.1983
0.1882 0.1819 0.1694 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.26038077
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403230.64825974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04083901
PAW double counting = 61185.43256163 -59564.38890663
entropy T*S EENTRO = -0.00078954
eigenvalues EBANDS = -2633.57809377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.32133539 eV
energy without entropy = -411.32054585 energy(sigma->0) = -411.32107221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12084
total energy-change (2. order) :-0.1075627E+00 (-0.9030665E-03)
number of electron 674.0000014 magnetization 0.3897186
augmentation part 200.1385369 magnetization 0.4053173
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.402181 electrons x Angstroem
Tr[quadrupol] -14411.221029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004732 eV
added-field ion interaction 19.030996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45010E-01 rms(broyden)= 0.45000E-01
rms(prec ) = 0.56116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
23.2170 2.9998 2.3424 2.3424 2.4742 1.6781 1.6781 1.2859 1.2859 1.2239
1.0418 1.0418 0.7807 0.6787 0.6787 0.6158 0.6158 0.5627 0.5627 0.5124
0.4215 0.3700 0.3700 0.2687 0.2687 0.1498 0.1498 0.3100 0.2999 0.2999
0.2736 0.2678 0.2382 0.2442 0.2030 0.2030 0.1681 0.1681 0.1865 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.67853516
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403206.00643355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.85146907
PAW double counting = 61193.74854600 -59572.75863904
entropy T*S EENTRO = -0.00089866
eigenvalues EBANDS = -2659.50240998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42889812 eV
energy without entropy = -411.42799946 energy(sigma->0) = -411.42859857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11370
total energy-change (2. order) :-0.4496552E-01 (-0.3737234E-03)
number of electron 674.0000014 magnetization 0.6664143
augmentation part 200.1156971 magnetization 0.6663718
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.360996 electrons x Angstroem
Tr[quadrupol] -14411.335749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003812 eV
added-field ion interaction 18.159246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33043E-01 rms(broyden)= 0.33017E-01
rms(prec ) = 0.34839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
22.9258 3.1128 3.1128 2.3234 2.3234 1.6307 1.6307 1.4860 1.3059 1.3059
1.0421 1.0421 0.7118 0.7118 0.6941 0.6941 0.6076 0.6076 0.5061 0.5061
0.4538 0.3826 0.3751 0.1491 0.1491 0.3381 0.2639 0.2639 0.3036 0.3036
0.1682 0.1682 0.1809 0.1869 0.2034 0.2034 0.2827 0.2680 0.2680 0.2379
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.80770486
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403213.01135213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86157141
PAW double counting = 61195.67950774 -59574.53977394
entropy T*S EENTRO = -0.00015345
eigenvalues EBANDS = -2651.83230099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47386364 eV
energy without entropy = -411.47371019 energy(sigma->0) = -411.47381249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.1552192E-01 (-0.3070677E-03)
number of electron 674.0000014 magnetization 0.6728897
augmentation part 200.1030554 magnetization 0.6003352
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.380419 electrons x Angstroem
Tr[quadrupol] -14410.814358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004234 eV
added-field ion interaction 19.136249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30525E-01 rms(broyden)= 0.30512E-01
rms(prec ) = 0.31911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
22.9260 4.3658 3.0188 2.3477 2.3477 1.7111 1.6510 1.6510 1.2899 1.2899
1.0935 1.0935 0.8019 0.8019 0.6628 0.6628 0.6738 0.6738 0.5398 0.5191
0.5191 0.4192 0.3702 0.3702 0.1454 0.1454 0.2771 0.2771 0.3151 0.3011
0.3011 0.1681 0.1681 0.1809 0.1872 0.2023 0.2023 0.2775 0.2679 0.2386
0.2499 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.78428609
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403206.17489716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.83532760
PAW double counting = 61197.53037779 -59576.36655586
entropy T*S EENTRO = -0.00019492
eigenvalues EBANDS = -2659.65866197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48938556 eV
energy without entropy = -411.48919064 energy(sigma->0) = -411.48932059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11600
total energy-change (2. order) :-0.3355389E-01 (-0.3111413E-03)
number of electron 674.0000014 magnetization 0.3593005
augmentation part 200.0941781 magnetization 0.2726953
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.393284 electrons x Angstroem
Tr[quadrupol] -14410.340693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004525 eV
added-field ion interaction 19.783418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32779E-01 rms(broyden)= 0.32775E-01
rms(prec ) = 0.34179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
23.1573 5.6144 2.7331 2.3653 2.3653 1.9718 1.5621 1.5621 1.2790 1.2790
1.1470 1.1470 0.8874 0.8874 0.7218 0.7218 0.6347 0.6347 0.5355 0.5355
0.5210 0.4746 0.4219 0.1440 0.1440 0.3715 0.3639 0.2689 0.2689 0.3160
0.3014 0.3014 0.1682 0.1682 0.1808 0.1872 0.2025 0.2025 0.2775 0.2679
0.2380 0.2517 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.43116379
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403199.08329819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78335721
PAW double counting = 61199.08919785 -59577.91471096
entropy T*S EENTRO = -0.00017199
eigenvalues EBANDS = -2667.38941004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52293945 eV
energy without entropy = -411.52276746 energy(sigma->0) = -411.52288212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11706
total energy-change (2. order) :-0.6636897E-01 (-0.3188095E-03)
number of electron 674.0000014 magnetization 0.0346157
augmentation part 200.0943263 magnetization -0.0000901
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.396944 electrons x Angstroem
Tr[quadrupol] -14409.918698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004610 eV
added-field ion interaction 19.967527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29914E-01 rms(broyden)= 0.29910E-01
rms(prec ) = 0.32812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
23.4625 7.7879 2.3545 2.3545 2.6620 2.0189 1.6000 1.6000 1.3055 1.3055
1.1158 1.0336 1.0336 0.9443 0.9443 0.7268 0.7268 0.6325 0.6325 0.5796
0.5132 0.5132 0.4131 0.3924 0.1446 0.1446 0.3669 0.2709 0.2709 0.3325
0.3077 0.3077 0.3007 0.1682 0.1682 0.1811 0.1870 0.2023 0.2023 0.2733
0.2679 0.2379 0.2462 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.61518799
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403191.52182753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69169875
PAW double counting = 61198.78295355 -59577.61129956
entropy T*S EENTRO = 0.00000805
eigenvalues EBANDS = -2675.10696252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.58930842 eV
energy without entropy = -411.58931646 energy(sigma->0) = -411.58931110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11820
total energy-change (2. order) :-0.9202232E-01 (-0.3124888E-03)
number of electron 674.0000014 magnetization 0.0370791
augmentation part 200.0951320 magnetization 0.0552895
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.387839 electrons x Angstroem
Tr[quadrupol] -14410.249859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004400 eV
added-field ion interaction 32.238256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34417E-01 rms(broyden)= 0.34414E-01
rms(prec ) = 0.42318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
19.0926 7.3365 2.4935 1.9198 1.9198 2.0795 1.4429 1.4429 1.4974 1.1115
1.0080 1.0080 0.8215 0.8215 0.7126 0.7126 0.5128 0.5128 0.5281 0.1182
0.4072 0.4072 0.1386 0.3730 0.3691 0.3459 0.1677 0.1707 0.1860 0.1876
0.1980 0.3118 0.2728 0.2728 0.2924 0.2758 0.2672 0.2373 0.2457 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.88612672
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403186.56000380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.59065783
PAW double counting = 61195.36890438 -59574.18980881
entropy T*S EENTRO = 0.00020411
eigenvalues EBANDS = -2692.33834402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68133073 eV
energy without entropy = -411.68153485 energy(sigma->0) = -411.68139877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10572
total energy-change (2. order) :-0.2451913E-01 (-0.4857689E-04)
number of electron 674.0000014 magnetization 0.0961842
augmentation part 200.0926567 magnetization 0.1081796
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.381552 electrons x Angstroem
Tr[quadrupol] -14410.549076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004259 eV
added-field ion interaction 37.407653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28015E-01 rms(broyden)= 0.28015E-01
rms(prec ) = 0.34344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
18.7304 9.3003 2.5674 1.9188 1.9188 2.0393 2.0393 1.4878 1.4878 1.2175
1.0167 1.0167 0.8386 0.8386 0.7292 0.7292 0.5732 0.5128 0.5128 0.5188
0.1333 0.1333 0.3823 0.3823 0.3772 0.3604 0.2591 0.2591 0.1679 0.1701
0.1848 0.1877 0.2015 0.3141 0.2993 0.2827 0.2742 0.2673 0.2449 0.2430
0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.05566503
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403187.98134460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.58083189
PAW double counting = 61194.83713098 -59573.64715663
entropy T*S EENTRO = 0.00019117
eigenvalues EBANDS = -2696.11210056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70584986 eV
energy without entropy = -411.70604103 energy(sigma->0) = -411.70591359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11283
total energy-change (2. order) :-0.4360340E-01 (-0.8755496E-04)
number of electron 674.0000014 magnetization -0.0172709
augmentation part 200.0923114 magnetization -0.0191799
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.382413 electrons x Angstroem
Tr[quadrupol] -14410.278449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004278 eV
added-field ion interaction 34.069181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23344E-01 rms(broyden)= 0.23343E-01
rms(prec ) = 0.26284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
18.6617 9.7465 2.0006 2.0006 2.5748 2.2672 2.2672 1.4401 1.4401 1.1983
1.0222 1.0222 0.8543 0.8543 0.6795 0.6795 0.5938 0.5938 0.5606 0.5606
0.4026 0.4026 0.3797 0.3797 0.1336 0.1336 0.3279 0.2580 0.2580 0.1678
0.1701 0.1867 0.1867 0.2007 0.3094 0.2914 0.2802 0.2684 0.2524 0.2474
0.2392 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.71717401
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403187.29440078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54607147
PAW double counting = 61196.06957717 -59574.88681385
entropy T*S EENTRO = 0.00017939
eigenvalues EBANDS = -2693.46217353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.74945326 eV
energy without entropy = -411.74963265 energy(sigma->0) = -411.74951306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10868
total energy-change (2. order) :-0.1923501E-01 (-0.3755123E-04)
number of electron 674.0000014 magnetization -0.0795828
augmentation part 200.0944855 magnetization -0.0604978
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.377126 electrons x Angstroem
Tr[quadrupol] -14410.273274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004161 eV
added-field ion interaction 32.473002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18493E-01 rms(broyden)= 0.18493E-01
rms(prec ) = 0.20183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
18.9725 9.6902 2.6875 2.3218 2.3218 1.9831 1.9831 1.4336 1.4336 1.1765
1.0500 1.0500 0.8977 0.8977 0.6826 0.6826 0.7008 0.7008 0.5343 0.5343
0.4506 0.4387 0.3930 0.3772 0.1447 0.1447 0.2445 0.2445 0.1678 0.1703
0.1870 0.1870 0.1931 0.3264 0.3201 0.2958 0.2842 0.2842 0.2666 0.2532
0.2532 0.2454 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.12111169
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403188.35396251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53396116
PAW double counting = 61195.03700201 -59573.85298148
entropy T*S EENTRO = 0.00016069
eigenvalues EBANDS = -2690.81491269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76868827 eV
energy without entropy = -411.76884896 energy(sigma->0) = -411.76874184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.6243169E-02 (-0.2168297E-04)
number of electron 674.0000014 magnetization -0.0341909
augmentation part 200.0965654 magnetization -0.0046320
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.371634 electrons x Angstroem
Tr[quadrupol] -14410.390495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004040 eV
added-field ion interaction 33.108909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14661E-01 rms(broyden)= 0.14660E-01
rms(prec ) = 0.16088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
18.8316 9.9561 2.7915 2.3721 2.3721 1.9596 1.9596 1.4427 1.4427 1.1273
1.1273 1.1187 0.9805 0.9805 0.7188 0.7188 0.7232 0.7232 0.5782 0.5287
0.5287 0.4517 0.1417 0.1417 0.3930 0.3789 0.3512 0.2548 0.2548 0.1678
0.1704 0.1875 0.1875 0.1945 0.3153 0.3153 0.3027 0.2821 0.2821 0.2652
0.2395 0.2418 0.2460 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.75713959
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403189.66279610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53656683
PAW double counting = 61194.69974498 -59573.51610367
entropy T*S EENTRO = 0.00013978
eigenvalues EBANDS = -2690.15055571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77493144 eV
energy without entropy = -411.77507122 energy(sigma->0) = -411.77497804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9936
total energy-change (2. order) :-0.4397487E-02 (-0.1523404E-04)
number of electron 674.0000014 magnetization 0.0805582
augmentation part 200.0973759 magnetization 0.0983989
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.369374 electrons x Angstroem
Tr[quadrupol] -14410.410244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003991 eV
added-field ion interaction 32.907548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10968E-01 rms(broyden)= 0.10967E-01
rms(prec ) = 0.12273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
12.1579 9.7854 2.4655 2.4655 1.4445 1.4445 1.6618 1.4779 1.4779 1.1376
1.1376 0.9395 0.9395 0.6950 0.6950 0.6765 0.5542 0.5542 0.5113 0.4714
0.1358 0.3682 0.3614 0.3339 0.3339 0.2210 0.2210 0.1677 0.1702 0.1872
0.1925 0.3162 0.3059 0.2232 0.2849 0.2740 0.2638 0.2493 0.2431 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.55582779
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403190.46627092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54108364
PAW double counting = 61195.33933947 -59574.15688296
entropy T*S EENTRO = 0.00005740
eigenvalues EBANDS = -2689.15341621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77932893 eV
energy without entropy = -411.77938633 energy(sigma->0) = -411.77934806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11242
total energy-change (2. order) :-0.3090188E-02 (-0.2418460E-04)
number of electron 674.0000014 magnetization -0.0152994
augmentation part 200.0984742 magnetization -0.0250381
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.364381 electrons x Angstroem
Tr[quadrupol] -14410.532338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003884 eV
added-field ion interaction 33.549941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73459E-02 rms(broyden)= 0.73408E-02
rms(prec ) = 0.85315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
12.4691 10.5012 2.4639 2.4639 1.4568 1.4568 1.6733 1.4607 1.4607 1.2149
1.2149 0.9444 0.9444 0.6956 0.6956 0.6660 0.5921 0.5921 0.5075 0.5075
0.4365 0.1357 0.3463 0.3463 0.3635 0.2257 0.2257 0.3182 0.3182 0.1677
0.1703 0.1869 0.1919 0.2818 0.2770 0.2692 0.2428 0.2428 0.2350 0.2447
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.19832794
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.41666512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.55340987
PAW double counting = 61196.07079049 -59574.88878980
entropy T*S EENTRO = -0.00002305
eigenvalues EBANDS = -2687.86040232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78241912 eV
energy without entropy = -411.78239607 energy(sigma->0) = -411.78241144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9362
total energy-change (2. order) :-0.7249400E-02 (-0.9924277E-05)
number of electron 674.0000014 magnetization 0.0090248
augmentation part 200.1003192 magnetization 0.0166111
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.362743 electrons x Angstroem
Tr[quadrupol] -14410.500702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003849 eV
added-field ion interaction 33.399066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77646E-02 rms(broyden)= 0.77641E-02
rms(prec ) = 0.99487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
11.7600 11.7600 2.4595 2.4595 1.4963 1.4963 1.6574 1.6574 1.5382 1.5382
0.9323 0.9323 0.9766 0.8719 0.7163 0.7163 0.6585 0.5439 0.5439 0.5286
0.4800 0.1242 0.4043 0.3744 0.3463 0.3463 0.2271 0.2271 0.1677 0.1694
0.3257 0.1868 0.1921 0.2071 0.3122 0.2988 0.2854 0.2723 0.2459 0.2459
0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.04748774
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403191.55912125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54033481
PAW double counting = 61194.90847046 -59573.72322075
entropy T*S EENTRO = -0.00003594
eigenvalues EBANDS = -2688.56451645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78966852 eV
energy without entropy = -411.78963258 energy(sigma->0) = -411.78965654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8744
total energy-change (2. order) :-0.2527769E-02 (-0.6876720E-05)
number of electron 674.0000014 magnetization 0.0262352
augmentation part 200.1016272 magnetization 0.0266367
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.361930 electrons x Angstroem
Tr[quadrupol] -14410.500037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003832 eV
added-field ion interaction 33.324245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62281E-02 rms(broyden)= 0.62273E-02
rms(prec ) = 0.82625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
11.9720 11.9720 2.4478 2.4478 1.5385 1.5385 1.8885 1.8885 1.5669 1.5669
1.0108 1.0108 0.8986 0.8986 0.7319 0.7319 0.6962 0.6242 0.5337 0.5337
0.4952 0.1122 0.4318 0.3408 0.3408 0.3744 0.3642 0.2303 0.2303 0.1677
0.1695 0.1865 0.1891 0.2044 0.3220 0.3125 0.2881 0.2838 0.2722 0.2484
0.2437 0.2391 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.97268326
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403191.49664967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53792695
PAW double counting = 61194.87733376 -59573.69044488
entropy T*S EENTRO = -0.00005617
eigenvalues EBANDS = -2688.55392241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79219629 eV
energy without entropy = -411.79214011 energy(sigma->0) = -411.79217756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8025
total energy-change (2. order) :-0.1065746E-02 (-0.4068644E-05)
number of electron 674.0000014 magnetization 0.0186868
augmentation part 200.1027798 magnetization 0.0151728
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.360530 electrons x Angstroem
Tr[quadrupol] -14410.579982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003803 eV
added-field ion interaction 34.270994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40355E-02 rms(broyden)= 0.40338E-02
rms(prec ) = 0.54019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
12.3768 12.3768 2.4815 2.4815 2.4118 1.5340 1.5340 1.7801 1.5454 1.5454
1.1051 1.1051 0.9091 0.9091 0.8410 0.7218 0.7218 0.6661 0.5390 0.4870
0.4870 0.4742 0.1109 0.4001 0.3791 0.3351 0.3351 0.2341 0.2341 0.1676
0.1707 0.1768 0.1867 0.1911 0.3224 0.3224 0.2930 0.2930 0.2746 0.2746
0.2486 0.2440 0.2389 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.91946199
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403191.87133477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53874704
PAW double counting = 61195.12258043 -59573.93578854
entropy T*S EENTRO = -0.00010184
eigenvalues EBANDS = -2689.12775922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79326203 eV
energy without entropy = -411.79316019 energy(sigma->0) = -411.79322808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6597
total energy-change (2. order) :-0.4912441E-03 (-0.1019597E-05)
number of electron 674.0000014 magnetization 0.0056843
augmentation part 200.1028201 magnetization 0.0035920
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.359911 electrons x Angstroem
Tr[quadrupol] -14410.647244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003790 eV
added-field ion interaction 35.286004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28322E-02 rms(broyden)= 0.28315E-02
rms(prec ) = 0.38029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
9.4451 8.4051 2.3940 1.9476 1.8405 1.8405 1.3499 1.3499 1.1361 1.1361
1.3190 0.9448 0.8422 0.7089 0.7089 0.6787 0.5582 0.5582 0.5019 0.5019
0.4181 0.1105 0.3689 0.1673 0.1709 0.1709 0.1870 0.3413 0.2965 0.2965
0.3213 0.3097 0.2879 0.2822 0.2623 0.2623 0.2350 0.2350 0.2436 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.93448523
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.01696072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53858826
PAW double counting = 61195.16763833 -59573.98010220
entropy T*S EENTRO = -0.00010547
eigenvalues EBANDS = -2689.99822957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79375328 eV
energy without entropy = -411.79364781 energy(sigma->0) = -411.79371812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6340
total energy-change (2. order) :-0.2209893E-03 (-0.6883545E-06)
number of electron 674.0000014 magnetization 0.0020921
augmentation part 200.1032919 magnetization 0.0026899
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.359159 electrons x Angstroem
Tr[quadrupol] -14410.666777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003774 eV
added-field ion interaction 35.212296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16766E-02 rms(broyden)= 0.16755E-02
rms(prec ) = 0.22591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
9.5887 8.3398 2.3943 1.9561 1.9561 1.9462 1.1796 1.1796 1.3212 1.3212
1.3981 0.9892 0.8389 0.6988 0.6988 0.6603 0.6603 0.5874 0.5874 0.4811
0.4811 0.1129 0.4065 0.3676 0.1693 0.1693 0.1669 0.1868 0.3294 0.3294
0.2933 0.2933 0.3022 0.2854 0.2708 0.2708 0.2282 0.2373 0.2525 0.2432
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.86079313
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.28908028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53907916
PAW double counting = 61195.11665888 -59573.92906490
entropy T*S EENTRO = -0.00011426
eigenvalues EBANDS = -2689.65317886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79397427 eV
energy without entropy = -411.79386001 energy(sigma->0) = -411.79393618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5988
total energy-change (2. order) :-0.3629913E-03 (-0.3004439E-06)
number of electron 674.0000014 magnetization 0.0079627
augmentation part 200.1033442 magnetization 0.0091943
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.358832 electrons x Angstroem
Tr[quadrupol] -14410.674047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003767 eV
added-field ion interaction 35.180234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11329E-02 rms(broyden)= 0.11320E-02
rms(prec ) = 0.14080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
9.1924 8.8849 2.6140 2.0348 2.0348 1.9264 1.5850 1.2007 1.2007 1.2991
1.2991 0.9069 0.9069 0.8416 0.6939 0.6939 0.6786 0.5683 0.5683 0.5717
0.4601 0.1126 0.4246 0.3934 0.3307 0.3307 0.1664 0.1693 0.1693 0.1868
0.3309 0.3088 0.3088 0.2993 0.2181 0.2824 0.2663 0.2400 0.2400 0.2525
0.2477 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.82873784
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.36366273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53859928
PAW double counting = 61195.18049265 -59573.99397803
entropy T*S EENTRO = -0.00010951
eigenvalues EBANDS = -2689.54534963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79433726 eV
energy without entropy = -411.79422775 energy(sigma->0) = -411.79430075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6106
total energy-change (2. order) :-0.2357824E-03 (-0.3652791E-06)
number of electron 674.0000014 magnetization -0.0016632
augmentation part 200.1033096 magnetization -0.0017331
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.360132 electrons x Angstroem
Tr[quadrupol] -14409.923793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003794 eV
added-field ion interaction 20.264749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15711E-02 rms(broyden)= 0.15703E-02
rms(prec ) = 0.22082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
9.8274 8.0027 2.6896 2.1298 2.1298 1.9336 1.6734 1.1941 1.1941 1.2843
1.2843 1.0515 1.0515 0.8467 0.6269 0.6269 0.7298 0.6748 0.6014 0.6014
0.4442 0.4442 0.0933 0.4243 0.3928 0.3556 0.3556 0.1664 0.1685 0.1685
0.1835 0.2036 0.3246 0.3093 0.3018 0.2199 0.2824 0.2674 0.2674 0.2391
0.2525 0.2434 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.91322579
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.54440246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53895644
PAW double counting = 61195.26069723 -59574.07480362
entropy T*S EENTRO = -0.00011668
eigenvalues EBANDS = -2674.44906260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79457304 eV
energy without entropy = -411.79445636 energy(sigma->0) = -411.79453414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5101
total energy-change (2. order) :-0.2070352E-03 (-0.1538159E-06)
number of electron 674.0000014 magnetization -0.0035898
augmentation part 200.1033157 magnetization -0.0018754
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.359061 electrons x Angstroem
Tr[quadrupol] -14409.548192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003772 eV
added-field ion interaction 12.705384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61186E-03 rms(broyden)= 0.61032E-03
rms(prec ) = 0.72725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
9.9985 8.1643 2.8556 2.1422 2.1422 2.0215 1.6287 1.1769 1.1769 1.2817
1.2817 1.0741 1.0741 0.8701 0.8701 0.7304 0.6487 0.6487 0.6109 0.5828
0.5828 0.0764 0.4425 0.4425 0.4135 0.3860 0.3530 0.3530 0.1663 0.1687
0.1687 0.1829 0.2033 0.3236 0.3114 0.3017 0.2188 0.2824 0.2621 0.2621
0.2393 0.2525 0.2436 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.35388302
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.59725329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53867550
PAW double counting = 61195.21445247 -59574.02906159
entropy T*S EENTRO = -0.00011863
eigenvalues EBANDS = -2666.83629042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79478007 eV
energy without entropy = -411.79466145 energy(sigma->0) = -411.79474053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4743
total energy-change (2. order) :-0.2505533E-03 (-0.1423260E-06)
number of electron 674.0000014 magnetization -0.0006658
augmentation part 200.1033001 magnetization 0.0012942
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.357799 electrons x Angstroem
Tr[quadrupol] -14409.391149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003745 eV
added-field ion interaction 9.458130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13735E-02 rms(broyden)= 0.13728E-02
rms(prec ) = 0.19760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
9.5208 7.6058 2.4464 2.4464 1.7950 1.2506 1.2506 1.3338 1.1285 1.0331
1.0331 0.7490 0.7490 0.8418 0.6814 0.5133 0.5133 0.5884 0.5463 0.5463
0.0580 0.4816 0.4101 0.3902 0.3562 0.1668 0.1696 0.1696 0.1907 0.3152
0.3117 0.2937 0.2822 0.2682 0.2275 0.2339 0.2422 0.2484 0.2484 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.10665571
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.64592237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53840746
PAW double counting = 61195.20552743 -59574.02065995
entropy T*S EENTRO = -0.00012032
eigenvalues EBANDS = -2663.53985145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79503063 eV
energy without entropy = -411.79491031 energy(sigma->0) = -411.79499052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1544945E-03 (-0.6324012E-07)
number of electron 674.0000014 magnetization 0.0003471
augmentation part 200.1033180 magnetization 0.0015118
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.356990 electrons x Angstroem
Tr[quadrupol] -14409.345421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003728 eV
added-field ion interaction 8.371642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10430E-02 rms(broyden)= 0.10422E-02
rms(prec ) = 0.15455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0590
9.5318 7.6285 2.7286 2.6255 1.8722 1.5686 1.2574 1.2574 1.2154 1.0893
1.0893 0.8412 0.7025 0.7025 0.6198 0.6198 0.6613 0.5158 0.5158 0.5986
0.0616 0.5030 0.4840 0.4044 0.3580 0.3580 0.1668 0.1697 0.1698 0.1905
0.3159 0.3116 0.2170 0.2937 0.2819 0.2679 0.2342 0.2418 0.2480 0.2480
0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.02018449
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.75077647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53858890
PAW double counting = 61195.19122538 -59574.00660823
entropy T*S EENTRO = -0.00012062
eigenvalues EBANDS = -2662.34861143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79518512 eV
energy without entropy = -411.79506450 energy(sigma->0) = -411.79514491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3355
total energy-change (2. order) :-0.1382353E-03 (-0.9026647E-07)
number of electron 674.0000014 magnetization 0.0011326
augmentation part 200.1033510 magnetization 0.0019416
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.356272 electrons x Angstroem
Tr[quadrupol] -14409.352956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003713 eV
added-field ion interaction 8.354785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76279E-03 rms(broyden)= 0.76165E-03
rms(prec ) = 0.11364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
9.6226 7.6525 3.5689 2.3753 2.0054 1.6595 1.2557 1.2557 1.2223 1.1493
0.9827 0.9032 0.6931 0.6931 0.7252 0.7252 0.6232 0.6232 0.5037 0.5037
0.0602 0.5313 0.5313 0.4173 0.3618 0.3618 0.3610 0.1667 0.1696 0.1696
0.1905 0.3164 0.3119 0.2162 0.2940 0.2819 0.2681 0.2343 0.2427 0.2470
0.2470 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.00334254
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.84207170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53867514
PAW double counting = 61195.15504959 -59573.97060626
entropy T*S EENTRO = -0.00012090
eigenvalues EBANDS = -2662.24052464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79532336 eV
energy without entropy = -411.79520246 energy(sigma->0) = -411.79528306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3223
total energy-change (2. order) :-0.8972384E-04 (-0.7668352E-07)
number of electron 674.0000014 magnetization -0.0005813
augmentation part 200.1033809 magnetization -0.0000933
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.355849 electrons x Angstroem
Tr[quadrupol] -14409.412392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003704 eV
added-field ion interaction 9.406582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30471E-03 rms(broyden)= 0.30184E-03
rms(prec ) = 0.43103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
9.6236 7.6816 4.0416 2.1913 2.1913 1.6744 1.2575 1.2575 1.2030 1.1450
1.0422 1.0422 0.6970 0.6970 0.8092 0.7130 0.7130 0.6115 0.6115 0.4923
0.4923 0.0468 0.5131 0.4791 0.4121 0.3618 0.3618 0.3501 0.1666 0.1691
0.1699 0.1903 0.2106 0.3166 0.3120 0.2945 0.2816 0.2668 0.2342 0.2426
0.2474 0.2474 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.05514827
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.90769368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53876117
PAW double counting = 61195.12452018 -59573.94013716
entropy T*S EENTRO = -0.00012040
eigenvalues EBANDS = -2663.22682433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79541308 eV
energy without entropy = -411.79529269 energy(sigma->0) = -411.79537295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3245
total energy-change (2. order) :-0.9981154E-04 (-0.6379847E-07)
number of electron 674.0000014 magnetization -0.0007257
augmentation part 200.1034240 magnetization 0.0000146
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.355302 electrons x Angstroem
Tr[quadrupol] -14409.471190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003693 eV
added-field ion interaction 10.452220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22652E-03 rms(broyden)= 0.22268E-03
rms(prec ) = 0.24071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
9.6227 7.6744 4.2701 2.2161 2.2161 1.6751 1.4500 1.2582 1.2582 1.3191
1.1419 0.9447 0.9447 0.6980 0.6980 0.7451 0.7451 0.6274 0.6274 0.4984
0.4984 0.0450 0.5306 0.4926 0.4579 0.3901 0.3697 0.1668 0.1694 0.1700
0.1900 0.3334 0.3334 0.3204 0.3132 0.2142 0.2211 0.2869 0.2814 0.2667
0.2419 0.2511 0.2478 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.10079759
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.95674632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53877354
PAW double counting = 61195.10737673 -59573.92313203
entropy T*S EENTRO = -0.00012048
eigenvalues EBANDS = -2664.22339480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79551289 eV
energy without entropy = -411.79539242 energy(sigma->0) = -411.79547273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2793
total energy-change (2. order) :-0.5997989E-04 (-0.3143557E-07)
number of electron 674.0000014 magnetization 0.0006538
augmentation part 200.1034214 magnetization 0.0013247
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.354951 electrons x Angstroem
Tr[quadrupol] -14409.526910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003686 eV
added-field ion interaction 11.500908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18206E-03 rms(broyden)= 0.17729E-03
rms(prec ) = 0.18109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
7.6668 4.0194 3.5676 2.0250 2.0250 1.7097 1.2991 1.2991 1.2708 1.0726
1.0726 0.9394 0.9394 0.8698 0.7259 0.7259 0.6968 0.6750 0.0401 0.5639
0.4630 0.4630 0.4079 0.4079 0.1671 0.1696 0.1748 0.3603 0.3603 0.2079
0.3363 0.3186 0.3044 0.2829 0.2829 0.2320 0.2636 0.2502 0.2502 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.14949311
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.96872481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53872291
PAW double counting = 61195.11035061 -59573.92610021
entropy T*S EENTRO = -0.00011988
eigenvalues EBANDS = -2665.26012747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79557287 eV
energy without entropy = -411.79545299 energy(sigma->0) = -411.79553291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.3369738E-04 (-0.2613134E-07)
number of electron 674.0000014 magnetization -0.0001542
augmentation part 200.1034011 magnetization 0.0000842
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.354740 electrons x Angstroem
Tr[quadrupol] -14409.581230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003681 eV
added-field ion interaction 12.552503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13612E-03 rms(broyden)= 0.12968E-03
rms(prec ) = 0.15537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9839
7.7784 3.9165 3.9165 2.3293 1.9865 1.6545 1.2926 1.2926 1.2692 1.1139
1.1139 0.9862 0.9862 0.8660 0.7337 0.7337 0.6989 0.6768 0.0453 0.5694
0.5155 0.4792 0.4465 0.1670 0.1695 0.1755 0.4065 0.3656 0.3656 0.3489
0.2090 0.3212 0.3019 0.3019 0.2848 0.2848 0.2636 0.2339 0.2391 0.2505
0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.20109223
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.96599636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53869914
PAW double counting = 61195.12690323 -59573.94254239
entropy T*S EENTRO = -0.00012030
eigenvalues EBANDS = -2666.31457498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79560657 eV
energy without entropy = -411.79548627 energy(sigma->0) = -411.79556647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) :-0.3423557E-04 (-0.2117963E-07)
number of electron 674.0000014 magnetization -0.0006826
augmentation part 200.1033992 magnetization -0.0003187
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.354522 electrons x Angstroem
Tr[quadrupol] -14409.635981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003677 eV
added-field ion interaction 13.602544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13183E-03 rms(broyden)= 0.12517E-03
rms(prec ) = 0.14262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
7.9310 4.1507 4.1507 2.6304 1.9642 1.6147 1.1911 1.1911 1.3367 1.3035
1.1760 1.0300 1.0300 0.8620 0.7454 0.7454 0.7513 0.0497 0.6978 0.5823
0.5823 0.4723 0.4521 0.1694 0.1670 0.1752 0.4064 0.3880 0.3588 0.3588
0.1964 0.2151 0.3262 0.3131 0.3046 0.2832 0.2832 0.2350 0.2637 0.2478
0.2539 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.25113779
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.96956956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53864675
PAW double counting = 61195.11932992 -59573.93493122
entropy T*S EENTRO = -0.00011985
eigenvalues EBANDS = -2667.36106750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79564081 eV
energy without entropy = -411.79552095 energy(sigma->0) = -411.79560086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.2565047E-04 (-0.2726736E-07)
number of electron 674.0000014 magnetization -0.0003867
augmentation part 200.1033877 magnetization 0.0000244
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.354328 electrons x Angstroem
Tr[quadrupol] -14409.636536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003673 eV
added-field ion interaction 13.595088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88287E-04 rms(broyden)= 0.77987E-04
rms(prec ) = 0.81747E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0151
8.3200 4.4221 4.4221 2.7412 1.9437 1.5521 1.5521 1.1804 1.1804 1.2589
1.2226 1.2226 0.9138 0.9138 0.8289 0.7475 0.7475 0.6973 0.6135 0.6135
0.0520 0.4708 0.4708 0.4353 0.4042 0.1671 0.1694 0.1759 0.1732 0.3768
0.3643 0.3416 0.2122 0.3256 0.3044 0.3044 0.2828 0.2828 0.2322 0.2634
0.2502 0.2502 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.24368594
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.96544724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53859494
PAW double counting = 61195.11703355 -59573.93253864
entropy T*S EENTRO = -0.00012026
eigenvalues EBANDS = -2667.35780761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79566646 eV
energy without entropy = -411.79554619 energy(sigma->0) = -411.79562637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2518
total energy-change (2. order) :-0.1902498E-04 (-0.1975395E-07)
number of electron 674.0000014 magnetization -0.0000647
augmentation part 200.1033791 magnetization 0.0001964
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.354179 electrons x Angstroem
Tr[quadrupol] -14409.636980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003670 eV
added-field ion interaction 13.589361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64621E-04 rms(broyden)= 0.49640E-04
rms(prec ) = 0.52523E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0284
8.4117 5.1194 4.1435 2.8038 1.9472 1.5949 1.5949 1.2323 1.2323 1.3177
1.3177 1.2282 0.9316 0.9316 0.8456 0.7663 0.7663 0.7165 0.6391 0.6391
0.6002 0.0520 0.4552 0.4552 0.4133 0.4133 0.1671 0.1694 0.1759 0.1721
0.3684 0.3626 0.3407 0.2104 0.2221 0.3191 0.3036 0.3036 0.2823 0.2746
0.2638 0.2467 0.2467 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.23796209
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.96245540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53857636
PAW double counting = 61195.11901329 -59573.93444027
entropy T*S EENTRO = -0.00012022
eigenvalues EBANDS = -2667.35515421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79568548 eV
energy without entropy = -411.79556527 energy(sigma->0) = -411.79564541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2631
total energy-change (2. order) :-0.1465707E-04 (-0.2072271E-07)
number of electron 674.0000014 magnetization -0.0000454
augmentation part 200.1033593 magnetization 0.0000918
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.353754 electrons x Angstroem
Tr[quadrupol] -14408.994945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003661 eV
added-field ion interaction 0.907493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25613E-03 rms(broyden)= 0.25275E-03
rms(prec ) = 0.36905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0125
7.9225 4.9491 3.0601 2.5824 1.9969 1.8522 1.3491 1.3491 1.2535 1.2535
1.0194 1.0194 0.8010 0.8010 0.7378 0.6480 0.6480 0.0172 0.6231 0.5682
0.4687 0.4687 0.4305 0.4305 0.1693 0.1712 0.1741 0.3728 0.3728 0.1962
0.3265 0.3265 0.3084 0.2964 0.2884 0.2305 0.2674 0.2438 0.2496 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55610244
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.96427568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53858816
PAW double counting = 61195.12285936 -59573.93828455
entropy T*S EENTRO = -0.00012023
eigenvalues EBANDS = -2654.67150250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79570014 eV
energy without entropy = -411.79557991 energy(sigma->0) = -411.79566006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2350
total energy-change (2. order) :-0.9949603E-05 (-0.1049906E-07)
number of electron 674.0000014 magnetization -0.0000454
augmentation part 200.1033593 magnetization 0.0000918
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 0.353690 electrons x Angstroem
Tr[quadrupol] -14408.727709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003660 eV
added-field ion interaction -4.369038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27957280
Ewald energy TEWEN = 353404.61029955
-Hartree energ DENC = -403192.96673788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53859518
PAW double counting = 61195.12042409 -59573.93583882
entropy T*S EENTRO = -0.00012013
eigenvalues EBANDS = -2649.39253820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79571009 eV
energy without entropy = -411.79558996 energy(sigma->0) = -411.79567004
--------------------------------------------------------------------------------------------------------
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 -74.0861 2 -74.0809 3 -74.0878 4 -74.0786 5 -74.0811
6 -74.0702 7 -74.0825 8 -74.0803 9 -74.0773 10 -74.0827
11 -74.0869 12 -74.0837 13 -74.0767 14 -74.0826 15 -74.0818
16 -74.0754 17 -74.5983 18 -74.5881 19 -74.5913 20 -74.5753
21 -74.5882 22 -74.5792 23 -74.5841 24 -74.5869 25 -74.5882
26 -74.5862 27 -74.5756 28 -74.5772 29 -74.6063 30 -74.6032
31 -74.5766 32 -74.5991 33 -74.5638 34 -74.5359 35 -74.6104
36 -74.5722 37 -74.5632 38 -74.5709 39 -74.5726 40 -74.5730
41 -74.5663 42 -74.5606 43 -74.5596 44 -74.5663 45 -74.5611
46 -74.5759 47 -74.5834 48 -74.5649 49 -74.0740 50 -74.0379
51 -74.1679 52 -74.0666 53 -74.0207 54 -74.0532 55 -74.0336
56 -74.0694 57 -74.0423 58 -74.0387 59 -74.0499 60 -74.0706
61 -74.0656 62 -74.0417 63 -74.0652 64 -74.0663 65 -38.8244
66 -41.4704 67 -39.5343 68 -39.7164 69 -77.7547 70 -76.7069
71 -75.7277 72 -75.1121 73 -94.4740
E-fermi : -0.4007 XC(G=0): -5.1416 alpha+bet : -5.3903
Fermi energy: -0.4007177031
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8933 1.00000
2 -20.8438 1.00000
3 -20.4243 1.00000
4 -18.7362 1.00000
5 -11.8813 1.00000
6 -10.0222 1.00000
7 -8.9381 1.00000
8 -8.6613 1.00000
9 -8.2423 1.00000
10 -8.1865 1.00000
11 -8.1858 1.00000
12 -8.1835 1.00000
13 -8.1797 1.00000
14 -8.1749 1.00000
15 -8.1606 1.00000
16 -7.5515 1.00000
17 -7.5002 1.00000
18 -7.2574 1.00000
19 -7.2561 1.00000
20 -7.2501 1.00000
21 -7.2096 1.00000
22 -7.1326 1.00000
23 -7.1079 1.00000
24 -7.1063 1.00000
25 -7.1037 1.00000
26 -7.0953 1.00000
27 -7.0939 1.00000
28 -7.0926 1.00000
29 -7.0901 1.00000
30 -7.0387 1.00000
31 -6.6790 1.00000
32 -6.6460 1.00000
33 -6.6450 1.00000
34 -6.5677 1.00000
35 -6.3469 1.00000
36 -6.3459 1.00000
37 -6.3421 1.00000
38 -6.3401 1.00000
39 -6.3391 1.00000
40 -6.3375 1.00000
41 -6.3363 1.00000
42 -6.3355 1.00000
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48 -6.3278 1.00000
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50 -6.2423 1.00000
51 -6.2345 1.00000
52 -6.2258 1.00000
53 -6.1909 1.00000
54 -6.1825 1.00000
55 -6.1802 1.00000
56 -6.1791 1.00000
57 -6.1745 1.00000
58 -6.1666 1.00000
59 -6.0442 1.00000
60 -5.9824 1.00000
61 -5.9762 1.00000
62 -5.9755 1.00000
63 -5.9716 1.00000
64 -5.9682 1.00000
65 -5.9165 1.00000
66 -5.8579 1.00000
67 -5.8566 1.00000
68 -5.8555 1.00000
69 -5.8514 1.00000
70 -5.8506 1.00000
71 -5.8373 1.00000
72 -5.5161 1.00000
73 -5.5116 1.00000
74 -5.5075 1.00000
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76 -5.5028 1.00000
77 -5.5013 1.00000
78 -5.4414 1.00000
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80 -5.4128 1.00000
81 -5.3786 1.00000
82 -5.3526 1.00000
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84 -5.3503 1.00000
85 -5.3498 1.00000
86 -5.3491 1.00000
87 -5.3140 1.00000
88 -5.3111 1.00000
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90 -5.3054 1.00000
91 -5.3025 1.00000
92 -5.3022 1.00000
93 -5.2608 1.00000
94 -4.9177 1.00000
95 -4.9109 1.00000
96 -4.9047 1.00000
97 -4.8973 1.00000
98 -4.8964 1.00000
99 -4.8895 1.00000
100 -4.8470 1.00000
101 -4.8460 1.00000
102 -4.8404 1.00000
103 -4.8393 1.00000
104 -4.8380 1.00000
105 -4.8363 1.00000
106 -4.8346 1.00000
107 -4.8336 1.00000
108 -4.8311 1.00000
109 -4.8305 1.00000
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111 -4.8211 1.00000
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113 -4.6972 1.00000
114 -4.6970 1.00000
115 -4.6941 1.00000
116 -4.6910 1.00000
117 -4.6867 1.00000
118 -4.6540 1.00000
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120 -4.4159 1.00000
121 -4.4108 1.00000
122 -4.4053 1.00000
123 -4.4028 1.00000
124 -4.3983 1.00000
125 -4.3958 1.00000
126 -4.3943 1.00000
127 -4.3929 1.00000
128 -4.3125 1.00000
129 -4.3109 1.00000
130 -4.3008 1.00000
131 -4.2655 1.00000
132 -4.2533 1.00000
133 -4.2447 1.00000
134 -4.2428 1.00000
135 -4.2407 1.00000
136 -4.2404 1.00000
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138 -4.1360 1.00000
139 -4.0936 1.00000
140 -4.0927 1.00000
141 -4.0894 1.00000
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144 -4.0819 1.00000
145 -4.0802 1.00000
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206 -3.1248 1.00000
207 -3.1212 1.00000
208 -3.1176 1.00000
209 -3.1048 1.00000
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212 -3.0813 1.00000
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215 -2.7161 1.00000
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218 -2.7098 1.00000
219 -2.7077 1.00000
220 -2.7052 1.00000
221 -2.6675 1.00000
222 -2.6406 1.00000
223 -2.6375 1.00000
224 -2.6363 1.00000
225 -2.6316 1.00000
226 -2.6298 1.00000
227 -2.6204 1.00000
228 -2.6031 1.00000
229 -2.5985 1.00000
230 -2.5951 1.00000
231 -2.5915 1.00000
232 -2.5201 1.00000
233 -2.4959 1.00000
234 -2.4754 1.00000
235 -2.4442 1.00000
236 -2.4399 1.00000
237 -2.4386 1.00000
238 -2.4374 1.00000
239 -2.4352 1.00000
240 -2.4305 1.00000
241 -2.3451 1.00000
242 -2.3363 1.00000
243 -2.3335 1.00000
244 -2.3290 1.00000
245 -2.3209 1.00000
246 -2.1922 1.00000
247 -2.0715 1.00000
248 -2.0552 1.00000
249 -2.0548 1.00000
250 -2.0447 1.00000
251 -2.0438 1.00000
252 -2.0422 1.00000
253 -1.9982 1.00000
254 -1.9784 1.00000
255 -1.9687 1.00000
256 -1.9584 1.00000
257 -1.9541 1.00000
258 -1.9519 1.00000
259 -1.9501 1.00000
260 -1.9460 1.00000
261 -1.9225 1.00000
262 -1.9206 1.00000
263 -1.9187 1.00000
264 -1.9142 1.00000
265 -1.9136 1.00000
266 -1.8856 1.00000
267 -1.7970 1.00000
268 -1.7684 1.00000
269 -1.7506 1.00000
270 -1.7493 1.00000
271 -1.7402 1.00000
272 -1.7338 1.00000
273 -1.7296 1.00000
274 -1.6931 1.00000
275 -1.6721 1.00000
276 -1.6665 1.00000
277 -1.6612 1.00000
278 -1.6387 1.00000
279 -1.6255 1.00000
280 -1.6226 1.00000
281 -1.6168 1.00000
282 -1.6133 1.00000
283 -1.6103 1.00000
284 -1.6028 1.00000
285 -1.5949 1.00000
286 -1.5472 1.00000
287 -1.4786 1.00000
288 -1.4717 1.00000
289 -1.4686 1.00000
290 -1.4639 1.00000
291 -1.4599 1.00000
292 -1.4580 1.00000
293 -1.4238 1.00000
294 -1.3567 1.00000
295 -1.3492 1.00000
296 -1.3403 1.00000
297 -1.1788 1.00000
298 -1.1663 1.00000
299 -1.1312 1.00000
300 -0.9670 1.00000
301 -0.9488 1.00000
302 -0.9413 1.00000
303 -0.9386 1.00000
304 -0.9345 1.00000
305 -0.9332 1.00000
306 -0.9270 1.00000
307 -0.8797 1.00000
308 -0.8779 1.00000
309 -0.7554 1.00000
310 -0.7415 1.00000
311 -0.7352 1.00000
312 -0.7324 1.00000
313 -0.7267 1.00000
314 -0.7077 1.00000
315 -0.6585 1.00000
316 -0.6269 1.00000
317 -0.6177 1.00000
318 -0.5585 1.00004
319 -0.5355 1.00046
320 -0.5309 1.00072
321 -0.5243 1.00131
322 -0.4278 0.89215
323 -0.4172 0.76245
324 -0.3687 0.06276
325 -0.3657 0.04000
326 -0.3636 0.02640
327 -0.3604 0.00814
328 -0.3570 -0.00656
329 -0.3564 -0.00889
330 -0.3546 -0.01518
331 -0.3536 -0.01812
332 -0.3527 -0.02057
333 -0.3496 -0.02732
334 -0.3469 -0.03130
335 -0.3387 -0.03542
336 -0.3108 -0.01451
337 -0.3096 -0.01358
338 -0.3060 -0.01106
339 -0.1952 -0.00000
340 -0.1448 -0.00000
341 -0.1306 -0.00000
342 -0.1296 -0.00000
343 -0.1276 -0.00000
344 -0.1243 -0.00000
345 -0.1224 -0.00000
346 -0.1167 -0.00000
347 -0.1068 -0.00000
348 -0.1037 -0.00000
349 -0.1001 -0.00000
350 -0.0966 -0.00000
351 -0.0953 -0.00000
352 -0.0937 -0.00000
353 -0.0017 -0.00000
354 0.1706 -0.00000
355 0.1716 -0.00000
356 0.1730 -0.00000
357 0.2002 -0.00000
358 0.2012 -0.00000
359 0.2072 -0.00000
360 0.2367 -0.00000
361 0.5073 -0.00000
362 0.5421 -0.00000
363 0.5944 -0.00000
364 1.0418 0.00000
365 1.5169 0.00000
366 1.6567 0.00000
367 1.6576 0.00000
368 1.6594 0.00000
369 1.6599 0.00000
370 1.6613 0.00000
371 1.6631 0.00000
372 1.9431 0.00000
373 1.9752 0.00000
374 1.9924 0.00000
375 1.9977 0.00000
376 2.0055 0.00000
377 2.0115 0.00000
378 2.0244 0.00000
379 2.1106 0.00000
380 2.1554 0.00000
381 2.1854 0.00000
382 2.1887 0.00000
383 2.1998 0.00000
384 2.2042 0.00000
385 2.2600 0.00000
386 2.3062 0.00000
387 2.3355 0.00000
388 2.3440 0.00000
389 2.3493 0.00000
390 2.6736 0.00000
391 2.6765 0.00000
392 2.7048 0.00000
393 3.2758 0.00000
394 3.3134 0.00000
395 3.3158 0.00000
396 3.3356 0.00000
397 3.3554 0.00000
398 3.4065 0.00000
399 3.8394 0.00000
400 4.2247 0.00000
401 4.3014 0.00000
402 4.3366 0.00000
403 4.3458 0.00000
404 4.4232 0.00000
405 4.5313 0.00000
406 5.0340 0.00000
407 5.1133 0.00000
408 5.1336 0.00000
409 5.1798 0.00000
410 5.1990 0.00000
411 5.2234 0.00000
412 5.2335 0.00000
413 5.3136 0.00000
414 5.5814 0.00000
415 5.6033 0.00000
416 5.6496 0.00000
417 5.6876 0.00000
418 5.7071 0.00000
419 5.7398 0.00000
420 5.7930 0.00000
421 5.8576 0.00000
422 6.1414 0.00000
423 6.1857 0.00000
424 6.2000 0.00000
425 6.2210 0.00000
426 6.2618 0.00000
427 6.2892 0.00000
428 6.3558 0.00000
429 6.3846 0.00000
430 6.5996 0.00000
431 6.6788 0.00000
432 6.7443 0.00000
433 6.7571 0.00000
434 6.8607 0.00000
435 6.8876 0.00000
436 6.9409 0.00000
437 6.9653 0.00000
438 6.9741 0.00000
439 6.9833 0.00000
440 7.0020 0.00000
441 7.0576 0.00000
442 7.2157 0.00000
443 7.3036 0.00000
444 7.3164 0.00000
445 7.3724 0.00000
446 7.4284 0.00000
447 7.5319 0.00000
448 7.6074 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -22.8932 1.00000
2 -20.8437 1.00000
3 -20.4241 1.00000
4 -18.7361 1.00000
5 -11.8812 1.00000
6 -9.7786 1.00000
7 -9.0998 1.00000
8 -8.9364 1.00000
9 -8.4894 1.00000
10 -8.4880 1.00000
11 -8.4245 1.00000
12 -8.2195 1.00000
13 -7.7855 1.00000
14 -7.5996 1.00000
15 -7.5968 1.00000
16 -7.4686 1.00000
17 -7.3312 1.00000
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22 -7.1266 1.00000
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24 -7.0786 1.00000
25 -7.0236 1.00000
26 -6.9240 1.00000
27 -6.9217 1.00000
28 -6.8900 1.00000
29 -6.8607 1.00000
30 -6.8563 1.00000
31 -6.7827 1.00000
32 -6.7525 1.00000
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108 -4.7870 1.00000
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125 -4.3287 1.00000
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128 -4.3093 1.00000
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131 -4.2197 1.00000
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139 -4.1222 1.00000
140 -4.0982 1.00000
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145 -3.9578 1.00000
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150 -3.9008 1.00000
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154 -3.8291 1.00000
155 -3.8093 1.00000
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160 -3.7199 1.00000
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162 -3.7043 1.00000
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167 -3.6505 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) -37.80994
E6 (eV) : -19.9990
E8 (eV) : -17.8109
% 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 389091.82653388094.91104************ -440.60430 -12.42396 157.06411
Hartree399160.43884398408.27768************ -280.76688 -2.59071 155.87554
E(xc) -2989.40023 -2990.29604 -3008.42492 -0.72651 -0.00107 -0.06505
Local ************************805989.49848 707.69191 19.85401 -312.65908
n-local 311.04615 311.30313 247.80048 0.79702 1.93450 -0.89002
augment 3335.24058 3336.58654 3449.54733 0.53813 -1.35404 0.05152
Kinetic 9850.21262 9858.40666 10160.93084 17.63806 -9.07685 0.73785
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76440 -39.67213 -26.77528 0.01911 0.00922 -0.02944
-------------------------------------------------------------------------------------
Total -69.06268 -71.19687 8.00795 4.58653 -3.64889 0.08543
in kB -35.77841 -36.88404 4.14858 2.37608 -1.89033 0.04426
external pressure = -22.84 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.385E+01 -.331E+01 -.770E+03 -.384E+01 0.328E+01 0.770E+03 -.129E-01 0.239E-01 0.461E+00 -.879E-04 -.245E-05 -.796E-02
0.136E+01 0.136E+02 -.772E+03 -.131E+01 -.135E+02 0.771E+03 -.520E-01 -.304E-01 0.487E+00 0.188E-03 0.145E-03 -.782E-02
-.209E+01 -.431E+01 -.781E+03 0.209E+01 0.431E+01 0.780E+03 0.296E-02 0.910E-02 0.485E+00 0.213E-04 0.183E-04 -.794E-02
0.361E+01 0.743E+01 -.776E+03 -.361E+01 -.745E+01 0.776E+03 0.828E-02 0.180E-01 0.473E+00 0.100E-03 -.238E-04 -.788E-02
0.665E+01 -.635E+01 -.773E+03 -.661E+01 0.637E+01 0.772E+03 -.293E-01 -.719E-02 0.506E+00 0.138E-04 0.163E-03 -.789E-02
-.140E+02 -.785E+01 -.762E+03 0.139E+02 0.782E+01 0.761E+03 0.376E-01 0.151E-01 0.453E+00 -.122E-03 -.154E-03 -.800E-02
-.105E+02 0.131E+02 -.748E+03 0.105E+02 -.131E+02 0.747E+03 -.514E-02 0.578E-02 0.562E+00 0.128E-04 -.696E-04 -.788E-02
-.476E+01 -.103E+02 -.743E+03 0.474E+01 0.103E+02 0.742E+03 0.481E-01 0.558E-02 0.276E+00 0.120E-03 -.142E-03 -.796E-02
-.826E+01 0.564E+01 -.771E+03 0.824E+01 -.566E+01 0.770E+03 0.126E-01 0.335E-01 0.518E+00 -.241E-03 -.537E-04 -.791E-02
-.663E+01 -.138E+02 -.771E+03 0.663E+01 0.138E+02 0.770E+03 0.217E-02 0.337E-01 0.479E+00 0.355E-05 -.114E-03 -.801E-02
-.143E+01 -.131E+01 -.778E+03 0.139E+01 0.132E+01 0.778E+03 0.391E-01 -.834E-02 0.516E+00 -.150E-03 0.269E-04 -.795E-02
0.196E+01 -.175E+02 -.767E+03 -.199E+01 0.175E+02 0.766E+03 0.353E-01 0.489E-01 0.470E+00 -.400E-04 0.313E-04 -.796E-02
-.370E+01 0.483E+01 -.778E+03 0.366E+01 -.480E+01 0.778E+03 0.108E-01 -.236E-01 0.428E+00 -.139E-03 0.153E-03 -.782E-02
-.798E+01 0.531E+02 -.242E+04 0.829E+01 -.533E+02 0.242E+04 -.296E+00 0.217E+00 0.137E+01 0.139E-03 -.166E-03 -.283E-02
0.210E+02 0.694E+02 -.259E+04 -.210E+02 -.696E+02 0.258E+04 -.425E-01 0.256E+00 0.107E+01 0.220E-03 0.796E-04 -.278E-02
0.785E+02 0.659E+02 -.248E+04 -.791E+02 -.669E+02 0.248E+04 0.585E+00 0.115E+01 0.275E+01 0.118E-03 -.517E-04 -.263E-02
-.193E+02 0.666E+02 -.259E+04 0.194E+02 -.667E+02 0.258E+04 -.260E-01 0.169E+00 0.810E+00 0.216E-04 0.990E-04 -.280E-02
0.165E+02 -.936E+02 -.248E+04 -.160E+02 0.946E+02 0.248E+04 -.309E+00 -.888E+00 0.144E+01 0.509E-04 -.702E-04 -.279E-02
0.970E+01 -.271E+02 -.262E+04 -.974E+01 0.272E+02 0.262E+04 0.698E-01 -.576E-01 0.956E+00 -.101E-03 0.205E-03 -.283E-02
0.551E+02 -.399E+02 -.257E+04 -.554E+02 0.402E+02 0.257E+04 0.288E+00 -.261E+00 0.107E+01 0.115E-04 0.376E-04 -.282E-02
0.704E+01 0.593E+01 -.263E+04 -.708E+01 -.595E+01 0.263E+04 0.335E-01 0.210E-01 0.984E+00 0.886E-04 0.196E-03 -.285E-02
0.179E+02 0.254E+02 -.262E+04 -.180E+02 -.257E+02 0.262E+04 0.106E+00 0.230E+00 0.109E+01 0.220E-04 0.592E-04 -.278E-02
0.114E+02 0.148E+02 -.260E+04 -.116E+02 -.148E+02 0.260E+04 0.242E+00 0.678E-02 0.113E+01 -.117E-03 -.495E-04 -.273E-02
-.207E+02 0.191E+02 -.262E+04 0.207E+02 -.192E+02 0.262E+04 -.286E-01 0.172E-01 0.102E+01 -.265E-03 0.798E-04 -.280E-02
-.736E+02 0.204E+02 -.254E+04 0.738E+02 -.203E+02 0.254E+04 -.179E+00 -.447E-01 0.932E+00 -.140E-03 -.172E-03 -.273E-02
-.112E+02 -.178E+02 -.263E+04 0.112E+02 0.177E+02 0.263E+04 0.170E-02 0.621E-01 0.100E+01 0.754E-04 0.247E-05 -.279E-02
-.512E+02 -.790E+02 -.252E+04 0.513E+02 0.789E+02 0.252E+04 -.853E-01 0.122E+00 0.163E+00 0.917E-05 -.165E-03 -.274E-02
-.564E+01 -.498E+02 -.261E+04 0.572E+01 0.499E+02 0.261E+04 -.963E-01 -.441E-01 0.999E+00 -.621E-04 -.242E-05 -.278E-02
-.267E+02 -.283E+02 -.261E+04 0.267E+02 0.283E+02 0.261E+04 0.273E-01 -.133E-02 0.999E+00 -.712E-04 -.652E-04 -.274E-02
-.181E+02 0.559E+02 -.276E+03 0.177E+02 -.543E+02 0.276E+03 -.449E+00 0.107E+01 0.121E+00 0.973E-05 -.128E-04 0.133E-03
-.482E+02 -.659E+02 -.241E+03 0.538E+02 0.732E+02 0.233E+03 -.373E+01 -.533E+01 0.607E+01 0.196E-04 -.246E-05 0.124E-03
-.335E+02 0.240E+02 -.313E+03 0.393E+02 -.256E+02 0.315E+03 -.657E+01 0.153E+01 -.228E+01 0.324E-04 -.184E-04 0.138E-03
0.234E+02 -.850E+02 -.324E+03 -.239E+02 0.895E+02 0.325E+03 0.586E-01 -.639E+01 -.188E+01 0.828E-05 0.191E-04 0.142E-03
-.231E+02 -.340E+02 -.161E+04 0.731E+00 0.210E+02 0.162E+04 0.204E+02 0.806E+01 -.876E+01 0.136E-03 -.121E-03 0.797E-03
0.170E+03 0.290E+02 -.184E+04 -.200E+03 -.522E+02 0.183E+04 0.310E+02 0.248E+02 0.113E+02 0.726E-04 -.587E-04 0.879E-03
-.316E+03 0.102E+03 -.160E+04 0.356E+03 -.114E+03 0.159E+04 -.395E+02 0.124E+02 0.736E+01 0.557E-04 -.251E-05 0.107E-02
0.181E+03 -.175E+03 -.164E+04 -.204E+03 0.191E+03 0.164E+04 0.258E+02 -.177E+02 -.287E+01 0.103E-03 -.107E-05 0.117E-02
0.348E+02 0.107E+03 -.172E+04 -.388E+02 -.122E+03 0.173E+04 0.157E+01 0.153E+02 -.118E+02 0.184E-03 -.104E-03 0.114E-02
-----------------------------------------------------------------------------------------------
-.289E+02 -.343E+02 0.671E+00 -.568E-13 -.213E-12 -.139E-10 0.289E+02 0.343E+02 -.346E+00 0.616E-03 -.297E-03 -.323E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02597 6.37459 0.03198 -0.005954 0.009611 -0.168522
9.64003 8.77476 0.03160 -0.003307 -0.003811 -0.188371
8.25440 6.37446 0.03221 0.004304 0.005998 -0.158918
6.86857 8.77510 0.03126 0.004405 0.009806 -0.191982
12.41170 3.97382 0.03199 -0.005651 -0.004565 -0.161048
11.02593 1.57365 0.03150 -0.003724 0.002875 -0.183347
9.64021 3.97403 0.03149 0.001480 0.000154 -0.187474
2.71058 1.57359 0.03178 -0.006587 0.002763 -0.165720
15.18360 8.77513 0.03197 -0.002076 0.011883 -0.164789
13.79760 6.37462 0.03194 -0.006384 0.009727 -0.167556
12.41177 8.77480 0.03177 -0.005273 0.002495 -0.178401
5.48251 6.37450 0.03206 0.001447 0.006796 -0.159334
8.25446 1.57347 0.03166 0.005510 -0.005754 -0.178860
6.86861 3.97400 0.03210 0.006590 -0.000108 -0.157256
5.48267 1.57358 0.03207 0.002749 -0.002646 -0.161689
4.09667 3.97402 0.03177 -0.000788 -0.000652 -0.175410
12.41180 7.17401 2.30424 -0.005707 -0.018365 0.133762
11.02617 4.77405 2.30392 0.008709 -0.006197 0.124238
9.64023 7.17436 2.30497 0.000241 -0.003175 0.163013
13.79896 4.77400 2.30587 0.043912 -0.013082 0.188578
11.02568 9.57458 2.30420 -0.018294 -0.011913 0.129993
4.09686 2.37457 2.30541 0.011093 0.031147 0.182421
8.25467 9.57478 2.30362 0.013804 -0.000475 0.108972
12.41340 2.37461 2.30569 0.065405 0.029200 0.195073
8.25381 4.77430 2.30456 -0.017707 0.012526 0.140851
6.86821 7.17413 2.30474 -0.002238 -0.014493 0.153094
5.48174 4.77393 2.30625 -0.024175 -0.006258 0.197336
15.18367 7.17297 2.30504 0.007497 -0.052997 0.153707
9.64019 2.37353 2.30403 0.011203 -0.009576 0.130472
13.79775 9.57473 2.30433 0.001960 -0.003707 0.142036
6.86725 2.37419 2.30507 -0.046799 0.016175 0.155401
16.56946 9.57404 2.30443 0.011016 -0.028649 0.139686
5.47932 3.17037 4.57098 0.003406 -0.002733 0.002810
4.09964 5.56603 4.57421 -0.019517 0.035290 -0.094319
2.71885 3.17162 4.57385 0.073023 0.012060 0.145886
12.41054 5.56663 4.55722 -0.004159 -0.003695 0.046638
6.87199 0.76895 4.55600 0.005110 0.009328 0.074530
11.02676 7.96767 4.55808 0.000156 0.006737 0.046833
4.09612 0.76537 4.55700 0.011320 0.001538 0.051364
13.79898 7.96968 4.55450 0.005006 0.008595 0.044569
9.63963 5.56511 4.55991 -0.001077 -0.014984 0.067138
8.25700 3.16661 4.55368 0.006165 -0.015820 0.051277
6.86826 5.56987 4.56664 0.021685 -0.043600 0.020846
11.02711 3.16543 4.55626 -0.008112 0.011396 0.065202
8.25338 7.96852 4.55788 0.000138 0.013366 0.036050
1.32265 0.76856 4.55389 0.002764 0.000473 0.063299
5.48112 7.96775 4.56002 0.005905 0.010763 0.041903
9.64120 0.76904 4.55973 -0.022956 0.006689 0.080818
6.89089 3.95040 6.85071 0.014861 -0.041552 -0.014798
5.48649 1.54220 6.85459 -0.024978 0.030629 0.013509
4.08901 3.95150 6.88914 0.006639 0.192229 -0.047669
8.25756 1.55652 6.87188 0.007777 0.071788 0.202909
5.48887 6.37996 6.86085 0.117175 0.100133 -0.292977
15.17940 8.76884 6.85851 0.027066 -0.030079 0.018003
13.78016 6.37211 6.85015 -0.013494 0.035140 -0.119753
12.41051 8.76047 6.86090 0.001376 0.006106 -0.025979
2.70514 1.54562 6.85613 0.007750 0.011119 0.019634
12.39849 3.95977 6.85853 0.008574 0.006195 0.007809
11.02679 1.55894 6.86365 0.001489 -0.001083 -0.040354
9.64708 3.95863 6.87091 -0.025742 0.002301 0.070885
9.64119 8.75622 6.86199 -0.002722 -0.002678 -0.018582
8.26724 6.36348 6.87210 -0.041581 0.006818 0.011572
6.87357 8.76446 6.85940 -0.017357 -0.030096 -0.002670
11.02428 6.36100 6.86454 -0.014669 -0.003176 -0.025972
7.93437 3.34414 9.36478 -0.845190 2.668087 -0.479525
7.79077 5.28608 9.12387 1.791199 1.997171 -1.351876
5.49600 4.60300 9.42813 -0.832060 -0.083274 -0.403418
4.55758 5.80976 9.38781 -0.484995 -1.854346 -0.708086
7.37259 4.71221 9.74908 -1.964315 -4.935130 -2.626837
4.55284 4.81154 9.11189 1.120591 1.658040 1.508427
8.91899 3.91554 11.15077 0.232250 0.820562 1.632406
6.24727 5.34151 11.53376 3.314578 -1.467468 0.956422
7.48424 4.25229 11.43829 -2.509743 0.842430 1.282121
-----------------------------------------------------------------------------------
total drift: 0.000623 -0.000322 0.001793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -449.6056498191 eV
energy without entropy= -449.6055296887 energy(sigma->0) = -449.60560978
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.217 7.204 7.796
5 0.376 0.217 7.203 7.796
6 0.377 0.216 7.205 7.798
7 0.376 0.217 7.204 7.796
8 0.376 0.217 7.203 7.796
9 0.376 0.217 7.204 7.797
10 0.376 0.217 7.203 7.796
11 0.376 0.217 7.203 7.796
12 0.376 0.217 7.203 7.796
13 0.376 0.216 7.204 7.797
14 0.376 0.217 7.203 7.796
15 0.376 0.217 7.203 7.796
16 0.377 0.216 7.203 7.796
17 0.367 0.277 7.198 7.841
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.199 7.841
21 0.367 0.276 7.199 7.842
22 0.366 0.275 7.199 7.841
23 0.367 0.276 7.199 7.842
24 0.367 0.276 7.198 7.841
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.199 7.841
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.200 7.841
29 0.367 0.277 7.196 7.840
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.200 7.842
32 0.367 0.277 7.197 7.841
33 0.365 0.273 7.196 7.834
34 0.365 0.271 7.200 7.836
35 0.366 0.275 7.189 7.829
36 0.365 0.273 7.198 7.836
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.197 7.835
39 0.365 0.273 7.197 7.836
40 0.366 0.273 7.198 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.273 7.198 7.837
43 0.365 0.272 7.198 7.836
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.837
46 0.366 0.273 7.197 7.836
47 0.366 0.274 7.195 7.835
48 0.366 0.273 7.198 7.837
49 0.371 0.217 7.217 7.805
50 0.374 0.213 7.207 7.794
51 0.352 0.218 7.194 7.764
52 0.373 0.216 7.200 7.790
53 0.368 0.211 7.222 7.801
54 0.375 0.215 7.203 7.793
55 0.375 0.212 7.212 7.799
56 0.376 0.215 7.200 7.792
57 0.375 0.213 7.204 7.792
58 0.374 0.213 7.205 7.793
59 0.375 0.214 7.202 7.791
60 0.374 0.216 7.203 7.793
61 0.376 0.215 7.201 7.792
62 0.379 0.219 7.209 7.807
63 0.375 0.215 7.201 7.791
64 0.376 0.215 7.201 7.792
65 0.649 0.132 0.054 0.835
66 1.178 0.711 0.380 2.269
67 1.115 0.624 0.324 2.063
68 1.092 0.540 0.302 1.933
69 0.153 0.635 0.000 0.788
70 0.149 0.631 0.000 0.780
71 0.156 0.621 0.000 0.777
72 0.157 0.608 0.000 0.765
73 0.535 0.637 0.098 1.270
--------------------------------------------------
tot 28.89 20.82 462.03 511.74
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): 6608.228
User time (sec): 5384.363
System time (sec): 1223.865
Elapsed time (sec): 6622.094
Maximum memory used (kb): 218516.
Average memory used (kb): N/A
Minor page faults: 445557
Major page faults: 9
Voluntary context switches: 3842