./iterations/neb0_image02_iter10_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 19:11:28
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- 2 2.77 3 2.77 11 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- 3 2.77 4 2.77 1 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.79
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 3 2.77 9 2.77 12 2.77 23 2.78 32 2.78
26 2.79
5 0.913 0.414 0.001- 6 2.77 7 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.79
20 2.79
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 2.79
24 2.79
7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 13 2.77 1 2.77 18 2.78 29 2.78
25 2.79
8 0.163 0.164 0.001- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.78 24 2.79
22 2.79
9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.78 30 2.78
28 2.79
10 0.912 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 2.79
11 0.663 0.914 0.001- 15 2.77 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.78 30 2.78
17 2.79
12 0.163 0.664 0.001- 16 2.77 10 2.77 3 2.77 9 2.77 4 2.77 14 2.77 28 2.78 26 2.78
27 2.79
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 2.79
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 2.79
15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.79
16 0.163 0.414 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.77 22 2.79 20 2.79
27 2.79
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 30 2.77
20 2.77 10 2.78 1 2.78 11 2.79
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 25 2.77 18 2.77
26 2.77 3 2.78 1 2.78 2 2.79
20 0.996 0.497 0.080- 36 2.76 27 2.77 28 2.77 22 2.77 34 2.77 24 2.77 17 2.77 18 2.77
35 2.78 16 2.79 10 2.79 5 2.79
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 33 2.77 31 2.77 24 2.77 20 2.77 27 2.77 35 2.77 21 2.77
23 2.77 16 2.79 15 2.79 8 2.79
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 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.78
35 2.78 5 2.79 8 2.79 6 2.79
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 18 2.77
29 2.77 14 2.78 3 2.78 7 2.79
26 0.246 0.747 0.079- 45 2.76 47 2.76 25 2.77 32 2.77 43 2.77 28 2.77 27 2.77 19 2.77
23 2.77 12 2.78 3 2.78 4 2.79
27 0.246 0.497 0.080- 43 2.77 34 2.77 20 2.77 28 2.77 22 2.77 31 2.77 33 2.77 26 2.77
25 2.77 16 2.79 12 2.79 14 2.79
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
34 2.78 12 2.78 10 2.78 9 2.79
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 6 2.78 13 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 33 2.77 25 2.77 21 2.77 30 2.77
29 2.77 15 2.78 14 2.78 13 2.79
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 2.78 9 2.78 4 2.78 6 2.79
33 0.329 0.330 0.157- 35 2.76 34 2.77 22 2.77 31 2.77 27 2.77 43 2.77 39 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 2.77 27 2.77 43 2.77 20 2.77 47 2.77 40 2.77 28 2.78
36 2.78 55 2.79 53 2.80 51 2.82
35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 46 2.78
44 2.78 58 2.80 51 2.80 57 2.80
36 0.829 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 56 2.81 52 2.81
38 0.580 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.330 0.080 0.157- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.79 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 34 2.77
36 2.78 55 2.79 54 2.80 56 2.80
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 2.78 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 2.78 60 2.82 52 2.82
43 0.330 0.580 0.157- 27 2.77 25 2.77 34 2.77 45 2.77 41 2.77 26 2.77 47 2.77 33 2.77
42 2.78 53 2.79 49 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 18 2.77 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.329 0.830 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 43 2.77 47 2.77 46 2.77 38 2.77
41 2.78 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 2.80 63 2.81
47 0.079 0.830 0.157- 28 2.76 26 2.76 32 2.77 40 2.77 34 2.77 43 2.77 45 2.77 46 2.77
48 2.77 53 2.79 54 2.80 63 2.80
48 0.829 0.080 0.157- 32 2.76 30 2.76 29 2.77 42 2.77 44 2.77 37 2.77 46 2.77 40 2.77
47 2.77 59 2.80 54 2.80 52 2.81
49 0.416 0.411 0.236- 52 2.75 60 2.76 65 2.76 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80
51 2.80 53 2.81
50 0.414 0.161 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 51 2.79 37 2.79 39 2.79
33 2.80
51 0.163 0.412 0.237- 58 2.78 57 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 2.75 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.236- 63 2.75 68 2.76 54 2.77 62 2.78 47 2.79 43 2.79 34 2.80 55 2.80
51 2.80 49 2.81
54 0.913 0.913 0.236- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80
40 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 51 2.79 34 2.79 40 2.79
53 2.80
56 0.663 0.912 0.236- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80
37 2.81
57 0.163 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 2.79 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 2.80
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 2.77 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 2.49 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.78 41 2.80
43 2.81 45 2.82
63 0.164 0.913 0.236- 57 2.75 53 2.75 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 0.538 0.354 0.322- 69 1.40 66 1.95 49 2.76
66 0.429 0.555 0.313- 69 1.05 65 1.95 62 2.49
67 0.255 0.479 0.324- 70 0.99 68 1.51
68 0.109 0.603 0.323- 70 0.98 67 1.51 53 2.76
69 0.421 0.481 0.334- 66 1.05 65 1.40
70 0.160 0.504 0.314- 68 0.98 67 0.99
71 0.602 0.409 0.385-
72 0.292 0.554 0.398-
73 0.448 0.444 0.395-
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)
0.662505700 0.663918000 0.000991330
0.412527180 0.913868740 0.000964860
0.412547520 0.663896690 0.001005920
0.162533640 0.913931800 0.000950570
0.912528890 0.413848400 0.000996310
0.912521080 0.163886510 0.000964610
0.662546210 0.413881230 0.000961470
0.162502090 0.163880260 0.000985500
0.912504860 0.913939660 0.000993750
0.912494060 0.663921650 0.000990560
0.662516750 0.913885860 0.000977600
0.162523770 0.663903090 0.001000160
0.662578710 0.163850110 0.000973450
0.412568340 0.413877270 0.001002910
0.412558840 0.163868370 0.000998860
0.162535420 0.413878030 0.000979550
0.745902000 0.747120290 0.079413860
0.745912890 0.497190360 0.079396260
0.495892570 0.747187520 0.079458790
0.996082030 0.497171300 0.079507760
0.495840480 0.997153220 0.079410110
0.245832090 0.247360030 0.079487050
0.245939440 0.997196590 0.079375660
0.996051740 0.247361300 0.079505190
0.495776220 0.497253490 0.079430230
0.245883370 0.747140640 0.079444410
0.245771490 0.497177580 0.079527350
0.996028360 0.746939760 0.079455810
0.745915320 0.247169310 0.079404020
0.745891120 0.997184500 0.079422300
0.495644160 0.247290390 0.079457890
0.995966370 0.997060160 0.079424870
0.329107540 0.330173580 0.157342650
0.079828750 0.579758520 0.157387900
0.080158290 0.330330130 0.157533250
0.829480380 0.579740200 0.156898560
0.579762590 0.080089620 0.156876010
0.579629200 0.829830940 0.156929430
0.329593930 0.079701760 0.156894750
0.829575350 0.830042990 0.156804550
0.579648790 0.579559140 0.157005580
0.579856270 0.329757180 0.156780180
0.329502010 0.579995480 0.157208740
0.829716810 0.329687600 0.156879700
0.329428910 0.829934550 0.156914730
0.079258380 0.080029960 0.156796150
0.079437930 0.829843680 0.156995650
0.829484080 0.080094820 0.157007510
0.415864470 0.411329020 0.235812970
0.414444880 0.160675410 0.235955750
0.162832090 0.411907200 0.237087700
0.663663480 0.162242950 0.236677590
0.162923540 0.664656500 0.235961780
0.912545070 0.913197940 0.236091920
0.911013260 0.663704670 0.235711100
0.663153650 0.912398790 0.236145270
0.163483920 0.160992970 0.236012800
0.912092740 0.412404720 0.236087340
0.913377970 0.162344150 0.236230600
0.663911890 0.412278820 0.236558760
0.413596510 0.911939650 0.236188070
0.414195260 0.662749620 0.236558880
0.163540830 0.912742140 0.236109280
0.663059010 0.662476310 0.236270700
0.537736870 0.353623040 0.321985100
0.428702760 0.554895660 0.313019490
0.255317640 0.479324690 0.324335440
0.109271220 0.602720440 0.322759040
0.421138090 0.481309670 0.333575870
0.160053640 0.504210760 0.314485620
0.602215980 0.408630500 0.384776480
0.292003330 0.553504360 0.397548500
0.447734180 0.444297150 0.394720990
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)
0.66250570 0.66391800 0.00099133
0.41252718 0.91386874 0.00096486
0.41254752 0.66389669 0.00100592
0.16253364 0.91393180 0.00095057
0.91252889 0.41384840 0.00099631
0.91252108 0.16388651 0.00096461
0.66254621 0.41388123 0.00096147
0.16250209 0.16388026 0.00098550
0.91250486 0.91393966 0.00099375
0.91249406 0.66392165 0.00099056
0.66251675 0.91388586 0.00097760
0.16252377 0.66390309 0.00100016
0.66257871 0.16385011 0.00097345
0.41256834 0.41387727 0.00100291
0.41255884 0.16386837 0.00099886
0.16253542 0.41387803 0.00097955
0.74590200 0.74712029 0.07941386
0.74591289 0.49719036 0.07939626
0.49589257 0.74718752 0.07945879
0.99608203 0.49717130 0.07950776
0.49584048 0.99715322 0.07941011
0.24583209 0.24736003 0.07948705
0.24593944 0.99719659 0.07937566
0.99605174 0.24736130 0.07950519
0.49577622 0.49725349 0.07943023
0.24588337 0.74714064 0.07944441
0.24577149 0.49717758 0.07952735
0.99602836 0.74693976 0.07945581
0.74591532 0.24716931 0.07940402
0.74589112 0.99718450 0.07942230
0.49564416 0.24729039 0.07945789
0.99596637 0.99706016 0.07942487
0.32910754 0.33017358 0.15734265
0.07982875 0.57975852 0.15738790
0.08015829 0.33033013 0.15753325
0.82948038 0.57974020 0.15689856
0.57976259 0.08008962 0.15687601
0.57962920 0.82983094 0.15692943
0.32959393 0.07970176 0.15689475
0.82957535 0.83004299 0.15680455
0.57964879 0.57955914 0.15700558
0.57985627 0.32975718 0.15678018
0.32950201 0.57999548 0.15720874
0.82971681 0.32968760 0.15687970
0.32942891 0.82993455 0.15691473
0.07925838 0.08002996 0.15679615
0.07943793 0.82984368 0.15699565
0.82948408 0.08009482 0.15700751
0.41586447 0.41132902 0.23581297
0.41444488 0.16067541 0.23595575
0.16283209 0.41190720 0.23708770
0.66366348 0.16224295 0.23667759
0.16292354 0.66465650 0.23596178
0.91254507 0.91319794 0.23609192
0.91101326 0.66370467 0.23571110
0.66315365 0.91239879 0.23614527
0.16348392 0.16099297 0.23601280
0.91209274 0.41240472 0.23608734
0.91337797 0.16234415 0.23623060
0.66391189 0.41227882 0.23655876
0.41359651 0.91193965 0.23618807
0.41419526 0.66274962 0.23655888
0.16354083 0.91274214 0.23610928
0.66305901 0.66247631 0.23627070
0.53773687 0.35362304 0.32198510
0.42870276 0.55489566 0.31301949
0.25531764 0.47932469 0.32433544
0.10927122 0.60272044 0.32275904
0.42113809 0.48130967 0.33357587
0.16005364 0.50421076 0.31448562
0.60221598 0.40863050 0.38477648
0.29200333 0.55350436 0.39754850
0.44773418 0.44429715 0.39472099
position of ions in cartesian coordinates (Angst):
11.02552979 6.37463295 0.02880053
9.63963240 8.77454412 0.02803151
8.25415050 6.37442834 0.02922440
6.86832877 8.77514959 0.02761635
12.41126354 3.97358054 0.02894521
11.02552587 1.57356232 0.02802425
9.63991274 3.97389576 0.02793302
2.71010623 1.57350231 0.02863115
15.18322772 8.77522506 0.02887083
13.79714579 6.37466800 0.02877816
12.41133649 8.77470850 0.02840164
5.48219785 6.37448979 0.02905706
8.25423821 1.57321282 0.02828107
6.86841133 3.97385774 0.02913695
5.48239432 1.57338815 0.02901929
4.09632574 3.97386504 0.02845829
12.41136386 7.17350278 2.30716414
11.02601067 4.77379142 2.30665281
9.63990717 7.17414829 2.30846946
13.79950507 4.77360841 2.30989216
11.02500186 9.57420310 2.30705519
4.09674343 2.37503637 2.30929048
8.25461463 9.57461952 2.30605433
12.41436016 2.37504857 2.30981749
8.25312057 4.77439756 2.30763972
6.86782048 7.17369817 2.30805169
5.48092251 4.77366871 2.31046129
15.18348885 7.17176941 2.30838288
9.64005858 2.37320517 2.30687826
13.79746152 9.57450343 2.30740934
6.86599864 2.37436772 2.30844331
16.56933136 9.57330958 2.30748400
5.47908268 3.17017370 4.57118341
4.09891532 5.56657263 4.57249803
2.71987524 3.17167682 4.57672080
12.41012588 5.56639673 4.55828152
6.87174219 0.76898341 4.55762639
11.02641637 7.96765211 4.55917837
4.09599737 0.76525936 4.55817083
13.79871965 7.96968811 4.55555030
9.63926451 5.56465827 4.56139071
8.25680029 3.16617562 4.55484230
6.86833118 5.56884781 4.56729300
11.02659322 3.16550754 4.55773359
8.25304532 7.96864692 4.55875130
1.32237171 0.76841059 4.55530626
5.48091677 7.96777443 4.56110222
9.64040802 0.76903334 4.56144678
6.89082909 3.94939062 6.85093543
5.48560464 1.54273082 6.85508353
4.08868970 3.95494204 6.88796941
8.25735573 1.55778162 6.87605473
5.49080655 6.38172368 6.85525872
15.17956183 8.76810341 6.85903960
13.77952550 6.37258465 6.84797586
12.41015423 8.76043034 6.86058955
2.70498613 1.54577989 6.85674097
12.39842503 3.95971900 6.85890654
11.02647613 1.55875329 6.86306859
9.64617102 3.95851016 6.87260243
9.64079414 8.75602189 6.86183299
8.26606010 6.36341471 6.87260591
6.87290057 8.76372703 6.85954395
11.02367235 6.36079051 6.86423359
7.92212594 3.39532455 9.35444361
7.82902032 5.32785097 9.09397102
5.48779312 4.60225354 9.42272665
4.55262926 5.78704234 9.37692843
7.33723138 4.62131239 9.69118343
4.56956541 4.84119805 9.13656563
8.94193041 3.92348069 11.17868461
6.30573491 5.31449235 11.54974259
7.42692252 4.26593533 11.46759661
--------------------------------------------------------------------------------------------------------
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 4654 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4221929E+04 (-0.2537814E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14408.351573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742596
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403763.99797099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47610723
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00378826
eigenvalues EBANDS = 2482.24721498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.92884871 eV
energy without entropy = 4221.93263697 energy(sigma->0) = 4221.93011147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4322809E+04 (-0.3919290E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14408.351573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742596
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403763.99797099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47610723
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00066673
eigenvalues EBANDS = -1840.56574966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.87966094 eV
energy without entropy = -100.88032767 energy(sigma->0) = -100.87988318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3229946E+03 (-0.3012459E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14408.351573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742596
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403763.99797099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47610723
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01423399
eigenvalues EBANDS = -2163.57390309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.87424712 eV
energy without entropy = -423.88848110 energy(sigma->0) = -423.87899178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.8732970E+01 (-0.8616574E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14408.351573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742596
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403763.99797099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47610723
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01635537
eigenvalues EBANDS = -2172.30899438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.60721701 eV
energy without entropy = -432.62357239 energy(sigma->0) = -432.61266880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.3010463E+00 (-0.3003693E+00)
number of electron 674.0000013 magnetization 69.8852514
augmentation part 188.1197699 magnetization 53.4210954
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14408.351573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98218E+01 rms(broyden)= 0.98214E+01
rms(prec ) = 0.99053E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742596
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403763.99797099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47610723
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01640999
eigenvalues EBANDS = -2172.61009526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.90826328 eV
energy without entropy = -432.92467327 energy(sigma->0) = -432.91373328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.3015692E+02 (-0.1038520E+02)
number of electron 674.0000014 magnetization 68.0707453
augmentation part 200.7855285 magnetization 53.0860709
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.409671 electrons x Angstroem
Tr[quadrupol] -14392.599578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058134 eV
added-field ion interaction 16.205235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83974E+01 rms(broyden)= 0.83960E+01
rms(prec ) = 0.95331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
0.6951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.79937158
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -402849.32101744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48878924
PAW double counting = 51903.11367768 -50195.27475249
entropy T*S EENTRO = 0.00321010
eigenvalues EBANDS = -2987.25855405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75133929 eV
energy without entropy = -402.75454938 energy(sigma->0) = -402.75240932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.4710885E+03 (-0.4499892E+02)
number of electron 674.0000013 magnetization 66.8177886
augmentation part 181.1414685 magnetization 48.6860401
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -7.601768 electrons x Angstroem
Tr[quadrupol] -14406.456622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.690547 eV
added-field ion interaction -314.195310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15858E+02 rms(broyden)= 0.15857E+02
rms(prec ) = 0.21756E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4556
0.8141 0.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1037.76641437
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403739.65200980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33538570
PAW double counting = 54343.91763373 -52654.71813466
entropy T*S EENTRO = -0.01131961
eigenvalues EBANDS = -2210.17574923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -873.83984339 eV
energy without entropy = -873.82852378 energy(sigma->0) = -873.83607019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9965
total energy-change (2. order) : 0.3902353E+03 (-0.9228803E+01)
number of electron 674.0000013 magnetization 63.1815736
augmentation part 193.7070865 magnetization 51.4541268
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.565841 electrons x Angstroem
Tr[quadrupol] -14416.657415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009367 eV
added-field ion interaction -18.322512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92719E+01 rms(broyden)= 0.92716E+01
rms(prec ) = 0.10377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5409
1.2095 0.2645 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.32039202
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403720.33446234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.90947482
PAW double counting = 55895.12184515 -54226.01548013
entropy T*S EENTRO = 0.01588334
eigenvalues EBANDS = -2115.32010673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -483.60451778 eV
energy without entropy = -483.62040112 energy(sigma->0) = -483.60981223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) :-0.9240134E+01 (-0.6972561E+01)
number of electron 674.0000014 magnetization 59.6476408
augmentation part 197.5971217 magnetization 44.4389135
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.915463 electrons x Angstroem
Tr[quadrupol] -14395.421265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.248664 eV
added-field ion interaction -129.200154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90028E+01 rms(broyden)= 0.90027E+01
rms(prec ) = 0.12450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7257
1.9369 0.5619 0.2965 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.20345311
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403084.45933402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.24071035
PAW double counting = 59645.30251414 -58014.04466077
entropy T*S EENTRO = 0.00160256
eigenvalues EBANDS = -2618.78687301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.84465155 eV
energy without entropy = -492.84625410 energy(sigma->0) = -492.84518573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) : 0.9431604E+02 (-0.4514856E+01)
number of electron 674.0000013 magnetization 58.3204851
augmentation part 197.6743284 magnetization 42.8669748
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -3.859030 electrons x Angstroem
Tr[quadrupol] -14436.675182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.435667 eV
added-field ion interaction -171.014807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49762E+01 rms(broyden)= 0.49761E+01
rms(prec ) = 0.67527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
1.8489 0.5928 0.5928 0.2469 0.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1182.20179720
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -404023.63710768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.97545581
PAW double counting = 62362.48690471 -60741.04737490
entropy T*S EENTRO = -0.00445156
eigenvalues EBANDS = -1539.20177478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.52861510 eV
energy without entropy = -398.52416354 energy(sigma->0) = -398.52713125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10417
total energy-change (2. order) : 0.2380995E+02 (-0.2683277E+01)
number of electron 674.0000013 magnetization 57.0656408
augmentation part 199.3097409 magnetization 38.9686103
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -3.591679 electrons x Angstroem
Tr[quadrupol] -14440.232734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.377392 eV
added-field ion interaction -116.302279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34487E+01 rms(broyden)= 0.34483E+01
rms(prec ) = 0.42080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6672
1.8111 0.7569 0.7569 0.1098 0.3372 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1236.97259952
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403970.24846049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.58143408
PAW double counting = 62297.51853331 -60672.81107029
entropy T*S EENTRO = -0.03016758
eigenvalues EBANDS = -1629.39946748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.71866283 eV
energy without entropy = -374.68849525 energy(sigma->0) = -374.70860697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) : 0.3348167E+01 (-0.1822592E+01)
number of electron 674.0000014 magnetization 56.2248375
augmentation part 201.1762720 magnetization 39.9409875
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.460618 electrons x Angstroem
Tr[quadrupol] -14434.211707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.062412 eV
added-field ion interaction -60.370086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35890E+01 rms(broyden)= 0.35885E+01
rms(prec ) = 0.45311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6265
2.0349 0.6610 0.6610 0.4118 0.1097 0.2535 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.21977277
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403750.82835826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.97125727
PAW double counting = 62129.04084396 -60506.10513563
entropy T*S EENTRO = -0.00356061
eigenvalues EBANDS = -1897.36325179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.37049619 eV
energy without entropy = -371.36693558 energy(sigma->0) = -371.36930932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) : 0.3407887E+01 (-0.1187283E+01)
number of electron 674.0000014 magnetization 55.1899474
augmentation part 201.1733053 magnetization 39.1135081
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.968797 electrons x Angstroem
Tr[quadrupol] -14429.386993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027458 eV
added-field ion interaction -48.713718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25964E+01 rms(broyden)= 0.25963E+01
rms(prec ) = 0.32292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6151
2.0621 0.5759 0.5759 0.5359 0.5359 0.1097 0.2627 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.91109537
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403663.84533826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.85501948
PAW double counting = 62467.61334592 -60848.92768856
entropy T*S EENTRO = 0.00557198
eigenvalues EBANDS = -1985.27255150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.96260947 eV
energy without entropy = -367.96818145 energy(sigma->0) = -367.96446679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10473
total energy-change (2. order) : 0.4320169E+00 (-0.5567593E+00)
number of electron 674.0000014 magnetization 54.6857986
augmentation part 201.0586023 magnetization 38.1986142
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.499307 electrons x Angstroem
Tr[quadrupol] -14423.010583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007293 eV
added-field ion interaction -23.616770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17582E+01 rms(broyden)= 0.17581E+01
rms(prec ) = 0.20837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6005
2.0424 0.5906 0.5906 0.5923 0.5923 0.1097 0.3833 0.2517 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.02820718
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403539.70438466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70438475
PAW double counting = 62304.02417558 -60685.29542817
entropy T*S EENTRO = 0.00120184
eigenvalues EBANDS = -2131.98668518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.53059258 eV
energy without entropy = -367.53179442 energy(sigma->0) = -367.53099319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) :-0.1934368E+01 (-0.1015911E+00)
number of electron 674.0000014 magnetization 53.4636143
augmentation part 200.9317729 magnetization 36.9594929
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.362065 electrons x Angstroem
Tr[quadrupol] -14420.472718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003835 eV
added-field ion interaction -17.125349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14762E+01 rms(broyden)= 0.14761E+01
rms(prec ) = 0.16853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5958
2.0222 0.7081 0.7081 0.6060 0.6060 0.4224 0.1097 0.2738 0.2738 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.52308698
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403495.46699176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.34561833
PAW double counting = 62189.79190033 -60570.84861091
entropy T*S EENTRO = -0.00029237
eigenvalues EBANDS = -2182.50760776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.46496106 eV
energy without entropy = -369.46466870 energy(sigma->0) = -369.46486361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10754
total energy-change (2. order) :-0.3557375E+01 (-0.1261013E+00)
number of electron 674.0000014 magnetization 51.0397440
augmentation part 200.7521569 magnetization 34.8512128
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.086083 electrons x Angstroem
Tr[quadrupol] -14415.335972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -3.557965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10898E+01 rms(broyden)= 0.10897E+01
rms(prec ) = 0.11346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6661
1.9669 1.0967 1.0967 0.6126 0.6126 0.6081 0.5060 0.1097 0.2545 0.2545
0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09408922
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403408.24408292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.79849434
PAW double counting = 62002.31219480 -60383.37868542
entropy T*S EENTRO = -0.00245010
eigenvalues EBANDS = -2283.29983197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.02233596 eV
energy without entropy = -373.01988586 energy(sigma->0) = -373.02151926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11753
total energy-change (2. order) :-0.7153225E+01 (-0.2167602E+00)
number of electron 674.0000014 magnetization 48.5513048
augmentation part 200.5207210 magnetization 32.9414733
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.262343 electrons x Angstroem
Tr[quadrupol] -14408.379367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002013 eV
added-field ion interaction 17.104997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11630E+01 rms(broyden)= 0.11630E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
1.9762 1.2466 1.2466 0.7778 0.6413 0.6413 0.1097 0.3953 0.3953 0.2590
0.2590 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.75525396
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403284.18915073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56396556
PAW double counting = 61716.88867835 -60097.30341626
entropy T*S EENTRO = -0.00223111
eigenvalues EBANDS = -2430.58659639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.17556052 eV
energy without entropy = -380.17332941 energy(sigma->0) = -380.17481682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.4862288E+01 (-0.1760055E+00)
number of electron 674.0000013 magnetization 46.6703154
augmentation part 200.3912093 magnetization 31.8841000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.598720 electrons x Angstroem
Tr[quadrupol] -14403.367750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010487 eV
added-field ion interaction 40.823330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12561E+01 rms(broyden)= 0.12560E+01
rms(prec ) = 0.15401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6882
1.9943 1.2808 1.2808 0.9201 0.6841 0.6841 0.5192 0.5192 0.1097 0.2578
0.2578 0.2401 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.46511442
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403189.78063846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.65932477
PAW double counting = 61578.75696685 -59959.08232946
entropy T*S EENTRO = -0.01489070
eigenvalues EBANDS = -2550.73933218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.03784865 eV
energy without entropy = -385.02295795 energy(sigma->0) = -385.03288508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.2015727E+01 (-0.8657116E-01)
number of electron 674.0000014 magnetization 45.3173327
augmentation part 200.3855357 magnetization 30.8573724
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.763539 electrons x Angstroem
Tr[quadrupol] -14402.309720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017055 eV
added-field ion interaction 52.061402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10869E+01 rms(broyden)= 0.10867E+01
rms(prec ) = 0.12948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6789
1.9755 1.3029 1.3029 1.0337 0.7074 0.7074 0.5524 0.5524 0.1097 0.3162
0.2492 0.2492 0.2508 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.69661731
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403169.79345010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.52433185
PAW double counting = 61518.55873444 -59898.22428243
entropy T*S EENTRO = -0.02117365
eigenvalues EBANDS = -2583.49228944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.05357593 eV
energy without entropy = -387.03240228 energy(sigma->0) = -387.04651805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) :-0.1701400E+01 (-0.4340073E-01)
number of electron 674.0000013 magnetization 42.6755685
augmentation part 200.1858692 magnetization 28.8316068
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.789532 electrons x Angstroem
Tr[quadrupol] -14402.562800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018236 eV
added-field ion interaction 53.833756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89798E+00 rms(broyden)= 0.89791E+00
rms(prec ) = 0.10678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
1.8616 1.8616 1.1175 1.1175 0.7536 0.7536 0.6291 0.6291 0.4275 0.1097
0.3253 0.2571 0.2571 0.2281 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.46779026
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403178.43295951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.13970319
PAW double counting = 61486.33723255 -59865.70356976
entropy T*S EENTRO = -0.01294606
eigenvalues EBANDS = -2577.24816273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.75497596 eV
energy without entropy = -388.74202990 energy(sigma->0) = -388.75066061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.3767106E+01 (-0.7918799E-01)
number of electron 674.0000013 magnetization 40.3342063
augmentation part 200.2741469 magnetization 27.3536238
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.993422 electrons x Angstroem
Tr[quadrupol] -14400.760517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028871 eV
added-field ion interaction 67.735850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96854E+00 rms(broyden)= 0.96845E+00
rms(prec ) = 0.11430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
2.1440 2.1440 1.1477 1.1477 0.7632 0.7632 0.6325 0.6325 0.4439 0.4439
0.1097 0.2560 0.2560 0.2347 0.2186 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.35924930
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403138.90827002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.39699893
PAW double counting = 61382.61835755 -59761.88285604
entropy T*S EENTRO = -0.00956772
eigenvalues EBANDS = -2631.79392967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.52208157 eV
energy without entropy = -392.51251385 energy(sigma->0) = -392.51889233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11293
total energy-change (2. order) :-0.2043697E+01 (-0.5496001E-01)
number of electron 674.0000013 magnetization 37.6549565
augmentation part 200.1598869 magnetization 25.6642999
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.019174 electrons x Angstroem
Tr[quadrupol] -14400.603309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030387 eV
added-field ion interaction 66.450949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78883E+00 rms(broyden)= 0.78874E+00
rms(prec ) = 0.91093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7446
2.3861 2.3861 1.1959 1.1959 0.7825 0.7825 0.6486 0.6486 0.5294 0.5294
0.1097 0.3231 0.2545 0.2545 0.2404 0.1979 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.07283197
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403140.01464267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.69508653
PAW double counting = 61284.92053353 -59663.58466885
entropy T*S EENTRO = 0.00035073
eigenvalues EBANDS = -2630.35320605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.56577871 eV
energy without entropy = -394.56612944 energy(sigma->0) = -394.56589562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11565
total energy-change (2. order) :-0.2780850E+01 (-0.5740536E-01)
number of electron 674.0000013 magnetization 33.4016722
augmentation part 200.1383036 magnetization 22.2347215
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.079019 electrons x Angstroem
Tr[quadrupol] -14399.923420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034061 eV
added-field ion interaction 63.914127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69573E+00 rms(broyden)= 0.69572E+00
rms(prec ) = 0.77362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
3.1698 2.3331 1.2795 1.2795 0.8434 0.8434 0.6733 0.6733 0.6020 0.6020
0.4085 0.1097 0.2550 0.2550 0.2722 0.2396 0.1973 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.53233697
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403132.76224538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.49902487
PAW double counting = 61200.11205050 -59578.23805887
entropy T*S EENTRO = -0.00159201
eigenvalues EBANDS = -2636.18608098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.34662881 eV
energy without entropy = -397.34503680 energy(sigma->0) = -397.34609814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12371
total energy-change (2. order) :-0.3701971E+01 (-0.1036662E+00)
number of electron 674.0000013 magnetization 29.0371942
augmentation part 200.0750225 magnetization 19.2075117
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.126825 electrons x Angstroem
Tr[quadrupol] -14399.561730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037146 eV
added-field ion interaction 63.383857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62087E+00 rms(broyden)= 0.62085E+00
rms(prec ) = 0.65661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8414
4.3351 2.1947 1.3318 1.3318 0.9326 0.9326 0.6679 0.6679 0.6455 0.6455
0.4487 0.1097 0.3558 0.2541 0.2541 0.2584 0.2337 0.1969 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.99898194
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403123.56193194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.67235676
PAW double counting = 61114.41540045 -59491.92892128
entropy T*S EENTRO = -0.01779613
eigenvalues EBANDS = -2646.32462525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.04859936 eV
energy without entropy = -401.03080323 energy(sigma->0) = -401.04266732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12292
total energy-change (2. order) :-0.3412286E+01 (-0.8998759E-01)
number of electron 674.0000013 magnetization 23.1118639
augmentation part 200.0182713 magnetization 14.8930670
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.083576 electrons x Angstroem
Tr[quadrupol] -14399.674501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034349 eV
added-field ion interaction 54.485160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58454E+00 rms(broyden)= 0.58453E+00
rms(prec ) = 0.60588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
5.4010 2.2112 1.3833 1.3833 1.1200 1.1200 0.6578 0.6578 0.6510 0.6510
0.4648 0.4365 0.1097 0.3059 0.2565 0.2565 0.2423 0.2423 0.1958 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.10308203
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403122.32682694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86647110
PAW double counting = 61063.82570584 -59441.05034190
entropy T*S EENTRO = -0.02924730
eigenvalues EBANDS = -2639.54766473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46088581 eV
energy without entropy = -404.43163851 energy(sigma->0) = -404.45113671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13131
total energy-change (2. order) :-0.3314095E+01 (-0.1343253E+00)
number of electron 674.0000013 magnetization 20.4176821
augmentation part 199.9892449 magnetization 14.8279796
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.959589 electrons x Angstroem
Tr[quadrupol] -14402.282486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026938 eV
added-field ion interaction 76.881128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65906E+00 rms(broyden)= 0.65905E+00
rms(prec ) = 0.68067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8722
5.5661 2.2308 1.4324 1.4324 1.1155 1.1155 0.6582 0.6582 0.6479 0.6479
0.4500 0.4500 0.1097 0.3070 0.2574 0.2574 0.2432 0.2432 0.1957 0.1914
0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.50646097
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403128.02452822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22338166
PAW double counting = 61013.21066147 -59390.06008014
entropy T*S EENTRO = -0.02953283
eigenvalues EBANDS = -2657.29928010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.77498109 eV
energy without entropy = -407.74544826 energy(sigma->0) = -407.76513681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.6013204E+00 (-0.2631048E-01)
number of electron 674.0000013 magnetization 20.0292000
augmentation part 199.9648480 magnetization 15.6426293
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.904621 electrons x Angstroem
Tr[quadrupol] -14403.606180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023940 eV
added-field ion interaction 85.972375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62316E+00 rms(broyden)= 0.62315E+00
rms(prec ) = 0.63513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
5.5026 2.2193 1.4207 1.4207 1.1235 1.1235 0.6582 0.6582 0.6519 0.6519
0.4558 0.4558 0.1750 0.1097 0.3122 0.2565 0.2565 0.2447 0.2447 0.1957
0.1917 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.60070529
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403136.19595064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83820543
PAW double counting = 60992.05456597 -59368.66058974
entropy T*S EENTRO = -0.02270918
eigenvalues EBANDS = -2658.68846469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.37630146 eV
energy without entropy = -408.35359228 energy(sigma->0) = -408.36873173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) :-0.1495283E+00 (-0.2332795E-02)
number of electron 674.0000013 magnetization 21.3507782
augmentation part 199.9602746 magnetization 17.1564096
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.904406 electrons x Angstroem
Tr[quadrupol] -14404.047918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023929 eV
added-field ion interaction 91.348718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62014E+00 rms(broyden)= 0.62014E+00
rms(prec ) = 0.63238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
5.4386 2.2207 1.4290 1.4290 1.1426 1.1426 0.8513 0.6585 0.6585 0.6591
0.6591 0.4698 0.4698 0.1097 0.3293 0.2816 0.2516 0.2516 0.2587 0.2266
0.1963 0.1881 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1444.97705978
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403138.43840039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72086973
PAW double counting = 60987.70555368 -59364.26149026
entropy T*S EENTRO = -0.02107398
eigenvalues EBANDS = -2661.90628446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.52582980 eV
energy without entropy = -408.50475582 energy(sigma->0) = -408.51880514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) : 0.2253886E+00 (-0.2856029E-02)
number of electron 674.0000014 magnetization 25.1673612
augmentation part 200.0073843 magnetization 20.1142061
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.960150 electrons x Angstroem
Tr[quadrupol] -14404.059479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026970 eV
added-field ion interaction 99.843813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58493E+00 rms(broyden)= 0.58493E+00
rms(prec ) = 0.61238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9239
5.4519 2.7044 2.1926 1.4918 1.4918 1.1639 1.1639 0.6617 0.6617 0.6703
0.6703 0.5460 0.5460 0.4512 0.1097 0.3548 0.2955 0.2551 0.2551 0.2475
0.2386 0.1960 0.1903 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1453.46911384
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403135.03246620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95018457
PAW double counting = 61001.08449157 -59377.68376251
entropy T*S EENTRO = -0.02923942
eigenvalues EBANDS = -2673.75669917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.30044123 eV
energy without entropy = -408.27120181 energy(sigma->0) = -408.29069476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12920
total energy-change (2. order) : 0.4940934E+00 (-0.1672464E-01)
number of electron 674.0000014 magnetization 28.3046139
augmentation part 200.0843619 magnetization 20.8978402
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.984815 electrons x Angstroem
Tr[quadrupol] -14401.626680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028373 eV
added-field ion interaction 67.149006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52822E+00 rms(broyden)= 0.52821E+00
rms(prec ) = 0.57745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
5.7748 4.1085 2.1144 1.5560 1.5560 1.1759 1.1759 0.6646 0.6646 0.6776
0.6776 0.6334 0.5380 0.5380 0.1097 0.3811 0.3438 0.2861 0.2543 0.2543
0.2489 0.2351 0.1961 0.1903 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.77290339
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403127.92498006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49123799
PAW double counting = 61051.43681854 -59428.26499187
entropy T*S EENTRO = -0.02513724
eigenvalues EBANDS = -2647.99013463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80634779 eV
energy without entropy = -407.78121055 energy(sigma->0) = -407.79796871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12706
total energy-change (2. order) : 0.2616692E+00 (-0.1061973E-01)
number of electron 674.0000014 magnetization 30.7059434
augmentation part 200.1046792 magnetization 21.8692945
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.000102 electrons x Angstroem
Tr[quadrupol] -14400.141463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029261 eV
added-field ion interaction 50.287856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54391E+00 rms(broyden)= 0.54390E+00
rms(prec ) = 0.58242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0153
5.7502 5.5560 2.0884 1.5913 1.5913 1.1831 1.1831 0.6643 0.6643 0.7154
0.7154 0.5917 0.5917 0.5986 0.4071 0.1097 0.3577 0.2915 0.2543 0.2543
0.2507 0.2338 0.1959 0.1907 0.2059 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.91086564
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403121.77482767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87422476
PAW double counting = 61106.73920603 -59483.89197270
entropy T*S EENTRO = -0.01266833
eigenvalues EBANDS = -2637.08744243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.54467861 eV
energy without entropy = -407.53201028 energy(sigma->0) = -407.54045584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) : 0.3882322E+00 (-0.4782382E-02)
number of electron 674.0000014 magnetization 27.4563952
augmentation part 200.1061417 magnetization 17.8732996
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.008726 electrons x Angstroem
Tr[quadrupol] -14399.293886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029768 eV
added-field ion interaction 41.692556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57794E+00 rms(broyden)= 0.57794E+00
rms(prec ) = 0.60973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9602
6.1072 4.5216 2.0737 1.5865 1.5865 1.1812 1.1812 0.6644 0.6644 0.7096
0.7096 0.6281 0.5805 0.5805 0.2341 0.4027 0.1097 0.3599 0.2915 0.2544
0.2544 0.2501 0.2346 0.1960 0.1905 0.2094 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.31505914
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403119.38977544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39933004
PAW double counting = 61140.73393978 -59517.99282158
entropy T*S EENTRO = -0.01094683
eigenvalues EBANDS = -2630.90916755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.15644636 eV
energy without entropy = -407.14549953 energy(sigma->0) = -407.15279742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.5717534E+00 (-0.6195126E-02)
number of electron 674.0000014 magnetization 20.2723995
augmentation part 200.0864745 magnetization 11.7333139
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.941762 electrons x Angstroem
Tr[quadrupol] -14399.731886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025947 eV
added-field ion interaction 36.114929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52561E+00 rms(broyden)= 0.52561E+00
rms(prec ) = 0.54671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
8.1897 2.0730 2.0730 2.0053 1.6416 1.6416 1.1828 1.1828 0.6629 0.6629
0.7355 0.7355 0.6082 0.5954 0.5954 0.4162 0.3957 0.1097 0.3075 0.2816
0.2549 0.2549 0.2444 0.2380 0.1901 0.1959 0.1953 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.74125338
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403123.47700309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68401327
PAW double counting = 61107.43875727 -59484.61754874
entropy T*S EENTRO = -0.01264624
eigenvalues EBANDS = -2621.18296166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.72819972 eV
energy without entropy = -407.71555348 energy(sigma->0) = -407.72398431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14206
total energy-change (2. order) :-0.7675592E+00 (-0.4037853E-01)
number of electron 674.0000013 magnetization 14.5936515
augmentation part 200.0218373 magnetization 9.4546192
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.822257 electrons x Angstroem
Tr[quadrupol] -14403.031480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019779 eV
added-field ion interaction 60.971679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56893E+00 rms(broyden)= 0.56891E+00
rms(prec ) = 0.58141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
10.7721 2.7116 2.7116 2.0376 1.6763 1.6763 1.1877 1.1877 0.7953 0.7953
0.6609 0.6609 0.6169 0.6169 0.4996 0.4996 0.4117 0.1097 0.3563 0.2999
0.2546 0.2546 0.2547 0.2547 0.2356 0.1961 0.1904 0.1904 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.60417091
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403142.58822187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87175253
PAW double counting = 61062.44778103 -59439.47007695
entropy T*S EENTRO = -0.02979563
eigenvalues EBANDS = -2627.02930502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49575890 eV
energy without entropy = -408.46596327 energy(sigma->0) = -408.48582702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12962
total energy-change (2. order) :-0.8374345E+00 (-0.1487162E-01)
number of electron 674.0000013 magnetization 8.0124832
augmentation part 199.9437875 magnetization 5.3406455
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.693675 electrons x Angstroem
Tr[quadrupol] -14405.479466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014077 eV
added-field ion interaction 61.785429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57445E+00 rms(broyden)= 0.57443E+00
rms(prec ) = 0.59041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
12.5015 2.9026 2.9026 2.0469 1.6640 1.6640 1.1897 1.1897 0.8099 0.8099
0.6601 0.6601 0.6022 0.6022 0.4766 0.4461 0.4461 0.1097 0.3752 0.3182
0.2540 0.2540 0.2749 0.2593 0.2336 0.2336 0.1961 0.1629 0.1903 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.42362326
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403170.86882969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06984568
PAW double counting = 61042.67546838 -59419.56145516
entropy T*S EENTRO = -0.00379958
eigenvalues EBANDS = -2599.76598241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33319342 eV
energy without entropy = -409.32939385 energy(sigma->0) = -409.33192690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13305
total energy-change (2. order) :-0.8205867E+00 (-0.1796687E-01)
number of electron 674.0000013 magnetization 4.9286871
augmentation part 199.9329970 magnetization 3.5451259
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.539442 electrons x Angstroem
Tr[quadrupol] -14407.570246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008513 eV
added-field ion interaction 49.657389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41899E+00 rms(broyden)= 0.41899E+00
rms(prec ) = 0.44807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
12.8585 2.9023 2.9023 2.0450 1.6577 1.6577 1.1887 1.1887 0.8114 0.8114
0.6597 0.6597 0.6011 0.6011 0.5227 0.4226 0.4226 0.1097 0.3556 0.3175
0.2529 0.2529 0.2634 0.2634 0.2310 0.1962 0.1888 0.1927 0.1927 0.1626
0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.30114692
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403197.17638004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32801649
PAW double counting = 61011.46791008 -59388.25882710
entropy T*S EENTRO = 0.01501777
eigenvalues EBANDS = -2561.52860033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15378012 eV
energy without entropy = -410.16879789 energy(sigma->0) = -410.15878604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.4327657E+00 (-0.7052161E-02)
number of electron 674.0000013 magnetization 5.3238937
augmentation part 199.9371240 magnetization 4.4395204
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.360964 electrons x Angstroem
Tr[quadrupol] -14407.626720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003812 eV
added-field ion interaction 18.150251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35605E+00 rms(broyden)= 0.35605E+00
rms(prec ) = 0.36600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
12.8700 2.8472 2.8472 2.0430 1.6419 1.6419 1.1805 1.1805 0.8043 0.8043
0.6585 0.6585 0.6104 0.6104 0.4741 0.4741 0.5235 0.5235 0.4100 0.1097
0.3534 0.3029 0.2545 0.2545 0.2602 0.2536 0.2353 0.1629 0.1960 0.2019
0.1903 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.79870966
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403207.21700400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92514947
PAW double counting = 60999.99316072 -59376.81118348
entropy T*S EENTRO = 0.00651898
eigenvalues EBANDS = -2519.97983327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58654582 eV
energy without entropy = -410.59306480 energy(sigma->0) = -410.58871881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.9650928E-01 (-0.1882674E-02)
number of electron 674.0000013 magnetization 5.5775710
augmentation part 199.9359184 magnetization 4.6763876
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.309443 electrons x Angstroem
Tr[quadrupol] -14407.291585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002801 eV
added-field ion interaction 9.096827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33198E+00 rms(broyden)= 0.33198E+00
rms(prec ) = 0.34560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
14.6186 3.0345 3.0345 1.9716 1.7610 1.7610 1.2299 1.2299 0.9928 0.9928
0.6622 0.6622 0.6495 0.6495 0.5829 0.5829 0.5947 0.5129 0.4721 0.1097
0.3729 0.3420 0.2931 0.2548 0.2548 0.2514 0.2497 0.2368 0.1961 0.1902
0.1902 0.1629 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.74629640
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403207.47075994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86887928
PAW double counting = 61009.97149599 -59386.84354756
entropy T*S EENTRO = 0.00647833
eigenvalues EBANDS = -2510.65983371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68305510 eV
energy without entropy = -410.68953343 energy(sigma->0) = -410.68521454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13249
total energy-change (2. order) :-0.8921213E+00 (-0.1010348E-01)
number of electron 674.0000013 magnetization 3.0695020
augmentation part 199.9475602 magnetization 2.2455262
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.324329 electrons x Angstroem
Tr[quadrupol] -14408.927527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003077 eV
added-field ion interaction 20.178851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38678E+00 rms(broyden)= 0.38677E+00
rms(prec ) = 0.47726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2196
16.3670 2.9719 2.9719 1.9204 1.9204 1.8397 1.2450 1.2450 1.0302 1.0302
0.6616 0.6616 0.6942 0.6942 0.6062 0.5333 0.5333 0.4695 0.4695 0.3912
0.3912 0.1097 0.2968 0.2550 0.2550 0.2560 0.2560 0.2451 0.2352 0.1961
0.1902 0.1902 0.1629 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.82804497
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403213.95508751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08549627
PAW double counting = 61055.67962498 -59432.90739433
entropy T*S EENTRO = 0.00479339
eigenvalues EBANDS = -2515.00859030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57517643 eV
energy without entropy = -411.57996981 energy(sigma->0) = -411.57677422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11719
total energy-change (2. order) : 0.2842086E+00 (-0.4394102E-02)
number of electron 674.0000013 magnetization 0.8018135
augmentation part 199.9863006 magnetization 0.5406133
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.256052 electrons x Angstroem
Tr[quadrupol] -14409.919709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001918 eV
added-field ion interaction 18.986690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26454E+00 rms(broyden)= 0.26454E+00
rms(prec ) = 0.32068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
20.3206 2.7788 2.7788 2.1165 2.1165 1.6148 1.2527 1.2527 1.1785 1.1785
0.7779 0.7779 0.6557 0.6557 0.5769 0.5769 0.5480 0.5480 0.5132 0.5132
0.3786 0.1097 0.3491 0.3026 0.2734 0.2546 0.2546 0.2512 0.2378 0.2378
0.1961 0.1902 0.1902 0.1629 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.63704241
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403216.27984765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22943132
PAW double counting = 61077.86607642 -59455.50445989
entropy T*S EENTRO = 0.00252220
eigenvalues EBANDS = -2510.93966875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29096784 eV
energy without entropy = -411.29349004 energy(sigma->0) = -411.29180857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11713
total energy-change (2. order) :-0.2116234E+00 (-0.3954273E-02)
number of electron 674.0000013 magnetization 0.2279179
augmentation part 200.0260163 magnetization 0.4222034
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.133498 electrons x Angstroem
Tr[quadrupol] -14410.611049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction 10.695676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23534E+00 rms(broyden)= 0.23533E+00
rms(prec ) = 0.25281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
21.6784 2.7375 2.7375 2.1554 2.1554 1.5369 1.2986 1.2986 1.2094 1.2094
0.8181 0.8181 0.6562 0.6562 0.5947 0.5947 0.5353 0.5353 0.5056 0.5056
0.1097 0.3702 0.3594 0.3063 0.2793 0.2546 0.2546 0.2510 0.2442 0.2384
0.2170 0.1961 0.1902 0.1902 0.1629 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.34742550
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403217.91966847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89729916
PAW double counting = 61107.85453461 -59485.86553340
entropy T*S EENTRO = 0.00425564
eigenvalues EBANDS = -2500.51884037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50259124 eV
energy without entropy = -411.50684688 energy(sigma->0) = -411.50400979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.2244037E+00 (-0.1272504E-02)
number of electron 674.0000013 magnetization 0.0684532
augmentation part 200.0327536 magnetization 0.3867524
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.070939 electrons x Angstroem
Tr[quadrupol] -14410.891232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 5.683539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19788E+00 rms(broyden)= 0.19788E+00
rms(prec ) = 0.21521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
22.1320 2.7241 2.7241 2.1119 2.1119 1.5575 1.3676 1.3676 1.1957 1.1957
0.8595 0.8595 0.6586 0.6586 0.6258 0.6258 0.5815 0.4852 0.4852 0.4545
0.4545 0.3795 0.3795 0.1097 0.3011 0.2741 0.2547 0.2547 0.2521 0.2439
0.2362 0.1961 0.1902 0.1902 0.1629 0.1742 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.33566238
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403219.00356673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61091711
PAW double counting = 61126.25305359 -59504.41884713
entropy T*S EENTRO = 0.00333914
eigenvalues EBANDS = -2494.20548936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72699491 eV
energy without entropy = -411.73033405 energy(sigma->0) = -411.72810795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) :-0.9888580E-01 (-0.4815519E-03)
number of electron 674.0000013 magnetization 0.0398386
augmentation part 200.0270038 magnetization 0.3758039
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.053896 electrons x Angstroem
Tr[quadrupol] -14411.027257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 4.318080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17277E+00 rms(broyden)= 0.17277E+00
rms(prec ) = 0.18685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
22.3727 2.7009 2.7009 2.2066 2.2066 1.5335 1.4156 1.4156 1.1925 1.1925
0.9376 0.9376 0.6606 0.6606 0.6538 0.6538 0.6431 0.5040 0.5040 0.4792
0.4792 0.4463 0.3939 0.1097 0.3371 0.2997 0.2546 0.2546 0.2697 0.2527
0.2371 0.2404 0.1961 0.1902 0.1902 0.1629 0.1705 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.97026633
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403218.75105907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46947524
PAW double counting = 61130.26683604 -59508.45683054
entropy T*S EENTRO = 0.00403174
eigenvalues EBANDS = -2493.02653655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.82588071 eV
energy without entropy = -411.82991244 energy(sigma->0) = -411.82722462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10822
total energy-change (2. order) :-0.2084452E+00 (-0.7035127E-03)
number of electron 674.0000013 magnetization 0.8188482
augmentation part 200.0305266 magnetization 1.1366762
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.041552 electrons x Angstroem
Tr[quadrupol] -14410.987820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 3.205115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13398E+00 rms(broyden)= 0.13398E+00
rms(prec ) = 0.14477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
22.4276 2.7136 2.7136 2.3354 2.3354 1.5546 1.4350 1.4350 1.2117 1.2117
0.9837 0.9837 0.6603 0.6603 0.7118 0.7118 0.5210 0.5210 0.5557 0.5557
0.5549 0.5549 0.1097 0.3846 0.3535 0.3292 0.2981 0.2547 0.2547 0.2692
0.2515 0.2366 0.2410 0.1961 0.1902 0.1902 0.1629 0.1706 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.85733534
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403210.73607868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14120442
PAW double counting = 61140.59300903 -59518.93156523
entropy T*S EENTRO = 0.00377384
eigenvalues EBANDS = -2499.65994072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03432591 eV
energy without entropy = -412.03809975 energy(sigma->0) = -412.03558386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11370
total energy-change (2. order) :-0.2574863E+00 (-0.9885031E-03)
number of electron 674.0000013 magnetization 1.4415847
augmentation part 200.0416546 magnetization 1.5527429
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.067646 electrons x Angstroem
Tr[quadrupol] -14410.484882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 5.016088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88980E-01 rms(broyden)= 0.88978E-01
rms(prec ) = 0.96733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
22.3623 2.7221 2.7221 2.3388 2.3388 1.6603 1.3860 1.3860 1.2239 1.2239
0.9912 0.9912 0.7613 0.7613 0.6593 0.6593 0.5803 0.5803 0.5179 0.5179
0.5367 0.4848 0.1097 0.3886 0.3886 0.3722 0.3033 0.2546 0.2546 0.2773
0.2657 0.2536 0.2370 0.2406 0.1961 0.1902 0.1902 0.1629 0.1705 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.66822524
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403194.70335760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74976971
PAW double counting = 61151.87474957 -59530.37571533
entropy T*S EENTRO = 0.00188114
eigenvalues EBANDS = -2517.20530105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29181223 eV
energy without entropy = -412.29369337 energy(sigma->0) = -412.29243928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.1151839E+00 (-0.4342667E-03)
number of electron 674.0000013 magnetization 1.7340987
augmentation part 200.0472206 magnetization 1.6838924
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.098522 electrons x Angstroem
Tr[quadrupol] -14410.030310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction 7.011628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77774E-01 rms(broyden)= 0.77773E-01
rms(prec ) = 0.85258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
22.3351 2.7189 2.7189 2.3117 2.3117 1.7598 1.3562 1.3562 1.2528 1.2528
1.0248 1.0248 0.8072 0.8072 0.6567 0.6567 0.6149 0.6149 0.5858 0.5107
0.5107 0.4735 0.4735 0.4013 0.4013 0.1097 0.3363 0.3000 0.2875 0.2547
0.2547 0.2702 0.2511 0.2367 0.2407 0.1961 0.1902 0.1902 0.1629 0.1705
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66361443
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403182.99416901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56724591
PAW double counting = 61155.14019861 -59533.70917711
entropy T*S EENTRO = 0.00111180
eigenvalues EBANDS = -2530.77375689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.40699617 eV
energy without entropy = -412.40810796 energy(sigma->0) = -412.40736677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.7601218E-01 (-0.4468999E-03)
number of electron 674.0000013 magnetization 1.8925131
augmentation part 200.0604521 magnetization 1.7340153
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.149055 electrons x Angstroem
Tr[quadrupol] -14409.344149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction 10.163200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75634E-01 rms(broyden)= 0.75632E-01
rms(prec ) = 0.88106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
21.9997 2.6785 2.6785 2.3355 2.3355 1.9608 1.8840 1.8840 1.2153 1.2153
1.1383 1.1383 0.9125 0.9125 0.6592 0.6592 0.6655 0.6655 0.5153 0.5153
0.5934 0.5196 0.5196 0.5311 0.1097 0.3868 0.3617 0.3313 0.2995 0.2547
0.2547 0.2688 0.2618 0.2523 0.2368 0.2408 0.1961 0.1902 0.1902 0.1629
0.1705 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.81482126
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403165.80111340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41764004
PAW double counting = 61149.08467827 -59527.68778121
entropy T*S EENTRO = 0.00102387
eigenvalues EBANDS = -2551.01021328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48300835 eV
energy without entropy = -412.48403222 energy(sigma->0) = -412.48334964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12623
total energy-change (2. order) :-0.1019246E+00 (-0.1319137E-02)
number of electron 674.0000013 magnetization 2.1404218
augmentation part 200.0905123 magnetization 1.8688518
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.246736 electrons x Angstroem
Tr[quadrupol] -14407.900971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001781 eV
added-field ion interaction 16.087350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71754E-01 rms(broyden)= 0.71748E-01
rms(prec ) = 0.91516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
21.5608 2.9712 2.6656 2.6656 2.5059 2.5059 1.6910 1.6910 1.2152 1.2152
1.2069 1.2069 0.9048 0.9048 0.6591 0.6591 0.6873 0.6873 0.6040 0.6040
0.5143 0.5143 0.5173 0.5173 0.1097 0.3832 0.3832 0.3566 0.3050 0.2961
0.2547 0.2547 0.2698 0.2534 0.2502 0.2368 0.2407 0.1961 0.1902 0.1902
0.1629 0.1705 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.73783998
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403129.88013998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17445130
PAW double counting = 61139.87809707 -59518.57489645
entropy T*S EENTRO = 0.00092974
eigenvalues EBANDS = -2592.61915072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58493296 eV
energy without entropy = -412.58586270 energy(sigma->0) = -412.58524288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12166
total energy-change (2. order) :-0.3068654E-01 (-0.9211139E-03)
number of electron 674.0000013 magnetization 1.8664585
augmentation part 200.1140717 magnetization 1.4944402
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.327103 electrons x Angstroem
Tr[quadrupol] -14406.475479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003130 eV
added-field ion interaction 18.399542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80105E-01 rms(broyden)= 0.80100E-01
rms(prec ) = 0.10176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
21.6686 4.7624 2.6726 2.6726 2.1860 2.1860 2.1833 1.3430 1.3430 1.2153
1.2153 1.0661 0.9167 0.9167 0.8367 0.8367 0.6592 0.6592 0.6377 0.6377
0.5124 0.5124 0.5203 0.5203 0.5315 0.1097 0.3822 0.3822 0.3357 0.3018
0.2547 0.2547 0.2827 0.2683 0.2526 0.2367 0.2412 0.2438 0.1961 0.1902
0.1902 0.1629 0.1705 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.04868280
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403098.83148838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02826252
PAW double counting = 61141.38579665 -59520.19693483
entropy T*S EENTRO = 0.00124693
eigenvalues EBANDS = -2625.74912128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61561950 eV
energy without entropy = -412.61686643 energy(sigma->0) = -412.61603514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11346
total energy-change (2. order) :-0.3541761E-01 (-0.4677712E-03)
number of electron 674.0000013 magnetization 0.3137486
augmentation part 200.1245396 magnetization -0.0176684
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.375487 electrons x Angstroem
Tr[quadrupol] -14405.206531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004125 eV
added-field ion interaction 12.158644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76794E-01 rms(broyden)= 0.76791E-01
rms(prec ) = 0.96563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
23.0388 3.2211 2.5268 2.5268 1.9716 1.9716 1.4224 1.4224 1.1332 1.1332
0.9483 0.9483 0.8985 0.8985 0.7211 0.6033 0.6033 0.5084 0.5084 0.5610
0.4182 0.4182 0.2876 0.2876 0.3525 0.1321 0.3239 0.3046 0.1606 0.1662
0.1721 0.1898 0.1898 0.1958 0.2788 0.2723 0.2524 0.2371 0.2371 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.80678999
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403079.92453904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.93352472
PAW double counting = 61147.27171192 -59526.14676002
entropy T*S EENTRO = 0.00049377
eigenvalues EBANDS = -2638.29019454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65103711 eV
energy without entropy = -412.65153088 energy(sigma->0) = -412.65120170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12937
total energy-change (2. order) :-0.6101175E-01 (-0.1491335E-02)
number of electron 674.0000013 magnetization -0.0015539
augmentation part 200.1169837 magnetization 0.0331413
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.308534 electrons x Angstroem
Tr[quadrupol] -14405.566952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002785 eV
added-field ion interaction 11.831755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34426E-01 rms(broyden)= 0.34414E-01
rms(prec ) = 0.36845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
23.3522 3.8078 2.5321 2.5321 1.9641 1.9641 1.4391 1.4391 1.1339 1.1339
1.0838 1.0838 0.9506 0.9506 0.7033 0.7033 0.6057 0.6057 0.5187 0.5187
0.5447 0.3929 0.3929 0.2817 0.2817 0.1342 0.3225 0.3225 0.3034 0.1605
0.1662 0.1723 0.1895 0.1895 0.1958 0.2733 0.2733 0.2519 0.2377 0.2377
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.48124130
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403085.72207131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91509092
PAW double counting = 61148.83234585 -59527.58982823
entropy T*S EENTRO = 0.00007059
eigenvalues EBANDS = -2632.32683408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71204886 eV
energy without entropy = -412.71211945 energy(sigma->0) = -412.71207239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.4973266E-01 (-0.3877508E-03)
number of electron 674.0000013 magnetization -0.0429416
augmentation part 200.1157951 magnetization 0.0388507
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.341464 electrons x Angstroem
Tr[quadrupol] -14404.517146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003411 eV
added-field ion interaction 8.000579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34241E-01 rms(broyden)= 0.34241E-01
rms(prec ) = 0.37978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
23.6042 4.4305 2.5400 2.5400 2.5036 1.4797 1.4797 1.4282 1.4282 1.1360
1.1360 1.1146 0.9414 0.9414 0.7969 0.7027 0.6013 0.6013 0.5098 0.5098
0.5715 0.4971 0.4190 0.3860 0.2907 0.2907 0.1310 0.3245 0.3158 0.3024
0.1616 0.1662 0.1724 0.1899 0.1899 0.1952 0.2702 0.2760 0.2508 0.2363
0.2385 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.64943890
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403070.90649411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.83367785
PAW double counting = 61151.33999438 -59530.07549498
entropy T*S EENTRO = -0.00010465
eigenvalues EBANDS = -2643.30073502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76178152 eV
energy without entropy = -412.76167687 energy(sigma->0) = -412.76174664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) :-0.4302733E-01 (-0.1889602E-03)
number of electron 674.0000013 magnetization -0.0068459
augmentation part 200.1110415 magnetization 0.0650908
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.355972 electrons x Angstroem
Tr[quadrupol] -14404.009005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003707 eV
added-field ion interaction 7.278415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30935E-01 rms(broyden)= 0.30934E-01
rms(prec ) = 0.36064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
23.7757 5.2730 2.7029 2.5347 2.5347 1.5033 1.5033 1.5248 1.5248 1.1408
1.1408 0.9447 0.9447 1.0046 1.0046 0.6735 0.6735 0.6159 0.6159 0.5163
0.5163 0.5381 0.4151 0.3915 0.1233 0.2964 0.2964 0.3484 0.3117 0.3108
0.1624 0.1662 0.1723 0.1900 0.1900 0.1955 0.2883 0.2738 0.2695 0.2508
0.2349 0.2418 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.92697849
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403063.63717738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77968885
PAW double counting = 61151.38810140 -59530.09580463
entropy T*S EENTRO = -0.00017756
eigenvalues EBANDS = -2649.86435413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80480886 eV
energy without entropy = -412.80463130 energy(sigma->0) = -412.80474967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.6209270E-01 (-0.1792032E-03)
number of electron 674.0000013 magnetization 0.0443514
augmentation part 200.1055510 magnetization 0.0869342
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.363179 electrons x Angstroem
Tr[quadrupol] -14403.602575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003859 eV
added-field ion interaction 6.342195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25037E-01 rms(broyden)= 0.25037E-01
rms(prec ) = 0.30248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
23.7861 6.2675 2.6937 2.5083 2.5083 1.5300 1.5300 1.5617 1.5617 1.2488
1.1281 1.1281 1.0367 0.9431 0.9431 0.7155 0.7155 0.6156 0.6156 0.5155
0.5155 0.5540 0.4783 0.3953 0.3953 0.3130 0.3130 0.1236 0.3164 0.3164
0.3026 0.1624 0.1662 0.1722 0.1898 0.1903 0.1955 0.2764 0.2748 0.2657
0.2507 0.2347 0.2407 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.99060763
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.52853379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.71039154
PAW double counting = 61151.05994022 -59529.74310898
entropy T*S EENTRO = -0.00027754
eigenvalues EBANDS = -2654.05385672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86690156 eV
energy without entropy = -412.86662401 energy(sigma->0) = -412.86680904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.6153874E-01 (-0.1270929E-03)
number of electron 674.0000013 magnetization -0.0160302
augmentation part 200.1017660 magnetization 0.0012278
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.359511 electrons x Angstroem
Tr[quadrupol] -14404.312113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003781 eV
added-field ion interaction 24.513044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20231E-01 rms(broyden)= 0.20230E-01
rms(prec ) = 0.25411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
23.4086 5.6267 2.3441 1.7832 1.7832 1.5567 1.5567 1.6327 1.5370 0.9981
0.9981 1.0426 0.8886 0.6812 0.6812 0.6153 0.6153 0.5269 0.5269 0.3993
0.3993 0.3791 0.3651 0.1606 0.1606 0.3360 0.1564 0.1663 0.1737 0.1900
0.3057 0.3057 0.2908 0.2084 0.2181 0.2699 0.2587 0.2587 0.2416 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.16153369
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403055.95164084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64673614
PAW double counting = 61151.64755733 -59530.32242616
entropy T*S EENTRO = -0.00034132
eigenvalues EBANDS = -2674.80779523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92844029 eV
energy without entropy = -412.92809897 energy(sigma->0) = -412.92832652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11276
total energy-change (2. order) :-0.5983223E-01 (-0.8334753E-04)
number of electron 674.0000013 magnetization -0.0327628
augmentation part 200.0975811 magnetization -0.0121805
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.340037 electrons x Angstroem
Tr[quadrupol] -14404.758918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003383 eV
added-field ion interaction 31.301546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17124E-01 rms(broyden)= 0.17123E-01
rms(prec ) = 0.22727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
23.5418 6.9467 2.3431 1.8086 1.8086 1.8931 1.5081 1.5081 1.5770 1.0175
1.0175 1.0943 1.0943 0.7735 0.6571 0.6571 0.5231 0.5231 0.5658 0.5658
0.4052 0.4052 0.1677 0.1677 0.3576 0.3576 0.3354 0.1608 0.1663 0.1729
0.1900 0.2078 0.2045 0.3038 0.2893 0.2966 0.2705 0.2560 0.2419 0.2468
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.95043431
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403057.99535260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60086112
PAW double counting = 61154.55783191 -59533.24442072
entropy T*S EENTRO = -0.00028037
eigenvalues EBANDS = -2679.55528227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98827252 eV
energy without entropy = -412.98799215 energy(sigma->0) = -412.98817906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.5382748E-01 (-0.6212818E-04)
number of electron 674.0000013 magnetization -0.0540957
augmentation part 200.0986550 magnetization -0.0386250
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.339421 electrons x Angstroem
Tr[quadrupol] -14404.781269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003370 eV
added-field ion interaction 34.282931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10891E-01 rms(broyden)= 0.10891E-01
rms(prec ) = 0.13686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
23.5561 7.8626 2.4818 1.8219 1.8219 2.1766 1.5235 1.5235 1.3724 1.2622
1.2622 1.0060 1.0060 0.8084 0.6705 0.6705 0.5205 0.5205 0.5788 0.5788
0.4370 0.4370 0.3977 0.1685 0.1685 0.3587 0.3378 0.3305 0.1607 0.1663
0.1732 0.1899 0.2077 0.2064 0.3052 0.2873 0.2950 0.2699 0.2562 0.2419
0.2441 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.93183128
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403055.85462329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54673756
PAW double counting = 61154.09047714 -59532.77558233
entropy T*S EENTRO = -0.00023086
eigenvalues EBANDS = -2684.67864560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04209999 eV
energy without entropy = -413.04186914 energy(sigma->0) = -413.04202304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10637
total energy-change (2. order) :-0.2954223E-01 (-0.3067598E-04)
number of electron 674.0000013 magnetization 0.0219617
augmentation part 200.0989895 magnetization 0.0357659
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.340729 electrons x Angstroem
Tr[quadrupol] -14404.705789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003396 eV
added-field ion interaction 34.415062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65461E-02 rms(broyden)= 0.65455E-02
rms(prec ) = 0.70943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
23.2724 8.2889 2.6868 1.8184 1.8184 2.2223 1.5407 1.5407 1.3421 1.3421
1.2225 1.0073 1.0073 0.7816 0.7816 0.6498 0.6498 0.5209 0.5209 0.5807
0.5807 0.4166 0.4166 0.1692 0.1692 0.1611 0.1663 0.1736 0.3653 0.3578
0.3409 0.1898 0.2077 0.2063 0.3197 0.2873 0.2959 0.2959 0.2698 0.2544
0.2452 0.2429 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.06393672
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403055.05461841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.52158001
PAW double counting = 61153.29075831 -59531.97440580
entropy T*S EENTRO = -0.00026459
eigenvalues EBANDS = -2685.61656457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.07164223 eV
energy without entropy = -413.07137764 energy(sigma->0) = -413.07155403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) :-0.8530477E-02 (-0.1320625E-04)
number of electron 674.0000013 magnetization 0.0527445
augmentation part 200.0980882 magnetization 0.0495119
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.340505 electrons x Angstroem
Tr[quadrupol] -14404.694909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003392 eV
added-field ion interaction 34.392447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46356E-02 rms(broyden)= 0.46351E-02
rms(prec ) = 0.50615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
23.2872 8.5514 2.7210 1.8316 1.8316 2.1901 1.5347 1.5347 1.3917 1.3917
0.9893 0.9893 1.0793 0.9635 0.9635 0.7010 0.7010 0.5248 0.5248 0.5643
0.5643 0.5288 0.4027 0.4027 0.1713 0.1713 0.3544 0.3372 0.3372 0.1600
0.1663 0.1737 0.1898 0.2076 0.2042 0.3152 0.2917 0.2917 0.2885 0.2698
0.2588 0.2417 0.2443 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.04132606
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403055.56341510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.52007541
PAW double counting = 61153.68760060 -59532.37220999
entropy T*S EENTRO = -0.00029258
eigenvalues EBANDS = -2685.09119320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08017271 eV
energy without entropy = -413.07988012 energy(sigma->0) = -413.08007518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8721
total energy-change (2. order) :-0.4979857E-02 (-0.6741098E-05)
number of electron 674.0000013 magnetization 0.0268070
augmentation part 200.0978413 magnetization 0.0171294
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.338850 electrons x Angstroem
Tr[quadrupol] -14404.702684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003359 eV
added-field ion interaction 34.225237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44754E-02 rms(broyden)= 0.44750E-02
rms(prec ) = 0.49654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
17.4871 8.5815 2.3755 2.1134 1.4659 1.4659 1.5654 1.2264 1.2264 1.2393
1.2393 0.9508 0.9508 0.8126 0.6458 0.6458 0.6896 0.6513 0.6513 0.4452
0.1817 0.1817 0.3803 0.3803 0.1603 0.1662 0.1732 0.1899 0.2012 0.3592
0.3387 0.3192 0.3009 0.2971 0.2703 0.2600 0.2418 0.2435 0.2457 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.87414880
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403056.14579474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.52017793
PAW double counting = 61153.82003081 -59532.50697268
entropy T*S EENTRO = -0.00030286
eigenvalues EBANDS = -2684.34437592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08515256 eV
energy without entropy = -413.08484971 energy(sigma->0) = -413.08505161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8348
total energy-change (2. order) :-0.4255493E-02 (-0.5432710E-05)
number of electron 674.0000013 magnetization 0.0065742
augmentation part 200.0987118 magnetization 0.0021620
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.337171 electrons x Angstroem
Tr[quadrupol] -14404.666029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003326 eV
added-field ion interaction 33.049693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30658E-02 rms(broyden)= 0.30651E-02
rms(prec ) = 0.34419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
17.4975 9.0821 2.4048 2.0224 1.9354 1.5194 1.5194 1.2200 1.2200 1.1820
1.1820 0.9528 0.9528 0.7802 0.7802 0.6528 0.6528 0.6711 0.6711 0.4684
0.4120 0.4120 0.1778 0.1778 0.3597 0.3597 0.3323 0.1604 0.1662 0.1731
0.1899 0.2001 0.3105 0.2995 0.2929 0.2713 0.2576 0.2576 0.2399 0.2425
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.69863790
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403056.55422708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51881608
PAW double counting = 61153.41323194 -59532.10292627
entropy T*S EENTRO = -0.00028236
eigenvalues EBANDS = -2682.76059438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08940806 eV
energy without entropy = -413.08912570 energy(sigma->0) = -413.08931394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8036
total energy-change (2. order) :-0.2858305E-02 (-0.3980762E-05)
number of electron 674.0000013 magnetization 0.0067265
augmentation part 200.0995755 magnetization 0.0053591
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.336086 electrons x Angstroem
Tr[quadrupol] -14404.625826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003304 eV
added-field ion interaction 31.940582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24011E-02 rms(broyden)= 0.24004E-02
rms(prec ) = 0.29841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
17.5111 9.5805 2.4124 2.0596 2.0596 1.4749 1.4749 1.2430 1.2430 1.2075
1.2075 0.9486 0.9486 1.0591 0.8086 0.6837 0.6837 0.6257 0.6257 0.6012
0.4527 0.3831 0.3831 0.2009 0.2009 0.1593 0.1663 0.1813 0.1813 0.1779
0.1890 0.3569 0.3355 0.3243 0.3061 0.2957 0.2709 0.2724 0.2583 0.2420
0.2487 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.58954839
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403056.83849516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51706682
PAW double counting = 61152.73545382 -59531.42569765
entropy T*S EENTRO = -0.00027676
eigenvalues EBANDS = -2681.36780192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09226636 eV
energy without entropy = -413.09198960 energy(sigma->0) = -413.09217411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7796
total energy-change (2. order) :-0.1898126E-02 (-0.3230359E-05)
number of electron 674.0000013 magnetization 0.0123063
augmentation part 200.0995220 magnetization 0.0100689
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.334351 electrons x Angstroem
Tr[quadrupol] -14404.578321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003270 eV
added-field ion interaction 30.778131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20922E-02 rms(broyden)= 0.20918E-02
rms(prec ) = 0.25372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
17.6118 10.0269 2.4702 2.2392 1.8283 1.8283 1.4971 1.4971 1.2196 1.2196
0.9371 0.9371 1.1565 1.1565 0.7691 0.7691 0.6485 0.6485 0.6554 0.6554
0.4772 0.4160 0.3890 0.3617 0.3617 0.1760 0.1760 0.3315 0.1596 0.1661
0.1736 0.1920 0.1899 0.2106 0.3174 0.2974 0.2974 0.2716 0.2627 0.2549
0.2416 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.42713103
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403057.16424859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51625156
PAW double counting = 61152.60281668 -59531.29288686
entropy T*S EENTRO = -0.00027561
eigenvalues EBANDS = -2679.88088880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09416449 eV
energy without entropy = -413.09388888 energy(sigma->0) = -413.09407262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7372
total energy-change (2. order) :-0.1343281E-02 (-0.2331083E-05)
number of electron 674.0000013 magnetization 0.0122566
augmentation part 200.0993528 magnetization 0.0093255
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.332528 electrons x Angstroem
Tr[quadrupol] -14404.535504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003235 eV
added-field ion interaction 29.618153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11511E-02 rms(broyden)= 0.11504E-02
rms(prec ) = 0.13045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
17.6024 10.3308 3.0465 2.3424 1.8628 1.8628 1.5565 1.5565 1.2637 1.2637
1.1398 1.1398 0.8989 0.8989 0.8392 0.8392 0.6900 0.6900 0.6312 0.5784
0.5784 0.4473 0.3892 0.3892 0.3518 0.3518 0.1598 0.1833 0.1833 0.1665
0.1758 0.1758 0.1900 0.2069 0.3264 0.3129 0.2974 0.2974 0.2705 0.2628
0.2416 0.2508 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.26718858
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403057.53180456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51590094
PAW double counting = 61152.54732664 -59531.23695645
entropy T*S EENTRO = -0.00026944
eigenvalues EBANDS = -2678.35482957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09550777 eV
energy without entropy = -413.09523833 energy(sigma->0) = -413.09541795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6402
total energy-change (2. order) :-0.6827866E-03 (-0.1081505E-05)
number of electron 674.0000013 magnetization 0.0214890
augmentation part 200.0992392 magnetization 0.0185845
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.330916 electrons x Angstroem
Tr[quadrupol] -14404.542539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003204 eV
added-field ion interaction 29.474589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10080E-02 rms(broyden)= 0.10072E-02
rms(prec ) = 0.11765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
10.3132 4.6058 2.6137 2.0206 2.0206 2.2061 1.3542 1.3542 1.2303 1.2303
1.2270 1.0322 0.8466 0.8466 0.8610 0.6131 0.6131 0.6499 0.5154 0.5154
0.4029 0.3717 0.3717 0.1588 0.1588 0.1650 0.1699 0.1869 0.2030 0.2030
0.3373 0.3248 0.3114 0.2952 0.2952 0.2717 0.2504 0.2431 0.2431 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.12365619
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403057.79223573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51544676
PAW double counting = 61152.46368969 -59531.15321613
entropy T*S EENTRO = -0.00026816
eigenvalues EBANDS = -2677.95119927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09619056 eV
energy without entropy = -413.09592240 energy(sigma->0) = -413.09610117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5081
total energy-change (2. order) :-0.2053003E-03 (-0.3007270E-06)
number of electron 674.0000013 magnetization 0.0123697
augmentation part 200.0990403 magnetization 0.0070056
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.330484 electrons x Angstroem
Tr[quadrupol] -14404.498044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003195 eV
added-field ion interaction 28.450063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98584E-03 rms(broyden)= 0.98502E-03
rms(prec ) = 0.10386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
10.5881 4.6836 2.7257 2.0473 2.0473 2.2905 1.3966 1.3966 1.2686 1.2686
1.2221 1.1092 0.8659 0.8659 0.8732 0.6193 0.6193 0.7528 0.6336 0.4950
0.4245 0.3852 0.3679 0.1475 0.1608 0.1655 0.1703 0.1865 0.2053 0.2053
0.3386 0.3268 0.3132 0.2976 0.2976 0.2930 0.2719 0.2499 0.2432 0.2432
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.09913862
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403057.98042327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51536854
PAW double counting = 61152.43891870 -59531.12827083
entropy T*S EENTRO = -0.00027238
eigenvalues EBANDS = -2676.73879132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09639586 eV
energy without entropy = -413.09612348 energy(sigma->0) = -413.09630506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4567
total energy-change (2. order) :-0.2306823E-03 (-0.2808921E-06)
number of electron 674.0000013 magnetization 0.0089159
augmentation part 200.0990764 magnetization 0.0053959
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.329729 electrons x Angstroem
Tr[quadrupol] -14404.455587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003181 eV
added-field ion interaction 27.401322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59661E-03 rms(broyden)= 0.59534E-03
rms(prec ) = 0.64302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
10.8277 4.6809 3.0902 2.3241 2.0774 2.0774 1.4123 1.4123 1.3487 1.3487
1.2103 1.1047 0.8438 0.8438 0.8987 0.6382 0.6382 0.7560 0.6325 0.5115
0.4605 0.4071 0.1465 0.3738 0.3668 0.1608 0.1655 0.1702 0.1851 0.2045
0.2045 0.3346 0.3251 0.3060 0.2938 0.2938 0.2828 0.2708 0.2498 0.2427
0.2427 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.05041195
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.17596561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51547146
PAW double counting = 61152.29082473 -59530.98047912
entropy T*S EENTRO = -0.00027127
eigenvalues EBANDS = -2675.49455478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09662654 eV
energy without entropy = -413.09635526 energy(sigma->0) = -413.09653611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4828
total energy-change (2. order) :-0.1097701E-03 (-0.2615473E-06)
number of electron 674.0000013 magnetization 0.0066245
augmentation part 200.0990791 magnetization 0.0037673
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.329089 electrons x Angstroem
Tr[quadrupol] -14404.411757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003168 eV
added-field ion interaction 26.366194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42887E-03 rms(broyden)= 0.42710E-03
rms(prec ) = 0.45641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
10.8917 4.6963 3.2183 2.1394 2.1394 2.3125 1.4201 1.4201 1.4039 1.4039
1.2304 1.1097 0.8878 0.8878 0.8961 0.6251 0.6251 0.7423 0.7423 0.6155
0.4922 0.4642 0.3923 0.3659 0.1447 0.1610 0.1656 0.1703 0.1966 0.1966
0.1881 0.3390 0.3274 0.3070 0.2962 0.2962 0.2949 0.2732 0.2566 0.2394
0.2436 0.2460 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.01529623
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.33504623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51556521
PAW double counting = 61152.24248535 -59530.93246362
entropy T*S EENTRO = -0.00026934
eigenvalues EBANDS = -2674.30024000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09673631 eV
energy without entropy = -413.09646697 energy(sigma->0) = -413.09664653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4721
total energy-change (2. order) :-0.3445800E-04 (-0.1684278E-06)
number of electron 674.0000013 magnetization 0.0021983
augmentation part 200.0991292 magnetization 0.0000677
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.329658 electrons x Angstroem
Tr[quadrupol] -14403.719914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003179 eV
added-field ion interaction 12.641793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97280E-03 rms(broyden)= 0.97198E-03
rms(prec ) = 0.13702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
10.9837 5.0500 3.6613 2.3363 2.1098 2.1098 1.4101 1.4101 1.4427 1.4427
1.1168 1.1168 0.9092 0.9092 0.9379 0.9379 0.7670 0.6002 0.6002 0.6245
0.0724 0.4688 0.4688 0.4722 0.3889 0.3688 0.1627 0.1662 0.1704 0.1734
0.1902 0.3376 0.2297 0.2297 0.3240 0.3072 0.2970 0.2970 0.2821 0.2724
0.2509 0.2426 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.29088459
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.45664195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51570424
PAW double counting = 61152.26206676 -59530.95247293
entropy T*S EENTRO = -0.00026669
eigenvalues EBANDS = -2660.45398090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09677077 eV
energy without entropy = -413.09650408 energy(sigma->0) = -413.09668187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3293
total energy-change (2. order) :-0.1186936E-04 (-0.5605234E-07)
number of electron 674.0000013 magnetization 0.0004351
augmentation part 200.0991421 magnetization -0.0005892
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.329481 electrons x Angstroem
Tr[quadrupol] -14403.373813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003176 eV
added-field ion interaction 5.753717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57703E-03 rms(broyden)= 0.57572E-03
rms(prec ) = 0.82619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
10.0963 3.9859 3.9859 2.7695 2.2956 1.4740 1.4740 1.0596 1.0596 1.1890
1.1890 1.1207 0.8904 0.8631 0.7585 0.6700 0.6028 0.0846 0.4200 0.4200
0.4785 0.4785 0.4139 0.3938 0.1662 0.1700 0.1755 0.1960 0.3494 0.3218
0.3042 0.3042 0.3001 0.2279 0.2801 0.2666 0.2355 0.2494 0.2449 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.40281207
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.49876551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51570752
PAW double counting = 61152.27296001 -59530.96357110
entropy T*S EENTRO = -0.00026462
eigenvalues EBANDS = -2653.52359710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09678264 eV
energy without entropy = -413.09651801 energy(sigma->0) = -413.09669443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3250
total energy-change (2. order) : 0.1279907E-04 (-0.4568224E-07)
number of electron 674.0000013 magnetization 0.0041155
augmentation part 200.0990973 magnetization 0.0034127
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.328910 electrons x Angstroem
Tr[quadrupol] -14403.177101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003165 eV
added-field ion interaction 1.818389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23316E-03 rms(broyden)= 0.22979E-03
rms(prec ) = 0.29892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
10.2057 4.5083 3.6701 2.9208 2.1099 2.1099 1.4748 1.0823 1.0823 1.2294
1.2294 1.1175 0.9069 0.8626 0.6986 0.6986 0.6695 0.0699 0.5466 0.4936
0.4058 0.4058 0.4480 0.4129 0.3682 0.3496 0.1662 0.1700 0.1755 0.1941
0.1964 0.3221 0.3095 0.2959 0.2799 0.2761 0.2609 0.2392 0.2460 0.2460
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46749487
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.54183273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51572787
PAW double counting = 61152.27851035 -59530.96923916
entropy T*S EENTRO = -0.00026716
eigenvalues EBANDS = -2649.54509998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09676984 eV
energy without entropy = -413.09650268 energy(sigma->0) = -413.09668078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2633
total energy-change (2. order) :-0.1948593E-04 (-0.2122875E-07)
number of electron 674.0000013 magnetization 0.0035803
augmentation part 200.0990512 magnetization 0.0021221
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.328515 electrons x Angstroem
Tr[quadrupol] -14403.130460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003157 eV
added-field ion interaction 0.836045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39119E-03 rms(broyden)= 0.38924E-03
rms(prec ) = 0.53774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
10.2171 4.4862 3.9463 2.8716 2.2043 2.1349 1.0924 1.0924 1.4584 1.2659
1.2659 1.1199 0.9385 0.8656 0.7441 0.7441 0.6755 0.5457 0.4676 0.4676
0.0638 0.4650 0.4498 0.4107 0.3666 0.3666 0.3554 0.1662 0.1700 0.1757
0.1925 0.1950 0.3192 0.3063 0.2891 0.2822 0.2278 0.2710 0.2537 0.2437
0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48515867
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.60446978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51586821
PAW double counting = 61152.30894396 -59530.99977341
entropy T*S EENTRO = -0.00026696
eigenvalues EBANDS = -2648.50018611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09678932 eV
energy without entropy = -413.09652237 energy(sigma->0) = -413.09670034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2699
total energy-change (2. order) :-0.1789789E-04 (-0.2509850E-07)
number of electron 674.0000013 magnetization 0.0033233
augmentation part 200.0990454 magnetization 0.0021216
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.328155 electrons x Angstroem
Tr[quadrupol] -14403.134162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003150 eV
added-field ion interaction 0.835129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41477E-03 rms(broyden)= 0.41295E-03
rms(prec ) = 0.58331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
10.2083 4.4902 4.2990 2.8553 2.3493 2.3493 1.3924 1.3082 1.3082 1.0433
1.0433 1.2005 1.0109 0.8811 0.8562 0.8562 0.6836 0.6836 0.5696 0.0629
0.5084 0.4570 0.4090 0.3777 0.3777 0.3807 0.1661 0.1694 0.1749 0.1837
0.1951 0.3599 0.3208 0.3010 0.3010 0.3069 0.2856 0.2661 0.2661 0.2525
0.2423 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48424929
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.66549004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51594427
PAW double counting = 61152.29576330 -59530.98660815
entropy T*S EENTRO = -0.00026727
eigenvalues EBANDS = -2648.43833472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09680722 eV
energy without entropy = -413.09653995 energy(sigma->0) = -413.09671813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2677
total energy-change (2. order) :-0.2237973E-04 (-0.2684281E-07)
number of electron 674.0000013 magnetization -0.0011049
augmentation part 200.0990458 magnetization -0.0021187
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.327793 electrons x Angstroem
Tr[quadrupol] -14403.138723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003143 eV
added-field ion interaction 0.834208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30152E-03 rms(broyden)= 0.29902E-03
rms(prec ) = 0.41437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
10.1865 5.6112 4.5143 2.6080 2.6080 2.2915 1.5676 1.0662 1.0662 1.3633
1.2650 1.2650 1.0626 0.9844 0.8002 0.8002 0.7823 0.7057 0.0647 0.5508
0.4880 0.4880 0.4166 0.4166 0.3954 0.3613 0.3613 0.1661 0.1695 0.1750
0.1814 0.1951 0.3583 0.3371 0.3208 0.3073 0.2316 0.2892 0.2811 0.2688
0.2541 0.2541 0.2433 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48333513
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.74073819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51608485
PAW double counting = 61152.28510563 -59530.97593314
entropy T*S EENTRO = -0.00026604
eigenvalues EBANDS = -2648.36235394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09682960 eV
energy without entropy = -413.09656356 energy(sigma->0) = -413.09674092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) :-0.1104658E-04 (-0.4424838E-07)
number of electron 674.0000013 magnetization 0.0000771
augmentation part 200.0990746 magnetization 0.0001630
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.327360 electrons x Angstroem
Tr[quadrupol] -14403.192788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003135 eV
added-field ion interaction 1.809822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26033E-03 rms(broyden)= 0.25742E-03
rms(prec ) = 0.36875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
9.3486 4.8686 2.6290 2.3812 2.3812 1.6811 1.6811 1.3542 1.2007 1.2007
1.0030 0.9582 0.9582 0.7769 0.7703 0.6597 0.6597 0.6714 0.0766 0.5293
0.5053 0.4283 0.4283 0.3839 0.1660 0.1717 0.1745 0.1884 0.3528 0.3340
0.3193 0.2926 0.2926 0.2814 0.2814 0.2532 0.2532 0.2383 0.2404 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45895789
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.79913849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51611429
PAW double counting = 61152.25461544 -59530.94542489
entropy T*S EENTRO = -0.00026557
eigenvalues EBANDS = -2649.27963542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09684065 eV
energy without entropy = -413.09657507 energy(sigma->0) = -413.09675212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2414
total energy-change (2. order) :-0.1723370E-04 (-0.1285255E-07)
number of electron 674.0000013 magnetization 0.0001251
augmentation part 200.0990585 magnetization -0.0000035
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.327154 electrons x Angstroem
Tr[quadrupol] -14403.244127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003131 eV
added-field ion interaction 2.784778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19349E-03 rms(broyden)= 0.18956E-03
rms(prec ) = 0.28021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
9.3416 5.1898 2.9050 2.4099 2.4099 1.8799 1.6319 1.3762 1.1674 1.1674
1.0977 1.0977 0.9630 0.7893 0.7893 0.6894 0.6894 0.6742 0.6385 0.0740
0.5275 0.4406 0.4406 0.4026 0.1659 0.1737 0.1746 0.1842 0.3610 0.3347
0.3193 0.3193 0.2296 0.2928 0.2928 0.2814 0.2814 0.2405 0.2543 0.2476
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43391750
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.83270184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51618903
PAW double counting = 61152.27204527 -59530.96278507
entropy T*S EENTRO = -0.00026539
eigenvalues EBANDS = -2650.22119349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09685788 eV
energy without entropy = -413.09659249 energy(sigma->0) = -413.09676942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2501
total energy-change (2. order) :-0.1518273E-04 (-0.1410248E-07)
number of electron 674.0000013 magnetization 0.0003148
augmentation part 200.0990670 magnetization 0.0002175
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.327014 electrons x Angstroem
Tr[quadrupol] -14403.295294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003128 eV
added-field ion interaction 3.759275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10087E-03 rms(broyden)= 0.93106E-04
rms(prec ) = 0.12541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
9.3404 5.5704 3.1768 2.3799 2.3799 1.9887 1.6026 1.3853 1.2497 1.1841
1.1841 1.0297 0.9245 0.8309 0.8173 0.7599 0.6592 0.6592 0.6755 0.5304
0.0719 0.4424 0.4424 0.4099 0.3689 0.1659 0.1738 0.1748 0.1889 0.1977
0.3401 0.3378 0.3192 0.2959 0.2866 0.2866 0.2771 0.2704 0.2582 0.2405
0.2474 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40841730
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.85615365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51620816
PAW double counting = 61152.27053219 -59530.96121825
entropy T*S EENTRO = -0.00026543
eigenvalues EBANDS = -2651.17232949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09687306 eV
energy without entropy = -413.09660763 energy(sigma->0) = -413.09678459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2363
total energy-change (2. order) :-0.1015395E-04 (-0.9739375E-08)
number of electron 674.0000013 magnetization 0.0002880
augmentation part 200.0990758 magnetization 0.0001732
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.326942 electrons x Angstroem
Tr[quadrupol] -14403.345738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003127 eV
added-field ion interaction 4.733912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61266E-04 rms(broyden)= 0.47408E-04
rms(prec ) = 0.52478E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
9.3796 5.9367 3.4260 2.4324 2.2854 2.0538 1.5248 1.4147 1.4147 1.2078
1.2078 1.0234 0.8989 0.8989 0.7998 0.7547 0.6884 0.6884 0.6858 0.6011
0.0654 0.4934 0.4439 0.4439 0.3956 0.1661 0.1730 0.1730 0.1755 0.1943
0.3562 0.3362 0.2252 0.3178 0.3035 0.2935 0.2935 0.2833 0.2833 0.2586
0.2460 0.2511 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.38305552
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.86886588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51621868
PAW double counting = 61152.26728973 -59530.95793517
entropy T*S EENTRO = -0.00026547
eigenvalues EBANDS = -2652.13431672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09688322 eV
energy without entropy = -413.09661775 energy(sigma->0) = -413.09679473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2198
total energy-change (2. order) :-0.5457572E-05 (-0.5821492E-08)
number of electron 674.0000013 magnetization 0.0002880
augmentation part 200.0990758 magnetization 0.0001732
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.326883 electrons x Angstroem
Tr[quadrupol] -14403.395669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003126 eV
added-field ion interaction 5.708358 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.35750244
Ewald energy TEWEN = 353262.74730278
-Hartree energ DENC = -403058.87327789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51620206
PAW double counting = 61152.26732935 -59530.95794731
entropy T*S EENTRO = -0.00026546
eigenvalues EBANDS = -2653.10436796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09688867 eV
energy without entropy = -413.09662321 energy(sigma->0) = -413.09680019
--------------------------------------------------------------------------------------------------------
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 -74.0828 2 -74.0784 3 -74.0846 4 -74.0759 5 -74.0779
6 -74.0673 7 -74.0794 8 -74.0763 9 -74.0747 10 -74.0786
11 -74.0837 12 -74.0803 13 -74.0742 14 -74.0792 15 -74.0786
16 -74.0721 17 -74.5995 18 -74.5889 19 -74.5936 20 -74.5788
21 -74.5899 22 -74.5824 23 -74.5832 24 -74.5888 25 -74.5909
26 -74.5887 27 -74.5794 28 -74.5809 29 -74.6056 30 -74.6039
31 -74.5792 32 -74.6007 33 -74.5741 34 -74.5487 35 -74.6139
36 -74.5810 37 -74.5682 38 -74.5775 39 -74.5787 40 -74.5810
41 -74.5705 42 -74.5688 43 -74.5652 44 -74.5717 45 -74.5647
46 -74.5813 47 -74.5910 48 -74.5690 49 -74.0788 50 -74.0437
51 -74.1512 52 -74.0592 53 -74.0339 54 -74.0597 55 -74.0428
56 -74.0756 57 -74.0476 58 -74.0454 59 -74.0587 60 -74.0717
61 -74.0730 62 -74.0584 63 -74.0730 64 -74.0733 65 -39.1536
66 -40.2637 67 -39.8499 68 -40.3468 69 -77.8815 70 -76.7072
71 -75.3023 72 -75.6288 73 -94.3843
E-fermi : -0.4058 XC(G=0): -5.1472 alpha+bet : -5.3753
Fermi energy: -0.4058477409
spin component 1
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band No. band energies occupation
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Fermi energy: -0.4058477409
spin component 2
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band No. band energies occupation
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band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.79979
E6 (eV) : -19.9932
E8 (eV) : -17.8066
% 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 388943.21569387970.64441************ -454.52568 14.52671 165.61091
Hartree399025.47004398269.76218************ -279.03832 6.71458 160.87782
E(xc) -2989.32769 -2990.19303 -3008.51896 -0.74230 0.02087 -0.08238
Local ************************805712.30886 714.10527 -11.93428 -325.73391
n-local 309.80243 311.69293 247.37885 -0.15309 1.32530 -0.70549
augment 3335.15490 3336.22437 3450.01088 0.97037 -1.38257 0.07424
Kinetic 9848.76238 9853.19423 10165.80586 22.97253 -10.57100 1.86799
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73798 -39.59815 -26.75536 -0.01204 0.02729 -0.04008
-------------------------------------------------------------------------------------
Total -71.49302 -70.76715 6.11983 3.57674 -1.27309 1.86911
in kB -37.03746 -36.66142 3.17042 1.85295 -0.65953 0.96830
external pressure = -23.51 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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0.708E+01 0.618E+01 -.263E+04 -.711E+01 -.619E+01 0.263E+04 0.297E-01 0.256E-01 0.990E+00 -.305E-03 0.118E-03 0.223E-03
0.179E+02 0.251E+02 -.262E+04 -.180E+02 -.253E+02 0.262E+04 0.104E+00 0.227E+00 0.110E+01 0.329E-03 -.316E-04 0.136E-03
0.110E+02 0.147E+02 -.261E+04 -.112E+02 -.147E+02 0.260E+04 0.230E+00 0.115E-01 0.114E+01 -.997E-04 0.179E-03 0.200E-03
-.212E+02 0.191E+02 -.262E+04 0.212E+02 -.192E+02 0.262E+04 -.211E-01 0.149E-01 0.102E+01 -.699E-04 0.192E-03 0.226E-03
-.758E+02 0.199E+02 -.254E+04 0.759E+02 -.200E+02 0.254E+04 -.125E+00 0.263E-02 0.865E+00 -.389E-03 0.370E-03 0.316E-04
-.111E+02 -.176E+02 -.263E+04 0.111E+02 0.176E+02 0.263E+04 -.207E-02 0.591E-01 0.100E+01 0.536E-04 -.141E-03 0.471E-04
-.524E+02 -.804E+02 -.252E+04 0.524E+02 0.803E+02 0.252E+04 -.725E-01 0.120E+00 0.414E-01 -.187E-04 -.312E-03 -.266E-05
-.616E+01 -.506E+02 -.261E+04 0.623E+01 0.506E+02 0.261E+04 -.807E-01 -.218E-01 0.991E+00 0.265E-03 -.374E-03 0.172E-03
-.268E+02 -.283E+02 -.261E+04 0.268E+02 0.283E+02 0.261E+04 0.292E-01 0.109E-02 0.101E+01 -.370E-03 -.531E-04 0.681E-04
-.236E+02 0.608E+02 -.275E+03 0.231E+02 -.589E+02 0.275E+03 -.812E+00 0.173E+01 0.289E+00 -.141E-04 0.298E-04 -.562E-04
-.455E+02 -.638E+02 -.257E+03 0.481E+02 0.672E+02 0.254E+03 -.273E+01 -.407E+01 0.349E+01 -.107E-04 -.165E-04 -.622E-04
-.352E+02 0.262E+02 -.313E+03 0.423E+02 -.283E+02 0.315E+03 -.720E+01 0.201E+01 -.228E+01 0.203E-04 0.359E-05 -.628E-04
0.250E+02 -.918E+02 -.325E+03 -.257E+02 0.100E+03 0.327E+03 0.280E+00 -.799E+01 -.211E+01 0.286E-04 -.222E-04 -.641E-04
-.248E+02 -.147E+02 -.162E+04 0.525E+01 0.713E+01 0.162E+04 0.206E+02 0.416E+01 -.801E+01 0.177E-04 0.735E-06 -.349E-03
0.175E+03 0.283E+02 -.184E+04 -.206E+03 -.549E+02 0.182E+04 0.314E+02 0.262E+02 0.120E+02 0.188E-03 -.602E-05 -.367E-03
-.300E+03 0.917E+02 -.160E+04 0.333E+03 -.101E+03 0.159E+04 -.347E+02 0.113E+02 0.555E+01 -.152E-03 0.594E-04 -.273E-03
0.187E+03 -.193E+03 -.164E+04 -.216E+03 0.216E+03 0.164E+04 0.317E+02 -.237E+02 -.318E+01 0.836E-04 -.104E-03 -.273E-03
-.289E+01 0.126E+03 -.170E+04 -.319E+01 -.140E+03 0.171E+04 0.662E+01 0.130E+02 -.110E+02 -.143E-04 0.194E-04 -.275E-03
-----------------------------------------------------------------------------------------------
-.453E+02 -.233E+02 0.346E+01 -.853E-13 0.341E-12 -.161E-10 0.453E+02 0.233E+02 -.348E+01 0.126E-03 -.316E-04 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02553 6.37463 0.02880 -0.006233 0.008408 -0.123427
9.63963 8.77454 0.02803 -0.001749 -0.003665 -0.139885
8.25415 6.37443 0.02922 0.003341 0.006328 -0.113919
6.86833 8.77515 0.02762 0.001717 0.005801 -0.137052
12.41126 3.97358 0.02895 -0.000235 -0.004702 -0.113376
11.02553 1.57356 0.02802 0.000725 0.002503 -0.126021
9.63991 3.97390 0.02793 0.000082 0.002240 -0.135663
2.71011 1.57350 0.02863 -0.004405 0.009428 -0.119957
15.18323 8.77523 0.02887 -0.001004 0.007662 -0.117073
13.79715 6.37467 0.02878 -0.005800 0.006804 -0.119366
12.41134 8.77471 0.02840 -0.004505 0.001657 -0.129089
5.48220 6.37449 0.02906 0.002385 0.004540 -0.111946
8.25424 1.57321 0.02828 0.002246 -0.002824 -0.126905
6.86841 3.97386 0.02914 0.003400 0.000752 -0.109737
5.48239 1.57339 0.02902 -0.000434 -0.001222 -0.114051
4.09633 3.97387 0.02846 -0.001655 -0.000319 -0.123980
12.41136 7.17350 2.30716 -0.003821 -0.014925 0.074193
11.02601 4.77379 2.30665 0.010019 -0.008785 0.064099
9.63991 7.17415 2.30847 0.000216 -0.003861 0.098005
13.79951 4.77361 2.30989 0.025609 -0.013844 0.110461
11.02500 9.57420 2.30706 -0.010805 -0.009095 0.070331
4.09674 2.37504 2.30929 0.008370 0.018167 0.113105
8.25461 9.57462 2.30605 0.008895 0.008200 0.045939
12.41436 2.37505 2.30982 0.054505 0.021229 0.124583
8.25312 4.77440 2.30764 -0.012715 0.005109 0.083544
6.86782 7.17370 2.30805 0.000741 -0.012636 0.089067
5.48092 4.77367 2.31046 -0.013078 -0.007174 0.106073
15.18349 7.17177 2.30838 0.003424 -0.034867 0.081328
9.64006 2.37321 2.30688 0.008485 -0.006887 0.075356
13.79746 9.57450 2.30741 0.000297 -0.003467 0.083254
6.86600 2.37437 2.30844 -0.031560 0.009231 0.087742
16.56933 9.57331 2.30748 0.009006 -0.020814 0.080244
5.47908 3.17017 4.57118 0.011980 -0.000902 0.033138
4.09892 5.56657 4.57250 -0.014348 0.025504 -0.053615
2.71988 3.17168 4.57672 0.043831 0.004480 0.128061
12.41013 5.56640 4.55828 -0.010696 -0.006388 0.052101
6.87174 0.76898 4.55763 0.003564 0.007638 0.085519
11.02642 7.96765 4.55918 0.000436 0.006081 0.055268
4.09600 0.76526 4.55817 0.007647 -0.001440 0.061054
13.79872 7.96969 4.55555 0.002322 0.015679 0.049925
9.63926 5.56466 4.56139 -0.000789 -0.008603 0.073228
8.25680 3.16618 4.55484 0.002129 -0.017732 0.073832
6.86833 5.56885 4.56729 0.028573 -0.026230 0.009411
11.02659 3.16551 4.55773 -0.000814 0.008318 0.072057
8.25305 7.96865 4.55875 0.000345 0.006242 0.053590
1.32237 0.76841 4.55531 0.006865 0.002489 0.069591
5.48092 7.96777 4.56110 0.006499 0.022539 0.034215
9.64041 0.76903 4.56145 -0.014467 0.004224 0.079737
6.89083 3.94939 6.85094 -0.038102 -0.017280 -0.116809
5.48560 1.54273 6.85508 -0.015660 0.038873 0.022361
4.08869 3.95494 6.88797 0.009588 0.164154 -0.046664
8.25736 1.55778 6.87605 0.007735 0.035273 0.115792
5.49081 6.38172 6.85526 0.084388 0.065546 -0.268518
15.17956 8.76810 6.85904 0.014575 -0.012948 0.021969
13.77953 6.37258 6.84798 -0.001996 0.026873 -0.100090
12.41015 8.76043 6.86059 0.005242 0.017809 -0.016178
2.70499 1.54578 6.85674 0.012692 0.017410 0.024459
12.39843 3.95972 6.85891 0.008275 0.008356 0.013461
11.02648 1.55875 6.86307 -0.006873 0.002931 -0.026496
9.64617 3.95851 6.87260 -0.003926 0.001290 0.040857
9.64079 8.75602 6.86183 -0.006690 -0.000280 -0.017393
8.26606 6.36341 6.87261 -0.038119 -0.030140 0.144225
6.87290 8.76373 6.85954 -0.005087 -0.011661 -0.000266
11.02367 6.36079 6.86423 -0.017184 -0.006066 -0.020395
7.92213 3.39532 9.35444 -1.312908 3.548165 -0.048586
7.82902 5.32785 9.09397 -0.143746 -0.629527 0.742552
5.48779 4.60225 9.42273 -0.083506 -0.145336 -0.163327
4.55263 5.78704 9.37693 -0.409570 0.208116 -0.083731
7.33723 4.62131 9.69118 0.934576 -3.385744 -4.620164
4.56957 4.84120 9.13657 0.198008 -0.321023 0.550727
8.94193 3.92348 11.17868 -2.088955 1.600827 1.663048
6.30573 5.31449 11.54974 2.253055 -0.184319 1.072070
7.42692 4.26594 11.46760 0.525646 -1.002168 0.814109
-----------------------------------------------------------------------------------
total drift: 0.000535 -0.000325 -0.002733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -450.8966765758 eV
energy without entropy= -450.8964111120 energy(sigma->0) = -450.89658809
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.202 7.794
4 0.376 0.216 7.203 7.795
5 0.376 0.216 7.203 7.795
6 0.376 0.215 7.204 7.796
7 0.376 0.216 7.203 7.795
8 0.376 0.216 7.203 7.795
9 0.376 0.216 7.204 7.795
10 0.376 0.216 7.203 7.795
11 0.376 0.216 7.203 7.795
12 0.376 0.216 7.203 7.794
13 0.376 0.216 7.204 7.795
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.376 0.216 7.203 7.795
17 0.367 0.276 7.197 7.840
18 0.367 0.276 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.275 7.199 7.840
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.199 7.840
23 0.366 0.276 7.199 7.841
24 0.366 0.275 7.198 7.840
25 0.366 0.275 7.198 7.840
26 0.367 0.275 7.199 7.840
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.199 7.841
29 0.367 0.276 7.196 7.839
30 0.367 0.276 7.197 7.839
31 0.366 0.275 7.199 7.841
32 0.367 0.276 7.197 7.839
33 0.365 0.274 7.196 7.834
34 0.365 0.272 7.200 7.837
35 0.366 0.275 7.190 7.830
36 0.366 0.274 7.197 7.837
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.198 7.837
41 0.365 0.272 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.273 7.199 7.837
44 0.366 0.273 7.198 7.837
45 0.366 0.272 7.200 7.838
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.195 7.836
48 0.366 0.273 7.199 7.838
49 0.371 0.217 7.219 7.807
50 0.375 0.213 7.206 7.794
51 0.352 0.216 7.197 7.765
52 0.374 0.216 7.202 7.792
53 0.368 0.212 7.222 7.803
54 0.375 0.215 7.203 7.793
55 0.375 0.213 7.212 7.800
56 0.376 0.216 7.200 7.792
57 0.375 0.213 7.204 7.792
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.202 7.791
60 0.374 0.217 7.203 7.794
61 0.376 0.215 7.201 7.792
62 0.380 0.220 7.207 7.807
63 0.376 0.215 7.201 7.792
64 0.376 0.215 7.201 7.792
65 0.700 0.192 0.089 0.981
66 1.049 0.553 0.288 1.890
67 1.151 0.665 0.347 2.163
68 1.171 0.632 0.355 2.159
69 0.154 0.623 0.000 0.777
70 0.147 0.639 0.000 0.787
71 0.156 0.613 0.000 0.770
72 0.156 0.617 0.000 0.773
73 0.535 0.640 0.097 1.272
--------------------------------------------------
tot 28.92 20.85 462.04 511.81
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): 6372.097
User time (sec): 5374.943
System time (sec): 997.154
Elapsed time (sec): 6387.499
Maximum memory used (kb): 214412.
Average memory used (kb): N/A
Minor page faults: 232371
Major page faults: 10
Voluntary context switches: 3456