./iterations/neb0_image02_iter4_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 17:17:13
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.663 0.664 0.001- 11 2.77 3 2.77 2 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.413 0.914 0.001- 4 2.77 3 2.77 1 2.77 11 2.77 8 2.77 15 2.77 23 2.77 21 2.77
19 2.77
3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.77 19 2.77
26 2.77
4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.77
26 2.77
5 0.913 0.414 0.001- 6 2.77 7 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.913 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.77 32 2.77
24 2.77
7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.77 29 2.77
25 2.77
8 0.163 0.164 0.001- 4 2.77 6 2.77 5 2.77 2 2.77 16 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.77 30 2.77
28 2.77
10 0.913 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.77 28 2.77
20 2.77
11 0.663 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 30 2.77 21 2.77
17 2.77
12 0.163 0.664 0.001- 16 2.77 10 2.77 3 2.77 9 2.77 14 2.77 4 2.77 26 2.77 28 2.77
27 2.77
13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.77 30 2.77
31 2.77
14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77
27 2.77
15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 21 2.77 31 2.77
22 2.77
16 0.163 0.414 0.001- 12 2.77 15 2.77 5 2.77 8 2.77 14 2.77 10 2.77 22 2.77 20 2.77
27 2.77
17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 20 2.77 21 2.77
30 2.77 1 2.77 10 2.77 11 2.77
18 0.746 0.497 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77
20 2.77 5 2.77 1 2.77 7 2.77
19 0.496 0.747 0.079- 38 2.76 45 2.76 21 2.77 17 2.77 23 2.77 18 2.77 25 2.77 26 2.77
41 2.77 3 2.77 1 2.77 2 2.77
20 0.996 0.497 0.079- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.77
10 2.77 5 2.77 35 2.78 34 2.78
21 0.496 0.997 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.77 15 2.77 11 2.77
22 0.246 0.247 0.079- 39 2.77 27 2.77 24 2.77 20 2.77 31 2.77 23 2.77 21 2.77 35 2.77
16 2.77 15 2.77 8 2.77 33 2.77
23 0.246 0.997 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77
22 2.77 2 2.77 8 2.77 4 2.77
24 0.996 0.247 0.079- 44 2.76 46 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
5 2.77 8 2.77 6 2.77 35 2.78
25 0.496 0.497 0.079- 41 2.76 42 2.77 26 2.77 31 2.77 19 2.77 27 2.77 29 2.77 18 2.77
43 2.77 14 2.77 3 2.77 7 2.77
26 0.246 0.747 0.079- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
12 2.77 3 2.77 4 2.77 43 2.78
27 0.246 0.497 0.079- 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 43 2.77 16 2.77
12 2.77 14 2.77 34 2.78 33 2.78
28 0.996 0.747 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
12 2.77 10 2.77 9 2.77 34 2.79
29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 25 2.77 32 2.77 31 2.77
24 2.77 13 2.77 6 2.77 7 2.77
30 0.746 0.997 0.079- 37 2.76 40 2.77 48 2.77 32 2.77 29 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.77 11 2.77 13 2.77
31 0.496 0.247 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 0.996 0.997 0.079- 46 2.76 48 2.77 26 2.77 47 2.77 30 2.77 23 2.77 29 2.77 28 2.77
24 2.77 9 2.77 4 2.77 6 2.77
33 0.329 0.330 0.157- 35 2.76 34 2.76 43 2.77 39 2.77 22 2.77 37 2.78 42 2.78 31 2.78
27 2.78 49 2.79 50 2.80 51 2.81
34 0.080 0.580 0.158- 33 2.76 35 2.76 43 2.77 47 2.77 40 2.78 36 2.78 27 2.78 20 2.78
28 2.79 55 2.79 53 2.80 51 2.82
35 0.080 0.330 0.157- 33 2.76 34 2.76 36 2.77 39 2.77 22 2.77 44 2.78 46 2.78 20 2.78
24 2.78 58 2.80 57 2.80 51 2.80
36 0.830 0.580 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 40 2.78
34 2.78 55 2.79 58 2.81 64 2.81
37 0.580 0.080 0.157- 30 2.76 21 2.76 31 2.77 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.580 0.830 0.157- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.330 0.080 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.580 0.580 0.157- 25 2.76 18 2.77 42 2.77 36 2.77 43 2.77 44 2.77 19 2.77 38 2.77
45 2.77 62 2.80 64 2.80 60 2.81
42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 37 2.77 48 2.77 44 2.77 43 2.78
33 2.78 49 2.78 60 2.82 52 2.82
43 0.329 0.580 0.157- 34 2.77 45 2.77 47 2.77 41 2.77 27 2.77 25 2.77 33 2.77 26 2.78
42 2.78 49 2.80 53 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.330 0.830 0.157- 26 2.76 19 2.76 43 2.77 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.77 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.079 0.830 0.157- 28 2.76 26 2.77 40 2.77 43 2.77 34 2.77 32 2.77 48 2.77 45 2.77
46 2.77 53 2.80 54 2.80 63 2.80
48 0.830 0.080 0.157- 32 2.77 30 2.77 46 2.77 44 2.77 42 2.77 37 2.77 29 2.77 40 2.77
47 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.412 0.236- 60 2.76 52 2.76 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80 51 2.80
53 2.80
50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80
33 2.80
51 0.163 0.411 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.80 33 2.81
34 2.82
52 0.664 0.162 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 55 2.79 34 2.80 47 2.80 43 2.80
51 2.80 49 2.80
54 0.912 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 40 2.80
47 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.663 0.912 0.236- 50 2.75 55 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.79 46 2.80 39 2.80
35 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80
36 2.81
59 0.913 0.162 0.236- 58 2.76 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.236- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81
42 2.82
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 2.61 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80
43 2.81 45 2.82
63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.663 0.663 0.236- 62 2.76 55 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.543 0.346 0.323- 69 1.60 66 1.94
66 0.426 0.546 0.316- 69 0.91 65 1.94 67 2.40 62 2.61
67 0.251 0.481 0.324- 70 0.93 68 1.43 66 2.40
68 0.112 0.598 0.323- 70 0.93 67 1.43 53 2.75
69 0.422 0.495 0.340- 66 0.91 65 1.60
70 0.162 0.505 0.314- 68 0.93 67 0.93
71 0.582 0.413 0.383-
72 0.304 0.544 0.395-
73 0.449 0.453 0.392-
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)
0.662596380 0.663923030 0.001204530
0.412596730 0.913917060 0.001200910
0.412601910 0.663919050 0.001206770
0.162598850 0.913927130 0.001197320
0.912598640 0.413911240 0.001204200
0.912597960 0.163917640 0.001199780
0.662601080 0.413918480 0.001199710
0.162593270 0.163916250 0.001201890
0.912594840 0.913928130 0.001204150
0.912593120 0.663924060 0.001204020
0.662597110 0.913917720 0.001202620
0.162596580 0.663920360 0.001205130
0.662606510 0.163912730 0.001201300
0.412604920 0.413917060 0.001205370
0.412603230 0.163916150 0.001205300
0.162598790 0.413917720 0.001202440
0.745938110 0.747233710 0.079193520
0.745936910 0.497246880 0.079189990
0.495937250 0.747243500 0.079200420
0.995964790 0.497246250 0.079209700
0.495929430 0.997239440 0.079193100
0.245923120 0.247273550 0.079204660
0.245943330 0.997245550 0.079187080
0.995956960 0.247275400 0.079207240
0.495918070 0.497251770 0.079196880
0.245931260 0.747237490 0.079198320
0.245913120 0.497242470 0.079213550
0.995956140 0.747202060 0.079201650
0.745934070 0.247243130 0.079191080
0.745934700 0.997243670 0.079193890
0.495895670 0.247263020 0.079202030
0.995942960 0.997223300 0.079195340
0.329161320 0.330219880 0.157344480
0.080018850 0.579677360 0.157502940
0.080023170 0.330338630 0.157373010
0.829537940 0.579793610 0.156837490
0.579830900 0.080099360 0.156783210
0.579706990 0.829847660 0.156863240
0.329628560 0.079737610 0.156829820
0.829633140 0.830069280 0.156741770
0.579683680 0.579660740 0.156917740
0.579855560 0.329847460 0.156727640
0.329417530 0.580220220 0.157160960
0.829837070 0.329680790 0.156789910
0.329520720 0.829910190 0.156866870
0.079302570 0.080076080 0.156713360
0.079483790 0.829863930 0.156924490
0.829638870 0.080106750 0.156906160
0.415743970 0.411548960 0.235713410
0.414690100 0.160563650 0.235918580
0.163231540 0.411363420 0.237218860
0.663856120 0.161986090 0.236397100
0.162776290 0.664311190 0.236326100
0.912440300 0.913382350 0.236054490
0.911168260 0.663648570 0.235839870
0.663227270 0.912442310 0.236160370
0.163548560 0.160949770 0.235967290
0.912077650 0.412428420 0.236057200
0.913419590 0.162399960 0.236261920
0.664104540 0.412315560 0.236433390
0.413654770 0.911994520 0.236191000
0.414428980 0.662798790 0.236515580
0.163605420 0.912913610 0.236093110
0.663150940 0.662518450 0.236284000
0.542705060 0.345901200 0.322770260
0.426367290 0.545722700 0.315675210
0.250616320 0.481008430 0.324051080
0.112459750 0.598004560 0.322671560
0.421772080 0.495227230 0.339547720
0.161535860 0.504992640 0.314288840
0.582409020 0.413253560 0.382788020
0.303770130 0.544196700 0.394970620
0.448587960 0.452682180 0.391878820
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)
0.66259638 0.66392303 0.00120453
0.41259673 0.91391706 0.00120091
0.41260191 0.66391905 0.00120677
0.16259885 0.91392713 0.00119732
0.91259864 0.41391124 0.00120420
0.91259796 0.16391764 0.00119978
0.66260108 0.41391848 0.00119971
0.16259327 0.16391625 0.00120189
0.91259484 0.91392813 0.00120415
0.91259312 0.66392406 0.00120402
0.66259711 0.91391772 0.00120262
0.16259658 0.66392036 0.00120513
0.66260651 0.16391273 0.00120130
0.41260492 0.41391706 0.00120537
0.41260323 0.16391615 0.00120530
0.16259879 0.41391772 0.00120244
0.74593811 0.74723371 0.07919352
0.74593691 0.49724688 0.07918999
0.49593725 0.74724350 0.07920042
0.99596479 0.49724625 0.07920970
0.49592943 0.99723944 0.07919310
0.24592312 0.24727355 0.07920466
0.24594333 0.99724555 0.07918708
0.99595696 0.24727540 0.07920724
0.49591807 0.49725177 0.07919688
0.24593126 0.74723749 0.07919832
0.24591312 0.49724247 0.07921355
0.99595614 0.74720206 0.07920165
0.74593407 0.24724313 0.07919108
0.74593470 0.99724367 0.07919389
0.49589567 0.24726302 0.07920203
0.99594296 0.99722330 0.07919534
0.32916132 0.33021988 0.15734448
0.08001885 0.57967736 0.15750294
0.08002317 0.33033863 0.15737301
0.82953794 0.57979361 0.15683749
0.57983090 0.08009936 0.15678321
0.57970699 0.82984766 0.15686324
0.32962856 0.07973761 0.15682982
0.82963314 0.83006928 0.15674177
0.57968368 0.57966074 0.15691774
0.57985556 0.32984746 0.15672764
0.32941753 0.58022022 0.15716096
0.82983707 0.32968079 0.15678991
0.32952072 0.82991019 0.15686687
0.07930257 0.08007608 0.15671336
0.07948379 0.82986393 0.15692449
0.82963887 0.08010675 0.15690616
0.41574397 0.41154896 0.23571341
0.41469010 0.16056365 0.23591858
0.16323154 0.41136342 0.23721886
0.66385612 0.16198609 0.23639710
0.16277629 0.66431119 0.23632610
0.91244030 0.91338235 0.23605449
0.91116826 0.66364857 0.23583987
0.66322727 0.91244231 0.23616037
0.16354856 0.16094977 0.23596729
0.91207765 0.41242842 0.23605720
0.91341959 0.16239996 0.23626192
0.66410454 0.41231556 0.23643339
0.41365477 0.91199452 0.23619100
0.41442898 0.66279879 0.23651558
0.16360542 0.91291361 0.23609311
0.66315094 0.66251845 0.23628400
0.54270506 0.34590120 0.32277026
0.42636729 0.54572270 0.31567521
0.25061632 0.48100843 0.32405108
0.11245975 0.59800456 0.32267156
0.42177208 0.49522723 0.33954772
0.16153586 0.50499264 0.31428884
0.58240902 0.41325356 0.38278802
0.30377013 0.54419670 0.39497062
0.44858796 0.45268218 0.39187882
position of ions in cartesian coordinates (Angst):
11.02656304 6.37468125 0.03499450
9.64067135 8.77500806 0.03488933
8.25487747 6.37464303 0.03505958
6.86902586 8.77510475 0.03478503
12.41238521 3.97418390 0.03498491
11.02655080 1.57386121 0.03485650
9.64072758 3.97425342 0.03485447
2.71131664 1.57384787 0.03491780
15.18416140 8.77511435 0.03498346
13.79825742 6.37469114 0.03497968
12.41240404 8.77501440 0.03493901
5.48310082 6.37465561 0.03501193
8.25489356 1.57381407 0.03490066
6.86903746 3.97423978 0.03501891
5.48315133 1.57384691 0.03501687
4.09724834 3.97424612 0.03493378
12.41239294 7.17459179 2.30076273
11.02659030 4.77433410 2.30066017
9.64071286 7.17468578 2.30096319
13.79862072 4.77432805 2.30123280
11.02646600 9.57503094 2.30075053
4.09727327 2.37420603 2.30108637
8.25492916 9.57508961 2.30057563
12.41283316 2.37422379 2.30116133
8.25468371 4.77438105 2.30086034
6.86888832 7.17462808 2.30090218
5.48285246 4.77429175 2.30134465
15.18414221 7.17428790 2.30099892
9.64067567 2.37391395 2.30069184
13.79827270 9.57507156 2.30077348
6.86863538 2.37410493 2.30100996
16.56997617 9.57487597 2.30081560
5.47993559 3.17061825 4.57123657
4.10057304 5.56579337 4.57584022
2.71842430 3.17175843 4.57206544
12.41106012 5.56690954 4.55650729
6.87255353 0.76907693 4.55493033
11.02737151 7.96781265 4.55725539
4.09658005 0.76560358 4.55628446
13.79950610 7.96994054 4.55372639
9.64021454 5.56563379 4.55883875
8.25729289 3.16704245 4.55331588
6.86864040 5.57100566 4.56590487
11.02788878 3.16544216 4.55512498
8.25392817 7.96841303 4.55736085
1.32311730 0.76885341 4.55290101
5.48153747 7.96796886 4.55903485
9.64219030 0.76914789 4.55850232
6.89071235 3.95150239 6.84804297
5.48770383 1.54165776 6.85400365
4.09010394 3.94972092 6.89177992
8.25806762 1.55531537 6.86790581
5.48725979 6.37840818 6.86584309
15.17942253 8.76987403 6.85795217
13.78093298 6.37204601 6.85171694
12.41121170 8.76084820 6.86102824
2.70546331 1.54536510 6.85541880
12.39838911 3.95994655 6.85803090
11.02724694 1.55928915 6.86397851
9.64851058 3.95886292 6.86896013
9.64174423 8.75654873 6.86191811
8.26892390 6.36388681 6.87134794
6.87456721 8.76537340 6.85907417
11.02492517 6.36119512 6.86461999
7.93440213 3.32118302 9.37725440
7.75227736 5.23977646 9.17112609
5.44500378 4.61842003 9.41446531
4.56183793 5.74176265 9.37438692
7.42141165 4.75494235 9.86468007
4.59033295 4.84870530 9.13084869
8.74796033 3.96786916 11.12091506
6.38459570 5.22512451 11.47484896
7.48287028 4.34644450 11.38502472
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4661 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4252397E+04 (-0.2540357E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14450.971944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530787
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -404136.74099304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09689010
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00261244
eigenvalues EBANDS = 2462.53011083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4252.39665482 eV
energy without entropy = 4252.39926726 energy(sigma->0) = 4252.39752563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4347132E+04 (-0.3940799E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14450.971944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530787
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -404136.74099304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09689010
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00150227
eigenvalues EBANDS = -1884.60584057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.73518187 eV
energy without entropy = -94.73668414 energy(sigma->0) = -94.73568263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3265454E+03 (-0.3047578E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14450.971944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530787
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -404136.74099304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09689010
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01285806
eigenvalues EBANDS = -2211.16256041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.28054592 eV
energy without entropy = -421.29340398 energy(sigma->0) = -421.28483194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8609625E+01 (-0.8503703E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14450.971944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530787
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -404136.74099304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09689010
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01475721
eigenvalues EBANDS = -2219.77408411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.89017048 eV
energy without entropy = -429.90492769 energy(sigma->0) = -429.89508955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2993440E+00 (-0.2985719E+00)
number of electron 674.0000013 magnetization 69.8756883
augmentation part 188.4976343 magnetization 53.6985454
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14450.971944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10789E+02 rms(broyden)= 0.10789E+02
rms(prec ) = 0.10861E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65530787
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -404136.74099304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09689010
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01499796
eigenvalues EBANDS = -2220.07366890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.18951452 eV
energy without entropy = -430.20451248 energy(sigma->0) = -430.19451384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) : 0.4493778E+02 (-0.1067114E+02)
number of electron 674.0000014 magnetization 67.2823288
augmentation part 200.1100198 magnetization 52.0046950
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.014607 electrons x Angstroem
Tr[quadrupol] -14438.472604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030116 eV
added-field ion interaction 14.727230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78765E+01 rms(broyden)= 0.78755E+01
rms(prec ) = 0.86806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8691
0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.34938487
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403313.75331200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.41483467
PAW double counting = 52707.09189587 -50999.41918097
entropy T*S EENTRO = -0.00795269
eigenvalues EBANDS = -2929.93342876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.25173120 eV
energy without entropy = -385.24377852 energy(sigma->0) = -385.24908031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12427
total energy-change (2. order) :-0.6487577E+03 (-0.7106639E+02)
number of electron 674.0000012 magnetization 65.7207676
augmentation part 178.4973996 magnetization 50.6946206
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -8.572547 electrons x Angstroem
Tr[quadrupol] -14444.325924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.149897 eV
added-field ion interaction -405.781009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17502E+02 rms(broyden)= 0.17502E+02
rms(prec ) = 0.23669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5537
1.0020 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 945.72136530
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -404199.64739339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.57518435
PAW double counting = 56678.90988821 -55000.10673935
entropy T*S EENTRO = -0.00626336
eigenvalues EBANDS = -2232.46154687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1034.00947731 eV
energy without entropy = -1034.00321395 energy(sigma->0) = -1034.00738952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9938
total energy-change (2. order) : 0.5155645E+03 (-0.1194880E+02)
number of electron 674.0000013 magnetization 62.6634675
augmentation part 192.9646860 magnetization 49.7874982
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.326713 electrons x Angstroem
Tr[quadrupol] -14451.917342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003123 eV
added-field ion interaction 14.490171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99809E+01 rms(broyden)= 0.99806E+01
rms(prec ) = 0.11310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6099
1.3655 0.2933 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.13931872
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -404014.01348810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.41871830
PAW double counting = 58945.85019489 -57291.76353705
entropy T*S EENTRO = -0.00643063
eigenvalues EBANDS = -2300.07579904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -518.44499512 eV
energy without entropy = -518.43856448 energy(sigma->0) = -518.44285157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.4129957E+02 (-0.8414714E+01)
number of electron 674.0000014 magnetization 60.2443838
augmentation part 197.9702323 magnetization 47.5144153
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.927476 electrons x Angstroem
Tr[quadrupol] -14429.684031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.108687 eV
added-field ion interaction -62.482765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84378E+01 rms(broyden)= 0.84376E+01
rms(prec ) = 0.12014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
1.6911 0.6634 0.3294 0.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.06081966
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403249.13676941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.08516766
PAW double counting = 62419.13661228 -60798.25610991
entropy T*S EENTRO = 0.00865538
eigenvalues EBANDS = -2919.04982593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.14542248 eV
energy without entropy = -477.15407786 energy(sigma->0) = -477.14830761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) : 0.1051977E+03 (-0.5836151E+01)
number of electron 674.0000014 magnetization 58.7657151
augmentation part 199.2958893 magnetization 43.2164846
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.822302 electrons x Angstroem
Tr[quadrupol] -14475.556875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.233026 eV
added-field ion interaction -116.752212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36361E+01 rms(broyden)= 0.36359E+01
rms(prec ) = 0.44672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6665
1.7642 0.5816 0.5816 0.2852 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1236.66703249
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -404216.70848351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.46322631
PAW double counting = 63202.12898136 -61578.00689445
entropy T*S EENTRO = -0.03238039
eigenvalues EBANDS = -1797.46521255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.94770294 eV
energy without entropy = -371.91532255 energy(sigma->0) = -371.93690948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.8215783E+01 (-0.2139269E+01)
number of electron 674.0000014 magnetization 56.9361575
augmentation part 200.5847105 magnetization 40.4657064
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -2.390307 electrons x Angstroem
Tr[quadrupol] -14475.651082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.167150 eV
added-field ion interaction -120.276792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27475E+01 rms(broyden)= 0.27469E+01
rms(prec ) = 0.28895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
2.0532 0.5832 0.5832 0.4309 0.1201 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1233.20832953
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -404155.61059997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.62699640
PAW double counting = 63638.25065554 -62015.56215174
entropy T*S EENTRO = -0.00837237
eigenvalues EBANDS = -1846.64280483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.73191964 eV
energy without entropy = -363.72354727 energy(sigma->0) = -363.72912885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) :-0.1237641E+00 (-0.5842775E+00)
number of electron 674.0000014 magnetization 55.5828155
augmentation part 201.6932094 magnetization 38.1118863
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -1.008719 electrons x Angstroem
Tr[quadrupol] -14471.013328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029767 eV
added-field ion interaction -59.786143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24978E+01 rms(broyden)= 0.24975E+01
rms(prec ) = 0.31566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6409
2.1195 0.5230 0.5230 0.6153 0.1199 0.2929 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.83636049
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -404013.79376466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.97735630
PAW double counting = 64547.88404379 -62932.54460715
entropy T*S EENTRO = 0.00940078
eigenvalues EBANDS = -2040.23050115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.85568379 eV
energy without entropy = -363.86508457 energy(sigma->0) = -363.85881739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) :-0.2418485E+01 (-0.3494329E+00)
number of electron 674.0000014 magnetization 54.4341550
augmentation part 201.2939007 magnetization 37.7752635
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.578158 electrons x Angstroem
Tr[quadrupol] -14466.469527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009779 eV
added-field ion interaction -23.917080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15259E+01 rms(broyden)= 0.15258E+01
rms(prec ) = 0.17157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
2.0327 0.6412 0.6412 0.6399 0.6399 0.1199 0.2974 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.72541199
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403944.66848170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31415800
PAW double counting = 64755.60835760 -63142.35203164
entropy T*S EENTRO = 0.00077374
eigenvalues EBANDS = -2140.90838426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.27416848 eV
energy without entropy = -366.27494222 energy(sigma->0) = -366.27442639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.2815740E+01 (-0.1614752E+00)
number of electron 674.0000014 magnetization 53.2030230
augmentation part 200.6976404 magnetization 37.0733023
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.350459 electrons x Angstroem
Tr[quadrupol] -14462.289071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003593 eV
added-field ion interaction -11.360773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14351E+01 rms(broyden)= 0.14348E+01
rms(prec ) = 0.15264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6458
2.0772 0.8331 0.8331 0.1199 0.4469 0.4469 0.2689 0.3931 0.3931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.28790480
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403888.62200051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.70620645
PAW double counting = 64486.49520152 -62870.35702642
entropy T*S EENTRO = 0.00237411
eigenvalues EBANDS = -2212.60859615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.08990840 eV
energy without entropy = -369.09228252 energy(sigma->0) = -369.09069977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) :-0.2681787E+01 (-0.1027569E+00)
number of electron 674.0000014 magnetization 51.2252970
augmentation part 200.5679540 magnetization 35.5591800
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.097468 electrons x Angstroem
Tr[quadrupol] -14458.000445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction -2.287196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14842E+01 rms(broyden)= 0.14842E+01
rms(prec ) = 0.16484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
2.0732 0.9854 0.9854 0.6630 0.4780 0.4780 0.1199 0.3516 0.2577 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36479695
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403815.24843153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.89934204
PAW double counting = 64491.09106454 -62874.42658393
entropy T*S EENTRO = -0.00493464
eigenvalues EBANDS = -2296.45297710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.77169587 eV
energy without entropy = -371.76676124 energy(sigma->0) = -371.77005099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10955
total energy-change (2. order) :-0.4407715E+01 (-0.1396553E+00)
number of electron 674.0000014 magnetization 49.6415893
augmentation part 200.4722274 magnetization 35.2573615
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.050066 electrons x Angstroem
Tr[quadrupol] -14452.679118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 2.817990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18267E+01 rms(broyden)= 0.18267E+01
rms(prec ) = 0.22352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
1.8875 1.0532 1.0532 0.8011 0.5370 0.5370 0.4318 0.1199 0.2900 0.2900
0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47018754
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403734.76716648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.77900831
PAW double counting = 64576.45129375 -62959.42487295
entropy T*S EENTRO = -0.02067330
eigenvalues EBANDS = -2384.67321550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.17941084 eV
energy without entropy = -376.15873754 energy(sigma->0) = -376.17251974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.1781332E+01 (-0.8148648E-01)
number of electron 674.0000014 magnetization 47.7545124
augmentation part 200.3502576 magnetization 32.6592779
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.028395 electrons x Angstroem
Tr[quadrupol] -14451.224222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.852417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15908E+01 rms(broyden)= 0.15908E+01
rms(prec ) = 0.20521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6522
1.6422 1.6422 0.9686 0.6035 0.6035 0.5691 0.5691 0.1199 0.3225 0.3225
0.2713 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50466404
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403717.90814751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.60526243
PAW double counting = 64479.53188134 -62860.47654080
entropy T*S EENTRO = -0.01679530
eigenvalues EBANDS = -2403.20709440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.96074239 eV
energy without entropy = -377.94394709 energy(sigma->0) = -377.95514396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11275
total energy-change (2. order) :-0.3462338E+01 (-0.1092631E+00)
number of electron 674.0000014 magnetization 45.0688756
augmentation part 200.2930001 magnetization 29.9188844
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.162066 electrons x Angstroem
Tr[quadrupol] -14450.518426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000768 eV
added-field ion interaction 12.023287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13068E+01 rms(broyden)= 0.13068E+01
rms(prec ) = 0.16825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
1.9215 1.9215 1.0584 0.7081 0.7081 0.4900 0.4900 0.4854 0.1199 0.3567
0.2685 0.2553 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.67478919
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403698.67163942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.93038246
PAW double counting = 64390.14187320 -62769.30297500
entropy T*S EENTRO = -0.00733710
eigenvalues EBANDS = -2435.19420176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42308064 eV
energy without entropy = -381.41574355 energy(sigma->0) = -381.42063495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12141
total energy-change (2. order) :-0.3797949E+01 (-0.2108818E+00)
number of electron 674.0000014 magnetization 43.7808191
augmentation part 200.7255912 magnetization 29.4277881
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.544402 electrons x Angstroem
Tr[quadrupol] -14448.888817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008670 eV
added-field ion interaction 38.763506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11772E+01 rms(broyden)= 0.11764E+01
rms(prec ) = 0.12805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.1474 2.1474 1.0513 0.7852 0.7852 0.5331 0.5331 0.6175 0.1199 0.3012
0.3012 0.2646 0.2207 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.40710638
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403654.69357859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.71823480
PAW double counting = 64373.35754770 -62751.71311044
entropy T*S EENTRO = -0.01246810
eigenvalues EBANDS = -2507.29078920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.22102967 eV
energy without entropy = -385.20856157 energy(sigma->0) = -385.21687364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.8555798E+00 (-0.4417347E-01)
number of electron 674.0000014 magnetization 42.6214285
augmentation part 200.6253751 magnetization 28.6164843
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.658618 electrons x Angstroem
Tr[quadrupol] -14448.501131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012690 eV
added-field ion interaction 44.931088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73039E+00 rms(broyden)= 0.73034E+00
rms(prec ) = 0.74752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
2.1140 2.1140 1.0635 0.8086 0.8086 0.7103 0.5322 0.5322 0.1199 0.3143
0.3143 0.3342 0.2779 0.2245 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.57066915
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403643.68698965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.64671654
PAW double counting = 64262.43460966 -62640.32505813
entropy T*S EENTRO = -0.02117947
eigenvalues EBANDS = -2524.70140533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.07660944 eV
energy without entropy = -386.05542997 energy(sigma->0) = -386.06954962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) :-0.1719540E+01 (-0.1722367E-01)
number of electron 674.0000014 magnetization 40.5051040
augmentation part 200.7343085 magnetization 26.8283508
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.730993 electrons x Angstroem
Tr[quadrupol] -14447.616185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015632 eV
added-field ion interaction 49.868513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87982E+00 rms(broyden)= 0.87977E+00
rms(prec ) = 0.90923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
2.2110 2.2110 0.9288 0.9288 0.8996 0.7308 0.5717 0.5717 0.4671 0.4671
0.1199 0.2991 0.2991 0.2482 0.2006 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.50515142
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403627.23475421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.20416714
PAW double counting = 64254.43730836 -62632.61787752
entropy T*S EENTRO = -0.01626108
eigenvalues EBANDS = -2546.07991123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.79614932 eV
energy without entropy = -387.77988824 energy(sigma->0) = -387.79072896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11422
total energy-change (2. order) :-0.1644757E+01 (-0.3872368E-01)
number of electron 674.0000014 magnetization 36.3318208
augmentation part 200.4923395 magnetization 23.2638061
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.782656 electrons x Angstroem
Tr[quadrupol] -14446.513206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017920 eV
added-field ion interaction 51.057806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55223E+00 rms(broyden)= 0.55195E+00
rms(prec ) = 0.56822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
3.0419 2.0204 1.0768 1.0768 0.7754 0.7754 0.7122 0.5673 0.5673 0.6000
0.1199 0.3139 0.3139 0.2887 0.2440 0.2026 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.69215710
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403615.59446177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.89680610
PAW double counting = 64175.88759945 -62554.07430294
entropy T*S EENTRO = -0.01795539
eigenvalues EBANDS = -2559.23677689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.44090654 eV
energy without entropy = -389.42295114 energy(sigma->0) = -389.43492140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13527
total energy-change (2. order) :-0.3471155E+01 (-0.2391417E+00)
number of electron 674.0000014 magnetization 33.0221857
augmentation part 200.5590073 magnetization 21.0434444
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.852765 electrons x Angstroem
Tr[quadrupol] -14445.439480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021274 eV
added-field ion interaction 50.542834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71587E+00 rms(broyden)= 0.71566E+00
rms(prec ) = 0.73828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
3.2995 2.1894 1.2407 1.2407 0.7762 0.7762 0.7347 0.5548 0.5548 0.5984
0.1199 0.3150 0.3150 0.2769 0.2615 0.2247 0.1946 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.17383011
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403608.53025569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.41766197
PAW double counting = 64086.21062597 -62464.04287561
entropy T*S EENTRO = -0.01712261
eigenvalues EBANDS = -2567.12995345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.91206150 eV
energy without entropy = -392.89493889 energy(sigma->0) = -392.90635397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12741
total energy-change (2. order) :-0.2020016E+01 (-0.9353646E-01)
number of electron 674.0000014 magnetization 30.8116635
augmentation part 200.3261556 magnetization 19.8468384
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.753125 electrons x Angstroem
Tr[quadrupol] -14445.963092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016593 eV
added-field ion interaction 42.390227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52146E+00 rms(broyden)= 0.52138E+00
rms(prec ) = 0.55952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
3.6059 2.2883 1.4330 1.4330 0.8253 0.8253 0.6627 0.6627 0.5583 0.5583
0.1199 0.3612 0.3612 0.3362 0.2835 0.2372 0.2372 0.1867 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.02590508
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403627.46669207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.01208395
PAW double counting = 63915.05220937 -62292.09483922
entropy T*S EENTRO = -0.01083010
eigenvalues EBANDS = -2541.45594221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.93207740 eV
energy without entropy = -394.92124730 energy(sigma->0) = -394.92846736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) :-0.2418787E+01 (-0.5089957E-01)
number of electron 674.0000014 magnetization 29.6507644
augmentation part 200.2006815 magnetization 19.7318559
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.627034 electrons x Angstroem
Tr[quadrupol] -14446.974701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011502 eV
added-field ion interaction 29.680629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53946E+00 rms(broyden)= 0.53940E+00
rms(prec ) = 0.59290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7992
3.8988 2.2272 1.5429 1.5429 0.8608 0.8608 0.5613 0.5613 0.6057 0.6057
0.4280 0.4280 0.1199 0.3100 0.3100 0.2759 0.1867 0.2276 0.2197 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.32139792
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403649.95523496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.06419502
PAW double counting = 63839.33549901 -62216.22403600
entropy T*S EENTRO = -0.01561352
eigenvalues EBANDS = -2506.88309997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.35086471 eV
energy without entropy = -397.33525119 energy(sigma->0) = -397.34566020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10981
total energy-change (2. order) :-0.8984286E+00 (-0.1327148E-01)
number of electron 674.0000014 magnetization 28.1099708
augmentation part 200.1787434 magnetization 18.8868493
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.545855 electrons x Angstroem
Tr[quadrupol] -14447.763353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008717 eV
added-field ion interaction 24.209410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54895E+00 rms(broyden)= 0.54894E+00
rms(prec ) = 0.60598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7969
4.2087 2.1979 1.5924 1.5924 0.8856 0.8856 0.5739 0.5739 0.5643 0.5643
0.5034 0.5034 0.1199 0.3141 0.3141 0.2624 0.2511 0.2511 0.1999 0.1866
0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.85296431
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403663.95494028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.42416594
PAW double counting = 63830.45892862 -62207.42457504
entropy T*S EENTRO = -0.02294510
eigenvalues EBANDS = -2487.58891954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.24929330 eV
energy without entropy = -398.22634820 energy(sigma->0) = -398.24164493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.1065287E+01 (-0.1223863E-01)
number of electron 674.0000014 magnetization 29.0195625
augmentation part 200.0534248 magnetization 20.7763587
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.459274 electrons x Angstroem
Tr[quadrupol] -14448.656260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006171 eV
added-field ion interaction 20.369407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66753E+00 rms(broyden)= 0.66746E+00
rms(prec ) = 0.72922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
4.1661 2.2679 1.5806 1.5806 0.8694 0.8694 0.4610 0.6484 0.6484 0.5623
0.5623 0.5345 0.5345 0.1199 0.3179 0.3179 0.2728 0.2419 0.2419 0.2024
0.1866 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.01550744
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403679.65118367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.62676709
PAW double counting = 63804.67474622 -62181.53049970
entropy T*S EENTRO = -0.02972312
eigenvalues EBANDS = -2468.42622257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.31458051 eV
energy without entropy = -399.28485738 energy(sigma->0) = -399.30467280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) : 0.3614627E+00 (-0.4867407E-02)
number of electron 674.0000014 magnetization 30.8889589
augmentation part 199.9516272 magnetization 22.1011716
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.452111 electrons x Angstroem
Tr[quadrupol] -14448.255178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005980 eV
added-field ion interaction 18.702814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85664E+00 rms(broyden)= 0.85655E+00
rms(prec ) = 0.89703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8044
4.1195 2.2547 1.5751 1.5751 1.2374 0.8703 0.8703 0.7169 0.7169 0.5589
0.5589 0.6015 0.5072 0.1199 0.3255 0.3255 0.2799 0.2799 0.2442 0.2003
0.2003 0.1871 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.34910549
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403676.35661801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.95290882
PAW double counting = 63791.87039219 -62168.86982140
entropy T*S EENTRO = -0.02434464
eigenvalues EBANDS = -2469.88076807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.95311782 eV
energy without entropy = -398.92877318 energy(sigma->0) = -398.94500294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11801
total energy-change (2. order) : 0.1157548E+01 (-0.1140191E-01)
number of electron 674.0000014 magnetization 31.7065587
augmentation part 199.9671836 magnetization 21.9641087
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.493185 electrons x Angstroem
Tr[quadrupol] -14447.530158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007116 eV
added-field ion interaction 20.401959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94450E+00 rms(broyden)= 0.94449E+00
rms(prec ) = 0.98180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7840
4.0812 2.2379 1.4685 1.5817 1.5817 0.8757 0.8757 0.7139 0.7139 0.5582
0.5582 0.6029 0.5037 0.3250 0.3250 0.1199 0.2762 0.2762 0.2461 0.1871
0.1977 0.1977 0.1557 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.04711406
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403667.80443898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.97722012
PAW double counting = 63797.14249298 -62174.37884316
entropy T*S EENTRO = -0.01355486
eigenvalues EBANDS = -2479.77158780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.79556984 eV
energy without entropy = -397.78201498 energy(sigma->0) = -397.79105156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10473
total energy-change (2. order) : 0.4127289E+00 (-0.1881637E-02)
number of electron 674.0000014 magnetization 26.5035701
augmentation part 199.9710752 magnetization 16.4301379
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.515235 electrons x Angstroem
Tr[quadrupol] -14447.283337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007766 eV
added-field ion interaction 21.314114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97151E+00 rms(broyden)= 0.97151E+00
rms(prec ) = 0.10123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8224
4.6805 2.2765 1.5261 1.5261 1.1933 1.1933 0.8463 0.8463 0.7748 0.7748
0.5593 0.5593 0.6330 0.5126 0.1199 0.3343 0.3343 0.2930 0.2930 0.2560
0.2368 0.2088 0.2088 0.1873 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.95861910
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403665.46682526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.36736986
PAW double counting = 63800.94616359 -62178.23624872
entropy T*S EENTRO = -0.01076219
eigenvalues EBANDS = -2482.94718513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.38284095 eV
energy without entropy = -397.37207876 energy(sigma->0) = -397.37925356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14234
total energy-change (2. order) :-0.2020301E+01 (-0.4172760E-01)
number of electron 674.0000014 magnetization 22.9707518
augmentation part 199.9417602 magnetization 15.5232493
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.397865 electrons x Angstroem
Tr[quadrupol] -14448.540880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004631 eV
added-field ion interaction 16.458764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91288E+00 rms(broyden)= 0.91288E+00
rms(prec ) = 0.94699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
4.9632 2.2835 1.4981 1.4981 1.5132 1.5132 0.8375 0.8375 0.8024 0.8024
0.5591 0.5591 0.6237 0.5164 0.1199 0.3345 0.3345 0.2942 0.2942 0.2665
0.2333 0.2333 0.2035 0.1868 0.1943 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.10640359
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403674.45469854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.53564312
PAW double counting = 63768.52074492 -62145.52470561
entropy T*S EENTRO = -0.03198643
eigenvalues EBANDS = -2469.56057089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.40314204 eV
energy without entropy = -399.37115561 energy(sigma->0) = -399.39247990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13393
total energy-change (2. order) :-0.1035685E+01 (-0.1835782E-01)
number of electron 674.0000014 magnetization 21.7708628
augmentation part 199.9864454 magnetization 16.3300525
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.382532 electrons x Angstroem
Tr[quadrupol] -14449.924537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004281 eV
added-field ion interaction 29.520367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88986E+00 rms(broyden)= 0.88984E+00
rms(prec ) = 0.93320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7956
4.8779 2.2843 1.3489 1.3489 1.5149 1.5149 0.8403 0.8403 0.7944 0.7944
0.5592 0.5592 0.6294 0.5155 0.1693 0.1199 0.3363 0.3363 0.2967 0.2967
0.2683 0.2348 0.2348 0.2004 0.2004 0.1869 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.16835743
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403677.63880168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.58840286
PAW double counting = 63739.19444789 -62116.13344691
entropy T*S EENTRO = -0.02859504
eigenvalues EBANDS = -2479.59521890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.43882655 eV
energy without entropy = -400.41023151 energy(sigma->0) = -400.42929487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.3731627E+00 (-0.2054139E-02)
number of electron 674.0000014 magnetization 22.4504902
augmentation part 200.0173331 magnetization 17.5887737
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.392202 electrons x Angstroem
Tr[quadrupol] -14450.520407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004500 eV
added-field ion interaction 37.287737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86153E+00 rms(broyden)= 0.86152E+00
rms(prec ) = 0.91122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
4.8046 2.2994 1.5094 1.5094 1.0423 1.1467 1.1467 0.8392 0.8392 0.7961
0.7961 0.5592 0.5592 0.6311 0.5171 0.1199 0.3425 0.3425 0.3091 0.3091
0.2721 0.2437 0.2437 0.2015 0.2015 0.1870 0.1797 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.93550813
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403677.88054741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.23822330
PAW double counting = 63729.00461624 -62105.97369983
entropy T*S EENTRO = -0.02433264
eigenvalues EBANDS = -2487.11778480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.81198922 eV
energy without entropy = -400.78765657 energy(sigma->0) = -400.80387833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) : 0.2324389E+00 (-0.3644235E-02)
number of electron 674.0000014 magnetization 24.0647392
augmentation part 200.0747275 magnetization 18.7922197
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.418644 electrons x Angstroem
Tr[quadrupol] -14450.637612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005127 eV
added-field ion interaction 43.548890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81414E+00 rms(broyden)= 0.81412E+00
rms(prec ) = 0.87588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
5.9823 3.2192 2.2953 1.4393 1.4393 1.4328 1.4328 0.8808 0.8808 0.8036
0.8036 0.6951 0.5596 0.5596 0.5408 0.3819 0.3819 0.1199 0.3188 0.3188
0.3124 0.2836 0.2516 0.2516 0.2039 0.2039 0.1872 0.1829 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.19603345
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403677.25089709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.45719616
PAW double counting = 63734.94728404 -62111.86485185
entropy T*S EENTRO = -0.02585299
eigenvalues EBANDS = -2494.04448981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.57955028 eV
energy without entropy = -400.55369729 energy(sigma->0) = -400.57093262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16064
total energy-change (2. order) :-0.1291597E+01 (-0.2356695E-01)
number of electron 674.0000014 magnetization 28.5244994
augmentation part 200.2199682 magnetization 21.5582932
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.415707 electrons x Angstroem
Tr[quadrupol] -14450.719596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005056 eV
added-field ion interaction 44.483603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69124E+00 rms(broyden)= 0.69099E+00
rms(prec ) = 0.76432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
7.1269 6.9738 2.3295 1.7022 1.7022 1.2723 1.2723 0.9252 0.9252 0.7960
0.7960 0.5596 0.5596 0.6220 0.5478 0.4926 0.4926 0.3844 0.1199 0.3214
0.3214 0.2763 0.2763 0.2505 0.2505 0.2041 0.2041 0.1872 0.1829 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.13081790
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403683.25553855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.70719127
PAW double counting = 63744.54399232 -62121.05052306
entropy T*S EENTRO = -0.02410983
eigenvalues EBANDS = -2489.92900520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.87114735 eV
energy without entropy = -401.84703752 energy(sigma->0) = -401.86311074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16595
total energy-change (2. order) :-0.9564974E+00 (-0.3138328E-01)
number of electron 674.0000014 magnetization 35.8911251
augmentation part 200.0150914 magnetization 26.2920466
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.363592 electrons x Angstroem
Tr[quadrupol] -14450.862753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003867 eV
added-field ion interaction 38.907006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66625E+00 rms(broyden)= 0.66616E+00
rms(prec ) = 0.70802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
10.1536 6.9116 2.3812 1.7342 1.7342 1.2380 1.2380 0.9520 0.9520 0.7943
0.7943 0.5598 0.5598 0.5793 0.5388 0.5388 0.4911 0.1199 0.3719 0.3161
0.3161 0.2989 0.2675 0.2675 0.2516 0.2379 0.2043 0.2043 0.1872 0.1829
0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.55540953
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403700.00567712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.40181733
PAW double counting = 63786.59034836 -62163.17821300
entropy T*S EENTRO = -0.01362161
eigenvalues EBANDS = -2468.18373606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.82764477 eV
energy without entropy = -402.81402316 energy(sigma->0) = -402.82310424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15899
total energy-change (2. order) : 0.4884065E+00 (-0.2323135E-01)
number of electron 674.0000014 magnetization 35.1711571
augmentation part 199.8404090 magnetization 23.8321957
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.339925 electrons x Angstroem
Tr[quadrupol] -14450.679417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003380 eV
added-field ion interaction 36.374462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99544E+00 rms(broyden)= 0.99530E+00
rms(prec ) = 0.10257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
9.9496 6.9708 2.3771 1.7396 1.7396 1.2354 1.2354 0.9513 0.9513 0.7945
0.7945 0.5598 0.5598 0.5790 0.5407 0.5407 0.4843 0.0213 0.1199 0.3789
0.3124 0.3124 0.3064 0.2682 0.2682 0.2517 0.2375 0.2043 0.2043 0.1872
0.1829 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.02335201
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403712.47231083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.68747041
PAW double counting = 63846.28554790 -62223.14905223
entropy T*S EENTRO = 0.00330957
eigenvalues EBANDS = -2453.72358295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.33923831 eV
energy without entropy = -402.34254789 energy(sigma->0) = -402.34034151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.4915123E+00 (-0.3175774E-02)
number of electron 674.0000014 magnetization 30.7372959
augmentation part 199.8374182 magnetization 19.5019090
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.332721 electrons x Angstroem
Tr[quadrupol] -14450.805672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003239 eV
added-field ion interaction 35.603548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96526E+00 rms(broyden)= 0.96526E+00
rms(prec ) = 0.99665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0650
8.4304 7.5828 2.3390 1.7784 1.7784 1.2096 1.2096 0.9439 0.9439 0.7943
0.7943 0.5600 0.5600 0.3576 0.5941 0.5572 0.5572 0.3981 0.3981 0.3744
0.1199 0.3212 0.3212 0.2867 0.2867 0.2469 0.2469 0.2142 0.2041 0.2041
0.1872 0.1830 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.25257989
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403713.52070543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.18705982
PAW double counting = 63842.94012951 -62219.77701477
entropy T*S EENTRO = -0.00030239
eigenvalues EBANDS = -2451.91852505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83075063 eV
energy without entropy = -402.83044824 energy(sigma->0) = -402.83064983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16048
total energy-change (2. order) :-0.1394700E+01 (-0.3545253E+00)
number of electron 674.0000014 magnetization 28.5058801
augmentation part 199.7975573 magnetization 18.3032868
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.127617 electrons x Angstroem
Tr[quadrupol] -14451.219630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction 7.183008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79024E+00 rms(broyden)= 0.79021E+00
rms(prec ) = 0.80969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0416
7.7112 8.0738 2.3150 1.8196 1.8196 1.1945 1.1945 0.9364 0.9364 0.7933
0.7933 0.5379 0.5600 0.5600 0.5677 0.4652 0.4652 0.4960 0.4576 0.4576
0.1199 0.3299 0.3299 0.3234 0.2816 0.2471 0.2409 0.2409 0.2036 0.2036
0.2066 0.1872 0.1829 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.83480275
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403720.39567762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.10139708
PAW double counting = 63838.35261031 -62215.21240055
entropy T*S EENTRO = -0.00732746
eigenvalues EBANDS = -2416.90488289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.22545058 eV
energy without entropy = -404.21812311 energy(sigma->0) = -404.22300809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15049
total energy-change (2. order) :-0.4423893E+00 (-0.3578288E-01)
number of electron 674.0000014 magnetization 27.9878983
augmentation part 199.9062767 magnetization 18.5401482
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.078111 electrons x Angstroem
Tr[quadrupol] -14451.425364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 2.532102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67797E+00 rms(broyden)= 0.67794E+00
rms(prec ) = 0.69314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
7.8543 7.8873 2.2664 1.8892 1.8892 1.1798 1.1798 0.7516 0.9370 0.9370
0.7852 0.7852 0.5884 0.5884 0.5592 0.5592 0.5493 0.5493 0.5108 0.5108
0.4005 0.1199 0.3221 0.3136 0.3136 0.2726 0.2726 0.2456 0.2456 0.2043
0.2043 0.2042 0.1872 0.1830 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18419476
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403712.70354370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49697717
PAW double counting = 63844.29341123 -62221.29604046
entropy T*S EENTRO = -0.01160229
eigenvalues EBANDS = -2419.63726436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.66783984 eV
energy without entropy = -404.65623755 energy(sigma->0) = -404.66397241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15371
total energy-change (2. order) :-0.4572987E+00 (-0.6772591E-01)
number of electron 674.0000014 magnetization 27.8980102
augmentation part 200.0995967 magnetization 18.8368218
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.086024 electrons x Angstroem
Tr[quadrupol] -14451.618752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction 1.761987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62377E+00 rms(broyden)= 0.62367E+00
rms(prec ) = 0.64943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
7.7878 7.9846 2.2635 1.8841 1.8841 1.1954 1.1954 0.8494 0.9500 0.9500
0.7851 0.7851 0.6707 0.6707 0.5595 0.5595 0.5125 0.5125 0.5292 0.5292
0.4417 0.1199 0.3348 0.3166 0.3166 0.2814 0.2814 0.2485 0.2485 0.2333
0.2044 0.2044 0.1872 0.1829 0.1980 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41404113
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403705.81483579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.13815743
PAW double counting = 63888.03188528 -62265.35407285
entropy T*S EENTRO = -0.01196149
eigenvalues EBANDS = -2425.53438010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.12513859 eV
energy without entropy = -405.11317710 energy(sigma->0) = -405.12115143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14474
total energy-change (2. order) :-0.2611257E+00 (-0.3029368E-01)
number of electron 674.0000014 magnetization 26.3340087
augmentation part 200.0972213 magnetization 17.3523425
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.080181 electrons x Angstroem
Tr[quadrupol] -14451.883100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 1.163846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62828E+00 rms(broyden)= 0.62827E+00
rms(prec ) = 0.66655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0227
7.8857 7.5124 2.2768 1.8759 1.8759 1.0216 1.2638 1.2638 0.8564 0.8564
0.9577 0.9577 0.7943 0.7943 0.5598 0.5598 0.5475 0.5475 0.5099 0.5099
0.4041 0.4041 0.1199 0.3671 0.3170 0.3170 0.3103 0.2701 0.2701 0.2452
0.2452 0.2044 0.2044 0.1872 0.1829 0.2019 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81592901
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403705.31872181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94163950
PAW double counting = 63918.27778991 -62295.76708165
entropy T*S EENTRO = -0.00984691
eigenvalues EBANDS = -2425.33200017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.38626432 eV
energy without entropy = -405.37641741 energy(sigma->0) = -405.38298202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15374
total energy-change (2. order) :-0.3369535E+00 (-0.2957210E-01)
number of electron 674.0000014 magnetization 21.5103119
augmentation part 200.1525730 magnetization 13.0176324
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.110129 electrons x Angstroem
Tr[quadrupol] -14452.938467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction 6.198703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59686E+00 rms(broyden)= 0.59684E+00
rms(prec ) = 0.66882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0151
9.1071 5.2767 2.2445 1.9304 1.9304 1.2709 1.4430 1.4430 1.0796 1.0796
0.9512 0.9512 0.7991 0.7991 0.5605 0.5605 0.6355 0.5590 0.5590 0.5596
0.4807 0.4807 0.1199 0.3676 0.3158 0.3158 0.3192 0.2741 0.2741 0.2516
0.2516 0.2386 0.2044 0.2044 0.1872 0.1829 0.2013 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.85061937
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403701.96576331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52209746
PAW double counting = 63940.46449453 -62318.12118615
entropy T*S EENTRO = -0.01055084
eigenvalues EBANDS = -2433.46895672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.72321787 eV
energy without entropy = -405.71266703 energy(sigma->0) = -405.71970092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16765
total energy-change (2. order) :-0.2694335E+00 (-0.4436543E-01)
number of electron 674.0000014 magnetization 15.2076986
augmentation part 200.2235021 magnetization 8.7610595
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.071579 electrons x Angstroem
Tr[quadrupol] -14454.160185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 5.310280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56349E+00 rms(broyden)= 0.56346E+00
rms(prec ) = 0.63449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0447
12.1952 3.0947 2.1373 2.0371 2.0371 1.5543 1.6147 1.6147 1.0674 1.0674
0.9770 0.9770 0.8016 0.8016 0.6968 0.5603 0.5603 0.6055 0.6055 0.5215
0.5215 0.5245 0.3820 0.1199 0.3468 0.3187 0.3187 0.3033 0.2688 0.2688
0.2451 0.2451 0.1829 0.1872 0.2044 0.2044 0.2009 0.2102 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96240145
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403691.63544953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81324539
PAW double counting = 63973.54511208 -62351.71372540
entropy T*S EENTRO = -0.02325899
eigenvalues EBANDS = -2441.94700420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.99265140 eV
energy without entropy = -405.96939241 energy(sigma->0) = -405.98489840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16122
total energy-change (2. order) :-0.2590488E+00 (-0.2026480E-01)
number of electron 674.0000014 magnetization 10.8702490
augmentation part 200.2137106 magnetization 7.6642480
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.023998 electrons x Angstroem
Tr[quadrupol] -14455.162140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.923538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59056E+00 rms(broyden)= 0.59053E+00
rms(prec ) = 0.61660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
14.0369 1.9676 1.9676 2.1733 2.1733 2.1507 1.6050 1.6050 1.0439 1.0439
1.0415 1.0415 0.8033 0.8033 0.6538 0.6538 0.5600 0.5600 0.6589 0.5316
0.5316 0.4933 0.4096 0.4096 0.1199 0.3320 0.3182 0.3182 0.2746 0.2631
0.2574 0.2574 0.2424 0.2044 0.2044 0.2011 0.1625 0.1872 0.1829 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72871601
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403684.25556017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15032075
PAW double counting = 63971.76928763 -62350.48335795
entropy T*S EENTRO = -0.01321139
eigenvalues EBANDS = -2441.15392288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.25170021 eV
energy without entropy = -406.23848882 energy(sigma->0) = -406.24729641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14389
total energy-change (2. order) :-0.7216486E+00 (-0.5995233E-02)
number of electron 674.0000014 magnetization 6.5957327
augmentation part 200.2086579 magnetization 4.8082761
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.051224 electrons x Angstroem
Tr[quadrupol] -14455.633461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -4.105868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51562E+00 rms(broyden)= 0.51561E+00
rms(prec ) = 0.56055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
15.5252 2.3744 2.3744 2.1546 1.8034 1.8034 1.5982 1.5982 1.0094 1.0094
1.0204 1.0204 0.8056 0.8056 0.7389 0.7389 0.7079 0.5596 0.5596 0.5223
0.5223 0.4875 0.4109 0.4109 0.1199 0.3485 0.3220 0.3220 0.2834 0.2834
0.2745 0.2745 0.2440 0.2440 0.2044 0.2044 0.2017 0.1625 0.1872 0.1829
0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54632645
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403683.13379533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38631430
PAW double counting = 63928.89954507 -62307.62802157
entropy T*S EENTRO = 0.00915799
eigenvalues EBANDS = -2440.05890350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.97334879 eV
energy without entropy = -406.98250678 energy(sigma->0) = -406.97640145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13737
total energy-change (2. order) :-0.1914663E+00 (-0.4724457E-02)
number of electron 674.0000014 magnetization 5.8758196
augmentation part 200.2502982 magnetization 4.6745886
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.060031 electrons x Angstroem
Tr[quadrupol] -14455.909137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -4.811765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36552E+00 rms(broyden)= 0.36552E+00
rms(prec ) = 0.44314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
15.7029 2.3839 2.3839 2.1232 1.7808 1.7808 1.5958 1.5958 1.0030 1.0030
1.0083 1.0083 0.8071 0.8071 0.7436 0.7436 0.7244 0.5594 0.5594 0.5005
0.5005 0.4571 0.3972 0.3972 0.3231 0.3231 0.1199 0.3356 0.3193 0.3193
0.2747 0.2747 0.2498 0.2498 0.2400 0.2044 0.2044 0.2008 0.1625 0.1872
0.1829 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84040061
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403674.72548916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12519525
PAW double counting = 63894.80039029 -62273.59966962
entropy T*S EENTRO = 0.01595231
eigenvalues EBANDS = -2447.62762262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.16481514 eV
energy without entropy = -407.18076745 energy(sigma->0) = -407.17013257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.4587285E-01 (-0.3283292E-03)
number of electron 674.0000014 magnetization 5.0857075
augmentation part 200.2625139 magnetization 3.9974382
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.061994 electrons x Angstroem
Tr[quadrupol] -14455.839652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -4.969072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33237E+00 rms(broyden)= 0.33237E+00
rms(prec ) = 0.40859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
16.3092 2.4032 2.4032 1.6857 1.6857 1.9547 1.6302 1.6302 1.1754 1.1754
0.9758 0.9758 0.8726 0.8726 0.7999 0.7999 0.6752 0.6752 0.5603 0.5603
0.6429 0.5311 0.5311 0.4855 0.4855 0.4111 0.1199 0.3424 0.3191 0.3191
0.2989 0.2726 0.2675 0.2675 0.2475 0.2431 0.2044 0.2044 0.2014 0.1872
0.1625 0.1829 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.68308648
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403671.18441820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.04970187
PAW double counting = 63894.20669648 -62273.09215898
entropy T*S EENTRO = 0.01267910
eigenvalues EBANDS = -2450.89230254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.21068799 eV
energy without entropy = -407.22336708 energy(sigma->0) = -407.21491435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11842
total energy-change (2. order) :-0.1057396E+00 (-0.1151087E-02)
number of electron 674.0000014 magnetization 3.0584864
augmentation part 200.2772975 magnetization 2.1371752
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.067204 electrons x Angstroem
Tr[quadrupol] -14455.641031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -5.386732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28079E+00 rms(broyden)= 0.28078E+00
rms(prec ) = 0.34919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
17.8710 2.6670 2.6670 1.6206 1.6206 1.9262 1.9262 1.4793 1.3834 1.3834
1.0219 1.0219 0.9588 0.9588 0.8003 0.8003 0.6901 0.6901 0.5601 0.5601
0.5690 0.5690 0.5511 0.5511 0.4662 0.4662 0.1199 0.3450 0.3450 0.3162
0.3162 0.2938 0.2739 0.2654 0.2537 0.2537 0.2421 0.2044 0.2044 0.2014
0.1872 0.1625 0.1829 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.26540658
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403664.91988266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90090627
PAW double counting = 63897.86859857 -62276.95723079
entropy T*S EENTRO = 0.00827287
eigenvalues EBANDS = -2456.48852622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.31642757 eV
energy without entropy = -407.32470044 energy(sigma->0) = -407.31918519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13681
total energy-change (2. order) :-0.2085388E+00 (-0.2781150E-02)
number of electron 674.0000014 magnetization 2.9410141
augmentation part 200.2853858 magnetization 2.5284981
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.086590 electrons x Angstroem
Tr[quadrupol] -14455.343504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction -6.940589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18981E+00 rms(broyden)= 0.18977E+00
rms(prec ) = 0.23787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
18.5667 2.6146 2.2787 2.2787 1.5269 1.5269 1.5070 1.2478 1.2478 1.1060
1.1060 0.7439 0.7439 0.7485 0.7485 0.5821 0.5821 0.5793 0.5793 0.5195
0.4876 0.4876 0.3699 0.3699 0.1389 0.3311 0.3088 0.3088 0.2855 0.1596
0.2553 0.2553 0.2468 0.2397 0.1963 0.1963 0.1986 0.1877 0.1830 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.71146238
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403651.06519042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54459143
PAW double counting = 63892.16146506 -62271.60651799
entropy T*S EENTRO = 0.00227609
eigenvalues EBANDS = -2468.27908069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.52496632 eV
energy without entropy = -407.52724241 energy(sigma->0) = -407.52572502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13883
total energy-change (2. order) :-0.3024023E+00 (-0.2988883E-02)
number of electron 674.0000014 magnetization 2.0809893
augmentation part 200.2890331 magnetization 1.7417782
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.057731 electrons x Angstroem
Tr[quadrupol] -14454.235725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -3.077190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10880E+00 rms(broyden)= 0.10876E+00
rms(prec ) = 0.11313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
20.4391 2.0227 2.7192 2.2231 2.2231 1.0906 1.4644 1.4644 1.5140 1.0000
1.0000 0.7516 0.7516 0.6644 0.6644 0.6785 0.6785 0.5839 0.5839 0.5186
0.5186 0.4695 0.4695 0.3669 0.3669 0.3116 0.3116 0.3041 0.1497 0.1534
0.2755 0.2629 0.2492 0.2492 0.2378 0.1961 0.1961 0.1965 0.1881 0.1807
0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57498315
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403621.85526810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98507800
PAW double counting = 63914.93565663 -62294.73235322
entropy T*S EENTRO = 0.00070122
eigenvalues EBANDS = -2500.74219411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.82736863 eV
energy without entropy = -407.82806985 energy(sigma->0) = -407.82760237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11729
total energy-change (2. order) :-0.4157956E+00 (-0.1113263E-02)
number of electron 674.0000014 magnetization 1.0707403
augmentation part 200.3070355 magnetization 0.9614263
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.020199 electrons x Angstroem
Tr[quadrupol] -14453.885137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.257476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95727E-01 rms(broyden)= 0.95724E-01
rms(prec ) = 0.10928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
22.2250 2.2546 2.8427 2.2887 2.2887 0.9825 1.6391 1.4763 1.4763 1.0060
1.0060 0.8944 0.8944 0.7017 0.7017 0.7684 0.7142 0.5598 0.5598 0.5513
0.5513 0.4988 0.4827 0.4827 0.1162 0.3594 0.3594 0.3096 0.3096 0.3084
0.1606 0.2619 0.2537 0.2537 0.2438 0.2438 0.1969 0.1969 0.2022 0.1881
0.1828 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39478324
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403609.65133659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50621982
PAW double counting = 63909.32769131 -62289.13467902
entropy T*S EENTRO = 0.00022521
eigenvalues EBANDS = -2514.69209598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.24316422 eV
energy without entropy = -408.24338942 energy(sigma->0) = -408.24323928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12379
total energy-change (2. order) :-0.2085503E+00 (-0.1584385E-02)
number of electron 674.0000014 magnetization 0.3209894
augmentation part 200.3463126 magnetization 0.4977659
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.035505 electrons x Angstroem
Tr[quadrupol] -14453.084702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 2.210272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12130E+00 rms(broyden)= 0.12125E+00
rms(prec ) = 0.14708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
22.9399 2.2657 2.9914 2.3099 2.3099 1.8158 0.9982 1.3109 1.3109 1.0606
1.0606 1.1480 0.7401 0.7401 0.8573 0.8573 0.5597 0.5597 0.5948 0.5948
0.5398 0.5398 0.4776 0.4776 0.1108 0.3635 0.3635 0.3117 0.3117 0.3090
0.3090 0.1609 0.2585 0.2585 0.2498 0.2436 0.2436 0.1967 0.1967 0.2023
0.1881 0.1819 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86250586
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403587.17750478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21323633
PAW double counting = 63911.15837870 -62290.95421305
entropy T*S EENTRO = 0.00066688
eigenvalues EBANDS = -2540.56081226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.45171452 eV
energy without entropy = -408.45238139 energy(sigma->0) = -408.45193681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11163
total energy-change (2. order) : 0.4949833E-01 (-0.5449867E-03)
number of electron 674.0000014 magnetization -0.2346435
augmentation part 200.3477565 magnetization 0.1232881
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.061936 electrons x Angstroem
Tr[quadrupol] -14452.522840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 3.855725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12248E+00 rms(broyden)= 0.12246E+00
rms(prec ) = 0.14279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
23.5715 3.1876 2.2870 2.2505 2.2505 1.7579 1.0042 1.4032 1.2272 1.2272
1.0706 1.0706 0.7725 0.7725 0.8490 0.8490 0.5607 0.5607 0.5023 0.5023
0.5648 0.5648 0.5164 0.4787 0.4787 0.3963 0.1067 0.3560 0.3319 0.3117
0.3117 0.2966 0.1617 0.2605 0.2605 0.2494 0.2429 0.2429 0.1986 0.1986
0.2023 0.1874 0.1818 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.50788327
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403573.90530457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20795140
PAW double counting = 63906.46051022 -62286.18277163
entropy T*S EENTRO = 0.00155594
eigenvalues EBANDS = -2555.49806860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.40221619 eV
energy without entropy = -408.40377212 energy(sigma->0) = -408.40273483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) :-0.2110798E-01 (-0.2446279E-03)
number of electron 674.0000014 magnetization -0.4669412
augmentation part 200.3440930 magnetization 0.0069980
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.066183 electrons x Angstroem
Tr[quadrupol] -14452.254747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 3.725156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11529E+00 rms(broyden)= 0.11529E+00
rms(prec ) = 0.13255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
19.4184 2.2808 2.2808 1.9171 1.9171 1.4663 1.4663 1.0821 1.0821 0.8134
0.8134 0.8957 0.8957 0.5545 0.5545 0.5726 0.5726 0.6325 0.6325 0.4970
0.4970 0.4246 0.1140 0.3624 0.3624 0.3409 0.3200 0.1637 0.1674 0.1829
0.1877 0.1877 0.2021 0.2079 0.2850 0.2627 0.2627 0.2397 0.2397 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37729844
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403567.98955426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15110089
PAW double counting = 63901.75666806 -62281.43040274
entropy T*S EENTRO = 0.00249996
eigenvalues EBANDS = -2561.29696231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.42332417 eV
energy without entropy = -408.42582413 energy(sigma->0) = -408.42415749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.7389715E-01 (-0.2306348E-03)
number of electron 674.0000014 magnetization -0.3294794
augmentation part 200.3357808 magnetization 0.1649885
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.068895 electrons x Angstroem
Tr[quadrupol] -14452.032244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 3.672259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99542E-01 rms(broyden)= 0.99539E-01
rms(prec ) = 0.11356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
19.4783 2.4222 2.4222 2.0037 2.0037 1.4552 1.4552 1.0401 1.0401 0.8300
0.8300 0.9341 0.8587 0.8587 0.6177 0.6177 0.6260 0.6260 0.6323 0.6323
0.4664 0.4664 0.1056 0.3767 0.3767 0.3445 0.3175 0.3175 0.1639 0.1800
0.1836 0.1932 0.1932 0.2024 0.2024 0.2788 0.2643 0.2643 0.2391 0.2391
0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32439070
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403564.04059629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05307365
PAW double counting = 63898.43670857 -62278.03431179
entropy T*S EENTRO = 0.00310703
eigenvalues EBANDS = -2565.24562100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49722132 eV
energy without entropy = -408.50032835 energy(sigma->0) = -408.49825700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12496
total energy-change (2. order) :-0.1866497E+00 (-0.6976162E-03)
number of electron 674.0000014 magnetization -0.1001764
augmentation part 200.3051614 magnetization 0.2987974
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.091671 electrons x Angstroem
Tr[quadrupol] -14451.249689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction 4.886242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62844E-01 rms(broyden)= 0.62821E-01
rms(prec ) = 0.70770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
19.5683 2.5970 2.3198 1.9534 1.9534 1.5087 1.5087 1.1674 1.1674 1.1559
0.8858 0.8858 0.6423 0.6423 0.6781 0.6781 0.7085 0.7085 0.5865 0.5865
0.4806 0.4806 0.4861 0.1014 0.3752 0.3752 0.3434 0.3158 0.3138 0.1640
0.1802 0.1836 0.1909 0.1909 0.2026 0.2026 0.2664 0.2664 0.2683 0.2401
0.2401 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.53826685
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403552.42950550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82908773
PAW double counting = 63901.98249115 -62281.52382041
entropy T*S EENTRO = 0.00239662
eigenvalues EBANDS = -2578.08881529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68387105 eV
energy without entropy = -408.68626767 energy(sigma->0) = -408.68466992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11959
total energy-change (2. order) :-0.8039649E-01 (-0.4037246E-03)
number of electron 674.0000014 magnetization -0.4314713
augmentation part 200.2856733 magnetization -0.1292422
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.106752 electrons x Angstroem
Tr[quadrupol] -14450.669551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction 5.371610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49467E-01 rms(broyden)= 0.49445E-01
rms(prec ) = 0.50387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
20.1142 2.6652 2.2903 1.9279 1.9279 1.4897 1.4897 1.3236 1.3236 1.0267
0.9769 0.9769 0.6847 0.6847 0.8068 0.8068 0.6261 0.6261 0.5814 0.5814
0.5393 0.4964 0.4964 0.4150 0.1035 0.3666 0.3666 0.3432 0.3144 0.3144
0.1637 0.1798 0.1839 0.1910 0.1910 0.2027 0.2027 0.2665 0.2665 0.2677
0.2411 0.2411 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.02354776
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403544.70594855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74241581
PAW double counting = 63901.90282115 -62281.43727099
entropy T*S EENTRO = 0.00117143
eigenvalues EBANDS = -2586.29703194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.76426754 eV
energy without entropy = -408.76543896 energy(sigma->0) = -408.76465801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11313
total energy-change (2. order) :-0.8298709E-01 (-0.2394965E-03)
number of electron 674.0000014 magnetization -0.1326293
augmentation part 200.2927561 magnetization 0.2256855
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.113941 electrons x Angstroem
Tr[quadrupol] -14450.287740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction 3.693607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50600E-01 rms(broyden)= 0.50597E-01
rms(prec ) = 0.51958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
20.4279 3.6909 2.4049 1.5357 1.5357 1.9615 1.9615 1.6768 1.1221 1.1221
0.9134 0.9134 0.9414 0.9414 0.6761 0.6761 0.6457 0.6457 0.5804 0.5804
0.5760 0.5760 0.4682 0.4682 0.0956 0.3756 0.3756 0.3536 0.3221 0.3221
0.2997 0.1631 0.1892 0.1892 0.1801 0.1845 0.2048 0.2048 0.2666 0.2666
0.2682 0.2413 0.2413 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.34549823
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403538.73500163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65316680
PAW double counting = 63897.77212080 -62277.31735673
entropy T*S EENTRO = 0.00172589
eigenvalues EBANDS = -2590.57343579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.84725462 eV
energy without entropy = -408.84898052 energy(sigma->0) = -408.84782992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12743
total energy-change (2. order) :-0.6110834E-01 (-0.6654244E-03)
number of electron 674.0000014 magnetization 0.1589002
augmentation part 200.2791354 magnetization 0.3772513
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.137393 electrons x Angstroem
Tr[quadrupol] -14449.412648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000552 eV
added-field ion interaction 4.043927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57144E-01 rms(broyden)= 0.57130E-01
rms(prec ) = 0.66556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0105
11.7311 3.7929 2.4332 1.9374 1.9374 1.4092 1.4092 1.0426 1.0426 1.0914
1.0914 0.7108 0.7108 0.8465 0.8231 0.8231 0.5384 0.5384 0.5497 0.5154
0.5154 0.4043 0.4043 0.1045 0.3705 0.3273 0.3273 0.1625 0.1794 0.1794
0.1806 0.2097 0.2097 0.3140 0.2373 0.2445 0.2482 0.2864 0.2707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69564601
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403524.81377641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57478363
PAW double counting = 63901.11845862 -62280.62405241
entropy T*S EENTRO = 0.00032571
eigenvalues EBANDS = -2604.86577592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.90836296 eV
energy without entropy = -408.90868867 energy(sigma->0) = -408.90847153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.1366135E-01 (-0.2100579E-03)
number of electron 674.0000014 magnetization 0.0575325
augmentation part 200.2781546 magnetization 0.1904941
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.143252 electrons x Angstroem
Tr[quadrupol] -14449.180467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction 3.788965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47617E-01 rms(broyden)= 0.47607E-01
rms(prec ) = 0.55008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0131
11.9219 4.1233 2.4416 1.9410 1.9410 1.4044 1.4044 1.0859 1.0859 1.0768
0.9847 0.9847 0.8868 0.7050 0.7050 0.6698 0.6698 0.5358 0.5358 0.5210
0.5210 0.4395 0.4395 0.1124 0.3773 0.3773 0.3214 0.3214 0.3250 0.1623
0.1729 0.1821 0.1821 0.2092 0.2092 0.2910 0.2681 0.2681 0.2371 0.2499
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.44063515
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403521.03549431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55911095
PAW double counting = 63906.03734363 -62285.54532517
entropy T*S EENTRO = -0.00015919
eigenvalues EBANDS = -2608.38416318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.92202432 eV
energy without entropy = -408.92186513 energy(sigma->0) = -408.92197126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.4163013E-01 (-0.2120701E-03)
number of electron 674.0000014 magnetization -0.0446848
augmentation part 200.2870402 magnetization 0.0979145
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.151466 electrons x Angstroem
Tr[quadrupol] -14448.987069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000671 eV
added-field ion interaction 4.006215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29744E-01 rms(broyden)= 0.29730E-01
rms(prec ) = 0.33732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
11.9617 4.3932 2.4923 1.8776 1.8776 1.4311 1.4311 1.4725 1.1141 1.1141
1.1186 1.1186 0.7105 0.7105 0.8500 0.7485 0.7485 0.5755 0.5755 0.4661
0.4661 0.4891 0.4312 0.4312 0.1110 0.3817 0.3278 0.3278 0.3156 0.3156
0.1621 0.1760 0.1817 0.1817 0.2086 0.2086 0.2881 0.2642 0.2642 0.2342
0.2520 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65781435
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403516.48210425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50792893
PAW double counting = 63908.32950225 -62287.84630093
entropy T*S EENTRO = -0.00012240
eigenvalues EBANDS = -2613.13640020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96365445 eV
energy without entropy = -408.96353205 energy(sigma->0) = -408.96361365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12365
total energy-change (2. order) :-0.3486180E-01 (-0.3172358E-03)
number of electron 674.0000014 magnetization -0.0590973
augmentation part 200.3025511 magnetization 0.0979757
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.154137 electrons x Angstroem
Tr[quadrupol] -14448.828581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000695 eV
added-field ion interaction 4.076864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23473E-01 rms(broyden)= 0.23438E-01
rms(prec ) = 0.24411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
12.1017 6.0371 2.4822 1.9440 1.9440 1.3592 1.3592 1.6246 1.1556 1.1556
1.1432 1.1432 0.8956 0.7132 0.7132 0.7924 0.7924 0.5744 0.5744 0.6097
0.5494 0.4422 0.4422 0.4446 0.3802 0.3802 0.1110 0.3359 0.3156 0.3156
0.1629 0.1762 0.1818 0.1818 0.2087 0.2087 0.2059 0.2456 0.2456 0.2440
0.2898 0.2702 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72843987
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403512.76709249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47693371
PAW double counting = 63912.16732876 -62291.70365390
entropy T*S EENTRO = 0.00014644
eigenvalues EBANDS = -2616.90664644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.99851625 eV
energy without entropy = -408.99866269 energy(sigma->0) = -408.99856506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12233
total energy-change (2. order) :-0.4488144E-01 (-0.2693589E-03)
number of electron 674.0000014 magnetization -0.0346894
augmentation part 200.2943427 magnetization 0.0894488
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.159249 electrons x Angstroem
Tr[quadrupol] -14448.748085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000742 eV
added-field ion interaction 10.388865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14398E-01 rms(broyden)= 0.14385E-01
rms(prec ) = 0.15571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
12.1083 7.3007 2.3488 2.3488 1.9873 1.9873 1.3373 1.3373 1.1467 1.1467
1.1107 1.1107 1.0233 0.6857 0.6857 0.7621 0.7621 0.7852 0.5768 0.5768
0.5256 0.5256 0.4924 0.1087 0.3982 0.3982 0.3833 0.3638 0.1629 0.1764
0.1815 0.1815 0.2067 0.2067 0.2062 0.3363 0.3133 0.3133 0.2432 0.2432
0.2484 0.2896 0.2709 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.04039350
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403506.94815278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42286800
PAW double counting = 63914.06531950 -62293.60073000
entropy T*S EENTRO = -0.00029229
eigenvalues EBANDS = -2629.02883141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04339769 eV
energy without entropy = -409.04310539 energy(sigma->0) = -409.04330026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11846
total energy-change (2. order) :-0.5482286E-01 (-0.1547410E-03)
number of electron 674.0000014 magnetization 0.0611899
augmentation part 200.2954722 magnetization 0.1613918
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.152691 electrons x Angstroem
Tr[quadrupol] -14448.777535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000682 eV
added-field ion interaction 12.694467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12925E-01 rms(broyden)= 0.12914E-01
rms(prec ) = 0.15162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
7.8201 4.7361 2.4644 2.4644 1.3810 1.3810 1.3469 1.3469 1.4052 1.4052
1.0390 0.6837 0.6837 0.8448 0.8448 0.6494 0.6494 0.5523 0.5523 0.5523
0.4792 0.1403 0.3514 0.3514 0.3685 0.2784 0.2784 0.3382 0.1606 0.1808
0.1880 0.1880 0.3040 0.2052 0.2201 0.2859 0.2732 0.2428 0.2521 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.34605631
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403505.20067936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36654809
PAW double counting = 63916.54708858 -62296.09779842
entropy T*S EENTRO = -0.00040618
eigenvalues EBANDS = -2633.06505737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.09822055 eV
energy without entropy = -409.09781437 energy(sigma->0) = -409.09808516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.4928414E-01 (-0.7900356E-04)
number of electron 674.0000014 magnetization 0.0975476
augmentation part 200.2988419 magnetization 0.1753424
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.148756 electrons x Angstroem
Tr[quadrupol] -14448.855588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000647 eV
added-field ion interaction 13.698846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14199E-01 rms(broyden)= 0.14194E-01
rms(prec ) = 0.14656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
8.1699 4.6013 2.9725 2.1848 1.3913 1.3913 1.3758 1.3758 1.3856 1.3856
1.2205 0.9506 0.9506 0.7072 0.7072 0.6206 0.6206 0.5765 0.5765 0.5425
0.5425 0.4127 0.3676 0.3676 0.1404 0.2817 0.2817 0.3362 0.1612 0.1820
0.1868 0.1868 0.1994 0.2224 0.3029 0.2892 0.2433 0.2478 0.2579 0.2579
0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.35046913
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403505.58698483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32401462
PAW double counting = 63918.18420597 -62297.74401147
entropy T*S EENTRO = -0.00036964
eigenvalues EBANDS = -2633.68085626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14750469 eV
energy without entropy = -409.14713505 energy(sigma->0) = -409.14738148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10833
total energy-change (2. order) :-0.3982748E-01 (-0.4275229E-04)
number of electron 674.0000014 magnetization 0.0422991
augmentation part 200.2962490 magnetization 0.1100386
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.146195 electrons x Angstroem
Tr[quadrupol] -14448.875939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000625 eV
added-field ion interaction 13.899118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13994E-01 rms(broyden)= 0.13993E-01
rms(prec ) = 0.14347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9667
8.3460 4.3975 3.4575 1.4068 1.4068 2.1738 1.3864 1.3864 1.3725 1.3725
1.3879 1.0282 0.7032 0.7032 0.8653 0.6179 0.6179 0.6170 0.6170 0.5909
0.5909 0.4209 0.3756 0.3756 0.3639 0.2867 0.2867 0.1408 0.3372 0.1607
0.1796 0.1796 0.1913 0.1913 0.3032 0.2846 0.2239 0.2544 0.2451 0.2412
0.2412 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.55076404
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403506.14212758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29000386
PAW double counting = 63916.97390374 -62296.52917620
entropy T*S EENTRO = -0.00042288
eigenvalues EBANDS = -2633.33630497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.18733218 eV
energy without entropy = -409.18690930 energy(sigma->0) = -409.18719122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9872
total energy-change (2. order) :-0.2246784E-01 (-0.1874046E-04)
number of electron 674.0000014 magnetization -0.0625794
augmentation part 200.2978481 magnetization 0.0197913
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.144402 electrons x Angstroem
Tr[quadrupol] -14448.917947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000610 eV
added-field ion interaction 14.159541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12320E-01 rms(broyden)= 0.12319E-01
rms(prec ) = 0.12802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
8.3564 4.1807 4.1807 2.2030 1.4471 1.4471 1.6440 1.6440 1.3117 1.3117
1.1838 1.1838 0.8256 0.8256 0.6653 0.6653 0.6210 0.6210 0.5849 0.5753
0.5753 0.4674 0.4674 0.3982 0.1352 0.3048 0.3048 0.3626 0.3374 0.1636
0.1787 0.1787 0.1899 0.1899 0.3031 0.2214 0.2214 0.2837 0.2717 0.2717
0.2414 0.2470 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.81120197
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403506.48668321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26913298
PAW double counting = 63915.54236017 -62295.08972068
entropy T*S EENTRO = -0.00032013
eigenvalues EBANDS = -2633.26179891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20980001 eV
energy without entropy = -409.20947989 energy(sigma->0) = -409.20969330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) :-0.1414588E-01 (-0.1332661E-04)
number of electron 674.0000014 magnetization -0.1978887
augmentation part 200.3006452 magnetization -0.0899753
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.141013 electrons x Angstroem
Tr[quadrupol] -14448.972177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000582 eV
added-field ion interaction 14.247934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93130E-02 rms(broyden)= 0.93105E-02
rms(prec ) = 0.10137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
8.4550 5.6842 3.4600 2.0183 1.3636 1.3636 1.5679 1.5679 1.3415 1.3415
1.3150 1.3150 0.9536 0.9536 0.7147 0.7147 0.6367 0.6367 0.5986 0.5986
0.6235 0.5517 0.5517 0.3866 0.3866 0.3754 0.2892 0.2892 0.3350 0.1359
0.1632 0.1757 0.1757 0.1880 0.1880 0.3012 0.2197 0.2197 0.2795 0.2795
0.2610 0.2517 0.2517 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.89962364
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403506.97827968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25646052
PAW double counting = 63913.47515879 -62293.02022881
entropy T*S EENTRO = -0.00013421
eigenvalues EBANDS = -2632.86257392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22394589 eV
energy without entropy = -409.22381168 energy(sigma->0) = -409.22390115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.1058847E-01 (-0.1965552E-04)
number of electron 674.0000014 magnetization -0.1667224
augmentation part 200.3037139 magnetization -0.0226792
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.137698 electrons x Angstroem
Tr[quadrupol] -14449.008568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000555 eV
added-field ion interaction 14.323821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10658E-01 rms(broyden)= 0.10648E-01
rms(prec ) = 0.11922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9979
8.7029 5.5295 2.7492 1.8318 1.8318 1.6753 1.2744 1.2744 1.2842 1.2842
0.9030 0.9030 1.1531 0.6810 0.6810 0.5500 0.5500 0.5801 0.5801 0.5328
0.5035 0.3863 0.3561 0.3561 0.3499 0.2472 0.2472 0.1503 0.1740 0.1740
0.1743 0.1870 0.1976 0.3106 0.2252 0.2928 0.2776 0.2417 0.2572 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.97553730
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403507.09655267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24341946
PAW double counting = 63912.01695726 -62291.55839613
entropy T*S EENTRO = 0.00016014
eigenvalues EBANDS = -2632.82168750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23453436 eV
energy without entropy = -409.23469450 energy(sigma->0) = -409.23458774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8649
total energy-change (2. order) :-0.2020619E-02 (-0.8515470E-05)
number of electron 674.0000014 magnetization -0.2021744
augmentation part 200.3017001 magnetization -0.0638238
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.136609 electrons x Angstroem
Tr[quadrupol] -14449.017666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction 14.618126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72357E-02 rms(broyden)= 0.72301E-02
rms(prec ) = 0.80416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0016
8.7962 5.9466 2.7255 1.8065 1.8065 1.6620 1.2831 1.2831 1.3629 1.3629
0.9009 0.9009 1.1389 0.5883 0.5883 0.6877 0.6877 0.5943 0.5943 0.5396
0.5396 0.4493 0.3997 0.1341 0.2694 0.2694 0.3505 0.3505 0.1598 0.1807
0.1807 0.1906 0.1906 0.3207 0.2253 0.2411 0.2508 0.2660 0.2660 0.2867
0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.26985092
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403507.19994610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24171439
PAW double counting = 63911.74786522 -62291.28781780
entropy T*S EENTRO = 0.00017395
eigenvalues EBANDS = -2633.01442335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23655498 eV
energy without entropy = -409.23672893 energy(sigma->0) = -409.23661296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8105
total energy-change (2. order) :-0.1647547E-02 (-0.4969656E-05)
number of electron 674.0000014 magnetization -0.2631869
augmentation part 200.3017395 magnetization -0.1153471
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.135567 electrons x Angstroem
Tr[quadrupol] -14449.017284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction 14.506606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64955E-02 rms(broyden)= 0.64913E-02
rms(prec ) = 0.74710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
9.2434 6.5814 2.7334 1.6577 1.6577 1.7821 1.7821 1.3461 1.3461 1.1167
1.1167 1.3964 1.0722 0.9240 0.6588 0.6588 0.5159 0.5159 0.6375 0.5650
0.5650 0.4979 0.1136 0.3990 0.2794 0.2794 0.3662 0.3426 0.3426 0.3293
0.1635 0.1761 0.1761 0.1819 0.1902 0.2926 0.2813 0.2737 0.2301 0.2571
0.2441 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.15833878
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403507.25771323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23921673
PAW double counting = 63911.15446959 -62290.69449848
entropy T*S EENTRO = 0.00022387
eigenvalues EBANDS = -2632.84426758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23820253 eV
energy without entropy = -409.23842639 energy(sigma->0) = -409.23827715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8975
total energy-change (2. order) :-0.2029698E-02 (-0.1061415E-04)
number of electron 674.0000014 magnetization -0.2708755
augmentation part 200.3019438 magnetization -0.1081800
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.132958 electrons x Angstroem
Tr[quadrupol] -14449.013348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000517 eV
added-field ion interaction 14.227418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52932E-02 rms(broyden)= 0.52847E-02
rms(prec ) = 0.59086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0605
9.7179 6.9039 2.6852 2.0187 2.0187 1.8809 1.8809 1.4037 1.4037 1.3832
1.0458 1.0458 1.0153 1.0153 0.7232 0.6567 0.6567 0.4947 0.4947 0.5457
0.5457 0.4987 0.4654 0.1213 0.3914 0.3606 0.3606 0.2635 0.2635 0.1639
0.1826 0.1826 0.1791 0.1791 0.3397 0.3232 0.2925 0.2238 0.2732 0.2590
0.2590 0.2411 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.87917155
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403507.35604058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23710694
PAW double counting = 63910.38538090 -62289.92809626
entropy T*S EENTRO = 0.00031360
eigenvalues EBANDS = -2632.46409617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24023222 eV
energy without entropy = -409.24054582 energy(sigma->0) = -409.24033676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7757
total energy-change (2. order) :-0.9422698E-03 (-0.4087682E-05)
number of electron 674.0000014 magnetization -0.2439848
augmentation part 200.3014179 magnetization -0.0802824
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.131538 electrons x Angstroem
Tr[quadrupol] -14448.987115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000506 eV
added-field ion interaction 13.683087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40495E-02 rms(broyden)= 0.40443E-02
rms(prec ) = 0.44357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
10.1647 6.9014 2.6257 2.3398 2.3398 1.9709 1.9709 1.2081 1.2081 1.1451
1.1451 1.3729 0.9843 0.9843 0.9427 0.5013 0.5013 0.6188 0.6188 0.6024
0.6024 0.6112 0.4998 0.1231 0.3958 0.2762 0.2762 0.3596 0.3596 0.3454
0.3226 0.1618 0.1782 0.1782 0.1839 0.1839 0.2932 0.2157 0.2242 0.2742
0.2615 0.2615 0.2476 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.33485134
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403507.44580540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23685302
PAW double counting = 63910.20076442 -62289.74334522
entropy T*S EENTRO = 0.00031815
eigenvalues EBANDS = -2631.83083859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24117449 eV
energy without entropy = -409.24149265 energy(sigma->0) = -409.24128055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7497
total energy-change (2. order) :-0.6627129E-03 (-0.3229079E-05)
number of electron 674.0000014 magnetization -0.2443099
augmentation part 200.2999818 magnetization -0.0875427
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.131290 electrons x Angstroem
Tr[quadrupol] -14448.664543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000504 eV
added-field ion interaction 7.389769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21769E-02 rms(broyden)= 0.21710E-02
rms(prec ) = 0.25297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
10.6767 2.6369 2.6369 2.4632 2.4632 1.7122 1.1234 1.1234 0.9995 0.9995
1.1174 1.1174 1.1287 0.7972 0.7972 0.7115 0.5671 0.5671 0.5311 0.1028
0.4597 0.4597 0.3990 0.3990 0.3964 0.1692 0.1801 0.1801 0.1878 0.1994
0.3363 0.3465 0.2944 0.2944 0.2807 0.2735 0.2378 0.2489 0.2489 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.04153558
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403507.62454180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23763618
PAW double counting = 63910.33040946 -62289.87258074
entropy T*S EENTRO = 0.00028237
eigenvalues EBANDS = -2625.36060605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24183721 eV
energy without entropy = -409.24211958 energy(sigma->0) = -409.24193133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7216
total energy-change (2. order) :-0.3839815E-03 (-0.2525415E-05)
number of electron 674.0000014 magnetization -0.2347149
augmentation part 200.2992203 magnetization -0.0792736
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.129646 electrons x Angstroem
Tr[quadrupol] -14448.509462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction 4.202715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15223E-02 rms(broyden)= 0.15165E-02
rms(prec ) = 0.16609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
10.8018 2.7014 2.7014 2.5010 2.5010 1.1284 1.1284 1.6704 1.2536 0.9939
0.9939 1.1264 1.0385 1.0385 0.7411 0.7411 0.5578 0.5578 0.5607 0.5274
0.0960 0.4136 0.4136 0.4096 0.3918 0.3918 0.3532 0.3407 0.1703 0.1804
0.1804 0.1878 0.2004 0.2923 0.2923 0.2809 0.2738 0.2374 0.2558 0.2486
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85449389
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403507.79874348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23844186
PAW double counting = 63909.91408703 -62289.45527000
entropy T*S EENTRO = 0.00025517
eigenvalues EBANDS = -2622.00151346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24222119 eV
energy without entropy = -409.24247636 energy(sigma->0) = -409.24230625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6077
total energy-change (2. order) :-0.2316429E-03 (-0.4221813E-06)
number of electron 674.0000014 magnetization -0.2345192
augmentation part 200.2989103 magnetization -0.0825252
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.129240 electrons x Angstroem
Tr[quadrupol] -14448.413941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000489 eV
added-field ion interaction 2.261552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13608E-02 rms(broyden)= 0.13592E-02
rms(prec ) = 0.16279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
10.8479 2.7933 2.7933 2.4425 2.4425 1.1678 1.1678 1.6931 1.4297 1.1915
0.9907 0.9907 1.0125 1.0125 0.7064 0.7064 0.6337 0.5516 0.5516 0.5237
0.0822 0.4230 0.4230 0.4271 0.4271 0.4023 0.3507 0.3442 0.1706 0.1796
0.1796 0.1950 0.2010 0.3063 0.2818 0.2818 0.2850 0.2617 0.2617 0.2552
0.2491 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91333410
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403507.85105799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23842038
PAW double counting = 63909.89516444 -62289.43555490
entropy T*S EENTRO = 0.00021747
eigenvalues EBANDS = -2620.00900412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24245283 eV
energy without entropy = -409.24267030 energy(sigma->0) = -409.24252532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4453
total energy-change (2. order) :-0.1078544E-03 (-0.2134207E-06)
number of electron 674.0000014 magnetization -0.2275609
augmentation part 200.2989793 magnetization -0.0761942
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.128979 electrons x Angstroem
Tr[quadrupol] -14448.378230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000487 eV
added-field ion interaction 1.487337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11236E-02 rms(broyden)= 0.11218E-02
rms(prec ) = 0.13696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
10.8686 2.9758 2.9758 2.3645 2.3645 1.1921 1.1921 1.6858 1.5369 1.1733
1.0512 1.0512 0.9138 0.9138 0.7583 0.6965 0.6965 0.5606 0.5606 0.5496
0.5496 0.0830 0.4255 0.4255 0.4423 0.4153 0.3543 0.3472 0.3348 0.1712
0.1795 0.1795 0.1889 0.2013 0.2046 0.2931 0.2931 0.2852 0.2457 0.2479
0.2685 0.2597 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13912071
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403507.87971016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23830551
PAW double counting = 63909.87770451 -62289.41768634
entropy T*S EENTRO = 0.00020898
eigenvalues EBANDS = -2619.20653170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24256069 eV
energy without entropy = -409.24276967 energy(sigma->0) = -409.24263035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.5484720E-04 (-0.1533550E-06)
number of electron 674.0000014 magnetization -0.2239571
augmentation part 200.2989828 magnetization -0.0746198
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.128652 electrons x Angstroem
Tr[quadrupol] -14448.362516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction 1.099719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82578E-03 rms(broyden)= 0.82388E-03
rms(prec ) = 0.10779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
10.8686 3.4586 2.8204 2.2825 2.2825 1.8311 1.1598 1.1598 1.6500 1.0060
1.0060 1.1577 1.0879 1.0879 0.8117 0.7997 0.7997 0.6228 0.5631 0.5631
0.5388 0.0855 0.4295 0.4295 0.4267 0.4267 0.4072 0.1703 0.1766 0.1800
0.1800 0.1928 0.2020 0.3515 0.3419 0.3191 0.2931 0.2931 0.2809 0.2746
0.2433 0.2492 0.2492 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75150602
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403507.93341912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23828196
PAW double counting = 63909.97099176 -62289.51100009
entropy T*S EENTRO = 0.00019504
eigenvalues EBANDS = -2618.76519891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24261553 eV
energy without entropy = -409.24281058 energy(sigma->0) = -409.24268055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4271
total energy-change (2. order) :-0.4935792E-04 (-0.1270769E-06)
number of electron 674.0000014 magnetization -0.2246914
augmentation part 200.2989008 magnetization -0.0763913
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.128269 electrons x Angstroem
Tr[quadrupol] -14448.348771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction 0.713737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56287E-03 rms(broyden)= 0.56037E-03
rms(prec ) = 0.70936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0153
10.1056 3.2253 2.8468 2.8468 2.2576 1.7192 1.2084 1.2084 1.2946 1.0641
1.0292 1.0292 0.9153 0.6781 0.6781 0.6806 0.6806 0.5283 0.5283 0.5572
0.0933 0.4890 0.4075 0.3739 0.3739 0.1706 0.1768 0.1814 0.1814 0.2018
0.3573 0.3283 0.3113 0.2976 0.2976 0.2377 0.2802 0.2634 0.2530 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36552616
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403508.02299360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23831772
PAW double counting = 63909.98628903 -62289.52607822
entropy T*S EENTRO = 0.00018355
eigenvalues EBANDS = -2618.28993732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24266489 eV
energy without entropy = -409.24284844 energy(sigma->0) = -409.24272608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3847
total energy-change (2. order) :-0.3081825E-04 (-0.9814996E-07)
number of electron 674.0000014 magnetization -0.2250771
augmentation part 200.2989900 magnetization -0.0765674
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.127839 electrons x Angstroem
Tr[quadrupol] -14448.355258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000478 eV
added-field ion interaction 0.711346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34097E-03 rms(broyden)= 0.33793E-03
rms(prec ) = 0.40730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0140
10.2134 3.2410 2.8101 2.8101 2.4160 1.7052 1.2157 1.2157 1.3563 1.1054
1.0589 1.0589 1.0029 0.7834 0.6740 0.6740 0.6659 0.5156 0.5156 0.5604
0.0929 0.4882 0.4380 0.4380 0.1705 0.1767 0.1815 0.1815 0.2013 0.3656
0.3656 0.3583 0.3323 0.3133 0.2920 0.2920 0.2804 0.2377 0.2640 0.2520
0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36313920
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403508.11418477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23840893
PAW double counting = 63909.98745579 -62289.52725406
entropy T*S EENTRO = 0.00018436
eigenvalues EBANDS = -2618.19647295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24269571 eV
energy without entropy = -409.24288007 energy(sigma->0) = -409.24275716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1840538E-04 (-0.3691344E-07)
number of electron 674.0000014 magnetization -0.2236726
augmentation part 200.2990103 magnetization -0.0751644
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.127424 electrons x Angstroem
Tr[quadrupol] -14448.359197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction 0.709033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33806E-03 rms(broyden)= 0.33556E-03
rms(prec ) = 0.42620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
10.3109 3.3678 2.7824 2.7824 2.4731 1.8701 1.3542 1.3542 1.3949 1.1559
1.0429 1.0078 1.0078 0.8230 0.7009 0.7009 0.6499 0.6499 0.5262 0.5262
0.5511 0.0901 0.4778 0.4713 0.1707 0.1766 0.1816 0.1816 0.2018 0.3670
0.3670 0.3639 0.3453 0.3382 0.3095 0.2859 0.2859 0.2801 0.2365 0.2642
0.2487 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36082911
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403508.16749554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23849071
PAW double counting = 63909.99679433 -62289.53670680
entropy T*S EENTRO = 0.00018480
eigenvalues EBANDS = -2618.14083853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24271412 eV
energy without entropy = -409.24289892 energy(sigma->0) = -409.24277572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3203
total energy-change (2. order) :-0.1268660E-04 (-0.4254759E-07)
number of electron 674.0000014 magnetization -0.2220794
augmentation part 200.2990215 magnetization -0.0740086
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.126971 electrons x Angstroem
Tr[quadrupol] -14448.363564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction 0.706515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24306E-03 rms(broyden)= 0.23956E-03
rms(prec ) = 0.30847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0271
10.3791 3.4495 2.8591 2.8591 2.3755 2.2672 1.3075 1.3075 1.4184 1.1244
1.0330 1.0330 1.0448 0.8812 0.7459 0.7459 0.6632 0.6632 0.5596 0.5596
0.5997 0.0924 0.4820 0.4584 0.4108 0.1710 0.1805 0.1805 0.1760 0.2016
0.3690 0.3690 0.3639 0.3446 0.3377 0.2392 0.2466 0.2480 0.2638 0.2747
0.2885 0.2885 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35831427
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403508.22717906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23858814
PAW double counting = 63910.00581845 -62289.54568216
entropy T*S EENTRO = 0.00018189
eigenvalues EBANDS = -2618.07879614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24272680 eV
energy without entropy = -409.24290870 energy(sigma->0) = -409.24278743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2995
total energy-change (2. order) :-0.9173033E-05 (-0.3337597E-07)
number of electron 674.0000014 magnetization -0.2220794
augmentation part 200.2990215 magnetization -0.0740086
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.126641 electrons x Angstroem
Tr[quadrupol] -14448.385787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction 1.082523 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73432501
Ewald energy TEWEN = 353683.05539448
-Hartree energ DENC = -403508.26815257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23865924
PAW double counting = 63910.01767665 -62289.55751756
entropy T*S EENTRO = 0.00018073
eigenvalues EBANDS = -2618.41393527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24273597 eV
energy without entropy = -409.24291670 energy(sigma->0) = -409.24279622
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9942 2 -73.9873 3 -73.9938 4 -73.9840 5 -73.9878
6 -73.9773 7 -73.9889 8 -73.9859 9 -73.9841 10 -73.9908
11 -73.9951 12 -73.9910 13 -73.9836 14 -73.9893 15 -73.9886
16 -73.9841 17 -74.4980 18 -74.4895 19 -74.4924 20 -74.4742
21 -74.4899 22 -74.4786 23 -74.4903 24 -74.4920 25 -74.4880
26 -74.4866 27 -74.4755 28 -74.4770 29 -74.5062 30 -74.5035
31 -74.4786 32 -74.5024 33 -74.4573 34 -74.4289 35 -74.4999
36 -74.4676 37 -74.4614 38 -74.4665 39 -74.4694 40 -74.4676
41 -74.4627 42 -74.4534 43 -74.4578 44 -74.4648 45 -74.4574
46 -74.4696 47 -74.4780 48 -74.4660 49 -73.9758 50 -73.9356
51 -74.0308 52 -73.9719 53 -73.9099 54 -73.9499 55 -73.9289
56 -73.9650 57 -73.9394 58 -73.9357 59 -73.9430 60 -73.9712
61 -73.9611 62 -73.9368 63 -73.9580 64 -73.9618 65 -38.3263
66 -42.2057 67 -40.8945 68 -41.2011 69 -77.6882 70 -76.8827
71 -76.3790 72 -76.2996 73 -95.0383
E-fermi : -0.2981 XC(G=0): -5.1410 alpha+bet : -5.3822
Fermi energy: -0.2980611269
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5676 1.00000
2 -22.0715 1.00000
3 -21.8885 1.00000
4 -21.0564 1.00000
5 -12.6197 1.00000
6 -9.9218 1.00000
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319 -0.4322 1.00049
320 -0.4273 1.00079
321 -0.3927 1.01111
322 -0.3250 0.89046
323 -0.3141 0.75680
324 -0.2652 0.05574
325 -0.2621 0.03391
326 -0.2602 0.02200
327 -0.2566 0.00297
328 -0.2548 -0.00473
329 -0.2535 -0.00974
330 -0.2519 -0.01532
331 -0.2512 -0.01734
332 -0.2494 -0.02203
333 -0.2472 -0.02691
334 -0.2448 -0.03061
335 -0.2392 -0.03508
336 -0.2082 -0.01457
337 -0.2072 -0.01377
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350 0.0052 -0.00000
351 0.0059 -0.00000
352 0.0090 -0.00000
353 0.0880 -0.00000
354 0.2677 -0.00000
355 0.2685 -0.00000
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362 0.6420 -0.00000
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364 0.9782 -0.00000
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366 1.7582 0.00000
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368 1.7605 0.00000
369 1.7619 0.00000
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372 2.0787 0.00000
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376 2.1087 0.00000
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378 2.2014 0.00000
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380 2.2846 0.00000
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383 2.3017 0.00000
384 2.3287 0.00000
385 2.3532 0.00000
386 2.4297 0.00000
387 2.4340 0.00000
388 2.4460 0.00000
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390 2.7764 0.00000
391 2.7794 0.00000
392 2.8094 0.00000
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395 3.4159 0.00000
396 3.4339 0.00000
397 3.4535 0.00000
398 3.5042 0.00000
399 4.2942 0.00000
400 4.3551 0.00000
401 4.4095 0.00000
402 4.4236 0.00000
403 4.5087 0.00000
404 4.5693 0.00000
405 4.9441 0.00000
406 5.2010 0.00000
407 5.2149 0.00000
408 5.2500 0.00000
409 5.2791 0.00000
410 5.3043 0.00000
411 5.3179 0.00000
412 5.3725 0.00000
413 5.5063 0.00000
414 5.6820 0.00000
415 5.7035 0.00000
416 5.7455 0.00000
417 5.7767 0.00000
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420 5.9035 0.00000
421 5.9716 0.00000
422 6.1348 0.00000
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424 6.2743 0.00000
425 6.2931 0.00000
426 6.3174 0.00000
427 6.3733 0.00000
428 6.3744 0.00000
429 6.4073 0.00000
430 6.6675 0.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.81748
E6 (eV) : -20.0034
E8 (eV) : -17.8141
% 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 389253.13705388175.24514************ -525.99982 -33.06975 147.82769
Hartree399346.54790398573.84884************ -297.26345 -17.69421 161.17005
E(xc) -2993.35870 -2994.17565 -3012.10834 -0.76940 0.00793 -0.06544
Local ************************805987.93329 800.74166 53.93150 -310.94006
n-local 309.92363 305.59823 242.49342 -2.32579 0.70406 -2.57647
augment 3337.43681 3338.18522 3450.66502 0.43271 -0.85913 0.12997
Kinetic 9875.18086 9879.77737 10181.25893 17.18044 -6.52474 2.74145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76945 -39.68314 -26.78057 0.02084 0.00646 -0.03169
-------------------------------------------------------------------------------------
Total -43.08692 -57.23220 19.27349 -7.98283 -3.49788 -1.74450
in kB -22.32148 -29.64954 9.98477 -4.13556 -1.81210 -0.90375
external pressure = -14.00 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.268E-01 0.847E-02 0.288E+04 -.460E-01 -.900E-02 -.288E+04 0.804E-02 -.699E-03 -.119E+01 -.651E-03 0.336E-03 -.113E-02
0.114E+00 0.158E-01 0.288E+04 -.973E-01 0.199E-01 -.288E+04 -.170E-01 -.188E-01 -.117E+01 -.232E-03 -.618E-04 -.105E-02
0.291E+00 -.341E-02 0.288E+04 -.287E+00 0.196E-01 -.288E+04 -.967E-02 -.459E-02 -.117E+01 -.105E-02 -.258E-03 -.631E-03
0.141E+00 0.161E+00 0.288E+04 -.147E+00 -.153E+00 -.288E+04 0.102E-02 -.461E-02 -.118E+01 -.300E-03 -.969E-03 -.833E-03
0.423E+00 -.346E+00 0.288E+04 -.432E+00 0.361E+00 -.288E+04 0.694E-02 -.862E-02 -.119E+01 -.894E-05 0.187E-04 -.111E-02
-.876E-02 0.592E+00 0.288E+04 0.338E-01 -.601E+00 -.288E+04 -.178E-01 0.172E-02 -.120E+01 0.571E-03 0.531E-03 -.135E-02
0.323E+00 0.244E+00 0.288E+04 -.318E+00 -.249E+00 -.288E+04 0.242E-02 0.520E-02 -.118E+01 0.873E-03 0.203E-03 -.148E-02
0.506E+00 0.510E+00 0.288E+04 -.483E+00 -.501E+00 -.288E+04 -.179E-01 -.972E-02 -.118E+01 0.156E-03 -.197E-03 -.158E-02
0.649E+00 0.282E+00 0.288E+04 -.659E+00 -.282E+00 -.288E+04 0.979E-02 -.245E-03 -.116E+01 -.674E-03 0.337E-03 -.143E-02
0.397E+00 -.631E+00 0.106E+04 -.395E+00 0.623E+00 -.106E+04 -.442E-02 -.130E-01 -.206E+00 -.677E-03 -.655E-03 -.508E-02
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0.116E+01 0.743E+00 0.106E+04 -.114E+01 -.735E+00 -.106E+04 0.415E-01 -.155E-01 -.894E-01 -.148E-02 0.513E-03 -.544E-02
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0.266E+01 0.315E+00 0.106E+04 -.268E+01 -.316E+00 -.106E+04 -.210E-01 -.671E-02 -.832E-01 -.121E-03 0.601E-03 -.570E-02
0.178E+01 -.562E+00 0.106E+04 -.178E+01 0.535E+00 -.106E+04 0.655E-02 -.429E-01 -.139E+00 -.960E-03 -.557E-04 -.525E-02
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0.103E+00 0.131E+01 0.106E+04 -.119E+00 -.131E+01 -.106E+04 0.181E-01 -.131E-01 -.201E+00 -.235E-03 -.833E-03 -.524E-02
0.178E+01 0.299E+01 0.106E+04 -.184E+01 -.296E+01 -.106E+04 0.128E-02 -.530E-02 -.180E+00 0.632E-03 -.106E-03 -.576E-02
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0.814E+01 0.164E+02 -.755E+03 -.818E+01 -.163E+02 0.755E+03 0.313E-01 -.996E-01 0.190E+00 -.654E-03 -.267E-03 -.606E-02
0.150E+02 -.611E+01 -.760E+03 -.150E+02 0.610E+01 0.760E+03 -.677E-01 0.384E-01 0.187E+00 -.117E-02 0.215E-03 -.675E-02
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0.299E+01 -.321E+01 -.770E+03 -.298E+01 0.319E+01 0.770E+03 -.101E-01 0.246E-01 0.451E+00 -.569E-03 0.419E-03 -.703E-02
0.172E+01 0.135E+02 -.771E+03 -.167E+01 -.134E+02 0.771E+03 -.496E-01 -.375E-01 0.454E+00 -.276E-03 -.135E-02 -.614E-02
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0.360E+01 0.686E+01 -.776E+03 -.360E+01 -.688E+01 0.776E+03 0.966E-02 0.141E-01 0.462E+00 0.664E-04 -.698E-03 -.585E-02
0.639E+01 -.553E+01 -.773E+03 -.635E+01 0.554E+01 0.773E+03 -.303E-01 -.850E-02 0.496E+00 -.117E-02 -.500E-03 -.701E-02
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-.397E+01 -.102E+02 -.743E+03 0.394E+01 0.102E+02 0.743E+03 0.437E-01 0.770E-02 0.265E+00 0.397E-03 0.465E-03 -.707E-02
-.850E+01 0.550E+01 -.771E+03 0.848E+01 -.552E+01 0.771E+03 0.113E-01 0.360E-01 0.495E+00 0.760E-03 0.774E-03 -.705E-02
-.638E+01 -.139E+02 -.771E+03 0.638E+01 0.139E+02 0.770E+03 0.626E-02 0.395E-01 0.464E+00 0.108E-02 -.215E-04 -.671E-02
-.157E+01 -.140E+01 -.778E+03 0.154E+01 0.140E+01 0.778E+03 0.368E-01 -.837E-02 0.509E+00 0.263E-03 0.632E-03 -.657E-02
0.208E+01 -.167E+02 -.767E+03 -.211E+01 0.166E+02 0.767E+03 0.370E-01 0.446E-01 0.474E+00 -.309E-03 0.335E-04 -.690E-02
-.386E+01 0.493E+01 -.778E+03 0.383E+01 -.490E+01 0.778E+03 0.372E-02 -.232E-01 0.404E+00 -.526E-04 -.898E-04 -.669E-02
-.883E+01 0.529E+02 -.242E+04 0.911E+01 -.530E+02 0.242E+04 -.228E+00 0.877E-01 0.118E+01 -.355E-03 -.627E-03 -.427E-02
0.213E+02 0.682E+02 -.259E+04 -.213E+02 -.685E+02 0.258E+04 -.246E-01 0.270E+00 0.107E+01 -.559E-03 -.885E-03 -.345E-02
0.798E+02 0.660E+02 -.249E+04 -.804E+02 -.670E+02 0.248E+04 0.578E+00 0.114E+01 0.279E+01 -.102E-02 -.600E-03 -.365E-02
-.194E+02 0.651E+02 -.258E+04 0.194E+02 -.653E+02 0.258E+04 -.420E-01 0.269E+00 0.961E+00 -.180E-03 -.696E-03 -.359E-02
0.161E+02 -.944E+02 -.248E+04 -.157E+02 0.953E+02 0.248E+04 -.254E+00 -.838E+00 0.137E+01 -.567E-03 0.229E-03 -.396E-02
0.940E+01 -.269E+02 -.262E+04 -.944E+01 0.269E+02 0.261E+04 0.752E-01 -.692E-01 0.931E+00 -.552E-03 0.122E-03 -.363E-02
0.553E+02 -.389E+02 -.258E+04 -.556E+02 0.391E+02 0.257E+04 0.255E+00 -.235E+00 0.998E+00 -.101E-02 -.130E-03 -.406E-02
0.680E+01 0.629E+01 -.263E+04 -.683E+01 -.631E+01 0.263E+04 0.296E-01 0.141E-01 0.958E+00 -.795E-03 -.332E-03 -.394E-02
0.178E+02 0.239E+02 -.262E+04 -.179E+02 -.241E+02 0.262E+04 0.105E+00 0.227E+00 0.106E+01 0.253E-03 0.177E-03 -.338E-02
0.997E+01 0.150E+02 -.261E+04 -.102E+02 -.150E+02 0.260E+04 0.246E+00 0.436E-02 0.109E+01 0.977E-04 0.119E-03 -.398E-02
-.208E+02 0.187E+02 -.262E+04 0.208E+02 -.187E+02 0.262E+04 -.360E-01 0.165E-01 0.993E+00 0.497E-03 0.464E-03 -.353E-02
-.728E+02 0.211E+02 -.254E+04 0.730E+02 -.211E+02 0.254E+04 -.250E+00 -.779E-01 0.100E+01 0.130E-02 0.168E-03 -.422E-02
-.115E+02 -.184E+02 -.263E+04 0.115E+02 0.184E+02 0.263E+04 0.728E-02 0.615E-01 0.973E+00 0.671E-03 0.481E-04 -.360E-02
-.500E+02 -.774E+02 -.252E+04 0.501E+02 0.773E+02 0.252E+04 -.108E+00 0.103E+00 0.205E+00 0.123E-02 0.904E-03 -.428E-02
-.481E+01 -.499E+02 -.261E+04 0.489E+01 0.500E+02 0.261E+04 -.106E+00 -.645E-01 0.965E+00 0.679E-03 0.608E-03 -.349E-02
-.278E+02 -.278E+02 -.261E+04 0.278E+02 0.278E+02 0.261E+04 0.255E-01 -.996E-03 0.962E+00 0.373E-03 0.463E-03 -.419E-02
-.161E+02 0.553E+02 -.273E+03 0.159E+02 -.544E+02 0.272E+03 -.273E+00 0.700E+00 0.880E-01 0.106E-03 -.291E-03 -.208E-03
-.443E+02 -.635E+02 -.222E+03 0.501E+02 0.719E+02 0.211E+03 -.346E+01 -.527E+01 0.801E+01 0.194E-03 0.271E-03 -.419E-03
-.439E+02 0.297E+02 -.316E+03 0.556E+02 -.334E+02 0.320E+03 -.902E+01 0.257E+01 -.302E+01 -.283E-03 -.606E-04 -.170E-03
0.274E+02 -.970E+02 -.328E+03 -.285E+02 0.109E+03 0.331E+03 0.446E+00 -.955E+01 -.266E+01 -.200E-03 0.622E-04 -.502E-04
-.249E+02 -.568E+02 -.153E+04 0.531E+01 0.443E+02 0.153E+04 0.159E+02 0.892E+01 -.389E+01 0.194E-03 0.236E-03 -.110E-02
0.181E+03 0.334E+02 -.183E+04 -.216E+03 -.624E+02 0.181E+04 0.332E+02 0.270E+02 0.153E+02 -.125E-02 -.231E-03 -.903E-03
-.381E+03 0.144E+03 -.162E+04 0.438E+03 -.165E+03 0.161E+04 -.458E+02 0.178E+02 0.113E+02 0.214E-02 -.645E-03 0.147E-02
0.250E+03 -.206E+03 -.168E+04 -.291E+03 0.235E+03 0.169E+04 0.376E+02 -.249E+02 -.169E+01 -.133E-02 0.928E-03 0.181E-02
0.256E+02 0.128E+03 -.178E+04 -.274E+02 -.140E+03 0.179E+04 -.373E+01 0.902E+01 -.929E+01 0.778E-03 -.665E-03 0.209E-02
-----------------------------------------------------------------------------------------------
-.250E+02 -.268E+02 -.162E+02 0.256E-12 -.114E-12 0.148E-10 0.250E+02 0.268E+02 0.164E+02 0.401E-03 -.390E-03 -.271E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02656 6.37468 0.03499 -0.002778 0.009998 -0.217358
9.64067 8.77501 0.03489 -0.005573 -0.000766 -0.235620
8.25488 6.37464 0.03506 0.005135 0.003993 -0.206535
6.86903 8.77510 0.03479 0.007029 0.015481 -0.250762
12.41239 3.97418 0.03498 -0.008134 -0.007765 -0.216056
11.02655 1.57386 0.03486 -0.004529 0.002194 -0.240487
9.64073 3.97425 0.03485 0.002795 0.001341 -0.240518
2.71132 1.57385 0.03492 -0.011863 -0.000982 -0.225265
15.18416 8.77511 0.03498 -0.000672 0.017061 -0.217052
13.79826 6.37469 0.03498 -0.006706 0.011445 -0.218986
12.41240 8.77501 0.03494 -0.005151 0.002299 -0.227754
5.48310 6.37466 0.03501 -0.002130 0.006034 -0.213032
8.25489 1.57381 0.03490 0.007951 -0.006635 -0.231981
6.86904 3.97424 0.03502 0.008516 0.000433 -0.211069
5.48315 1.57385 0.03502 0.004947 -0.001713 -0.213266
4.09725 3.97425 0.03493 -0.000944 0.000881 -0.227380
12.41239 7.17459 2.30076 -0.002756 -0.021681 0.203467
11.02659 4.77433 2.30066 0.009053 -0.002419 0.189973
9.64071 7.17469 2.30096 0.004495 -0.005114 0.237537
13.79862 4.77433 2.30123 0.058340 -0.006328 0.278573
11.02647 9.57503 2.30075 -0.015257 -0.013609 0.201236
4.09727 2.37421 2.30109 0.009141 0.039445 0.258014
8.25493 9.57509 2.30058 0.019459 -0.004449 0.175755
12.41283 2.37422 2.30116 0.073584 0.040270 0.272073
8.25468 4.77438 2.30086 -0.020700 0.011448 0.216881
6.86889 7.17463 2.30090 -0.007836 -0.015674 0.226460
5.48285 4.77429 2.30134 -0.036106 -0.007435 0.296247
15.18414 7.17429 2.30100 0.006240 -0.069422 0.239753
9.64068 2.37391 2.30069 0.005201 -0.009404 0.194419
13.79827 9.57507 2.30077 0.002559 -0.006248 0.208824
6.86864 2.37410 2.30101 -0.054493 0.021253 0.240798
16.56998 9.57488 2.30082 0.003515 -0.038272 0.212315
5.47994 3.17062 4.57124 -0.007606 -0.000008 -0.037440
4.10057 5.56579 4.57584 -0.025255 0.030035 -0.127770
2.71842 3.17176 4.57207 0.069717 0.009945 0.106627
12.41106 5.56691 4.55651 0.003046 -0.000339 0.026904
6.87255 0.76908 4.55493 0.001698 0.008362 0.047479
11.02737 7.96781 4.55726 -0.000966 0.007867 0.032294
4.09658 0.76560 4.55628 0.008290 0.000073 0.026095
13.79951 7.96994 4.55373 0.004433 -0.000463 0.027858
9.64021 5.56563 4.55884 -0.000720 -0.017847 0.050024
8.25729 3.16704 4.55332 0.019495 -0.014830 0.000470
6.86864 5.57101 4.56590 0.015026 -0.056862 0.019778
11.02789 3.16544 4.55512 -0.012425 0.015760 0.051398
8.25393 7.96841 4.55736 0.001359 0.023095 0.012881
1.32312 0.76885 4.55290 0.006717 -0.002024 0.042995
5.48154 7.96797 4.55903 0.009074 0.005187 0.037387
9.64219 0.76915 4.55850 -0.028438 0.008423 0.062243
6.89071 3.95150 6.84804 0.050815 -0.051998 0.126773
5.48770 1.54166 6.85400 -0.038111 0.047960 0.012846
4.09010 3.94972 6.89178 -0.027841 0.140306 -0.167228
8.25807 1.55532 6.86791 0.006359 0.096111 0.243392
5.48726 6.37841 6.86584 0.148386 0.119845 -0.356497
15.17942 8.76987 6.85795 0.039661 -0.054155 0.017371
13.78093 6.37205 6.85172 -0.009525 0.025005 -0.122531
12.41121 8.76085 6.86103 -0.005199 -0.008045 -0.030825
2.70546 1.54537 6.85542 0.014823 0.028390 0.022925
12.39839 3.95995 6.85803 0.038625 0.006502 0.009914
11.02725 1.55929 6.86398 0.007477 -0.005920 -0.044088
9.64851 3.95886 6.86896 -0.055629 0.002631 0.102967
9.64174 8.75655 6.86192 0.002059 -0.005907 -0.016765
8.26892 6.36389 6.87135 -0.075301 -0.007417 0.022071
6.87457 8.76537 6.85907 -0.029687 -0.046065 -0.000351
11.02493 6.36120 6.86462 -0.005018 0.004734 -0.027176
7.93440 3.32118 9.37725 -0.468312 1.600526 -0.690541
7.75228 5.23978 9.17113 2.341254 3.038713 -3.271957
5.44500 4.61842 9.41447 2.742368 -1.123978 0.755503
4.56184 5.74176 9.37439 -0.668277 2.960863 0.591242
7.42141 4.75494 9.86468 -3.768707 -3.604034 -6.354234
4.59033 4.84871 9.13085 -2.314239 -2.104977 -0.867432
8.74796 3.96787 11.12092 11.310186 -2.926653 1.964140
6.38460 5.22512 11.47485 -3.742662 4.211972 3.613243
7.48287 4.34644 11.38502 -5.599281 -2.326444 4.028809
-----------------------------------------------------------------------------------
total drift: 0.000381 -0.001010 0.005443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -447.0602208673 eV
energy without entropy= -447.0604015931 energy(sigma->0) = -447.06028111
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.218 7.203 7.797
2 0.377 0.218 7.203 7.798
3 0.376 0.218 7.203 7.797
4 0.377 0.217 7.204 7.798
5 0.376 0.218 7.204 7.798
6 0.377 0.217 7.205 7.799
7 0.377 0.217 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.376 0.217 7.204 7.798
10 0.377 0.218 7.203 7.797
11 0.377 0.218 7.203 7.797
12 0.377 0.218 7.203 7.798
13 0.377 0.217 7.204 7.798
14 0.377 0.218 7.204 7.798
15 0.376 0.218 7.204 7.798
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.200 7.841
21 0.367 0.277 7.199 7.843
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.199 7.843
24 0.367 0.277 7.198 7.842
25 0.367 0.276 7.199 7.842
26 0.367 0.276 7.199 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.200 7.842
29 0.367 0.277 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.200 7.842
32 0.367 0.277 7.197 7.842
33 0.365 0.272 7.196 7.833
34 0.364 0.270 7.200 7.834
35 0.365 0.274 7.190 7.828
36 0.365 0.273 7.197 7.835
37 0.365 0.272 7.198 7.836
38 0.365 0.272 7.197 7.834
39 0.365 0.273 7.197 7.835
40 0.366 0.273 7.198 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.272 7.199 7.837
43 0.365 0.272 7.198 7.835
44 0.365 0.273 7.198 7.836
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.365 0.273 7.195 7.834
48 0.366 0.273 7.198 7.837
49 0.372 0.218 7.215 7.804
50 0.374 0.213 7.207 7.794
51 0.352 0.215 7.200 7.767
52 0.372 0.217 7.200 7.789
53 0.368 0.211 7.223 7.801
54 0.375 0.215 7.203 7.793
55 0.375 0.212 7.212 7.800
56 0.376 0.216 7.201 7.792
57 0.375 0.214 7.204 7.793
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.203 7.792
60 0.373 0.217 7.202 7.792
61 0.376 0.215 7.201 7.793
62 0.379 0.218 7.208 7.805
63 0.375 0.215 7.201 7.791
64 0.376 0.215 7.201 7.792
65 0.651 0.110 0.043 0.804
66 1.211 0.787 0.422 2.420
67 1.235 0.746 0.407 2.388
68 1.239 0.721 0.408 2.368
69 0.150 0.659 0.000 0.809
70 0.146 0.650 0.000 0.797
71 0.155 0.646 0.000 0.801
72 0.156 0.634 0.000 0.790
73 0.496 0.701 0.197 1.394
--------------------------------------------------
tot 29.15 21.35 462.36 512.86
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.005 -0.005
2 0.000 0.000 -0.004 -0.004
3 -0.000 0.000 -0.002 -0.002
4 0.000 0.000 -0.002 -0.002
5 -0.000 0.000 -0.004 -0.004
6 0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.002 -0.002
8 0.000 0.000 -0.001 -0.001
9 -0.000 0.000 -0.005 -0.004
10 0.000 0.000 -0.002 -0.001
11 0.000 0.000 -0.004 -0.004
12 0.000 0.000 -0.001 -0.001
13 -0.000 0.000 -0.002 -0.002
14 0.000 0.000 0.001 0.001
15 -0.000 0.000 -0.001 -0.001
16 0.000 0.000 0.001 0.001
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.002 -0.002
19 0.000 0.000 -0.001 -0.001
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.001 -0.001
22 -0.000 0.000 -0.002 -0.002
23 -0.000 0.000 -0.005 -0.005
24 -0.000 0.000 -0.010 -0.010
25 -0.000 0.000 0.002 0.002
26 -0.000 0.000 -0.002 -0.001
27 -0.000 0.000 0.001 0.001
28 0.000 0.000 -0.002 -0.002
29 -0.000 0.000 -0.004 -0.004
30 0.000 0.000 -0.002 -0.002
31 -0.000 -0.000 0.001 0.001
32 -0.000 0.000 -0.009 -0.009
33 0.000 0.000 -0.001 -0.000
34 0.000 0.000 -0.001 -0.001
35 0.000 0.000 -0.005 -0.005
36 0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.002 -0.002
38 0.000 0.000 0.001 0.001
39 0.000 0.000 0.002 0.002
40 0.000 0.000 -0.001 -0.001
41 -0.000 0.000 0.000 0.000
42 0.000 0.000 0.001 0.001
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.006 -0.006
45 0.000 0.000 0.001 0.001
46 0.000 0.000 -0.005 -0.005
47 0.000 0.000 -0.004 -0.004
48 -0.000 0.000 -0.003 -0.003
49 -0.001 -0.000 -0.003 -0.003
50 -0.000 -0.000 0.002 0.002
51 -0.000 0.000 -0.011 -0.011
52 -0.001 -0.000 -0.001 -0.002
53 -0.000 -0.000 -0.002 -0.002
54 0.000 0.000 0.001 0.001
55 0.000 0.000 0.000 0.000
56 0.000 0.000 0.001 0.001
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.001 -0.000
59 0.000 0.000 0.002 0.002
60 -0.000 -0.000 0.000 -0.000
61 0.000 0.000 0.001 0.001
62 -0.000 0.000 0.001 0.001
63 0.000 0.000 0.001 0.001
64 0.000 0.000 0.001 0.001
65 0.046 0.001 0.000 0.048
66 -0.001 0.001 0.001 0.001
67 0.000 0.000 -0.000 -0.000
68 -0.000 -0.000 -0.000 -0.001
69 0.000 0.001 0.000 0.001
70 -0.000 -0.001 0.000 -0.001
71 -0.000 -0.010 0.000 -0.010
72 -0.000 -0.012 0.000 -0.012
73 -0.006 -0.007 -0.004 -0.017
--------------------------------------------------
tot 0.04 -0.03 -0.11 -0.09
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): 7477.559
User time (sec): 6098.463
System time (sec): 1379.096
Elapsed time (sec): 7485.245
Maximum memory used (kb): 220084.
Average memory used (kb): N/A
Minor page faults: 347325
Major page faults: 9
Voluntary context switches: 3349