iterations/neb0_image02_iter13_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 2024.09.18 05:49:50
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.412 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.79 26 2.79
19 2.79
4 0.162 0.914 0.001- 8 2.77 2 2.77 6 2.77 3 2.77 9 2.77 12 2.77 23 2.79 32 2.79
26 2.80
5 0.912 0.414 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.80
6 0.912 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.79 32 2.79
24 2.80
7 0.662 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 13 2.77 1 2.77 18 2.79 29 2.79
25 2.79
8 0.162 0.164 0.001- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.79
22 2.80
9 0.912 0.914 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.79 30 2.79
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.662 0.914 0.001- 15 2.77 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.79 30 2.79
17 2.79
12 0.162 0.664 0.001- 3 2.77 16 2.77 10 2.77 9 2.77 4 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.79
31 2.80
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 2.79 31 2.79
27 2.80
15 0.412 0.164 0.001- 11 2.77 13 2.77 14 2.77 16 2.77 2 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.79 22 2.79
27 2.80
17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.79 1 2.79 11 2.79
18 0.746 0.497 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.496 0.747 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 25 2.77 23 2.77 18 2.77
26 2.77 3 2.79 1 2.79 2 2.80
20 0.996 0.497 0.080- 36 2.76 34 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 35 2.77
18 2.77 16 2.79 10 2.80 5 2.80
21 0.496 0.997 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.246 0.247 0.080- 33 2.76 39 2.76 24 2.77 31 2.77 20 2.77 35 2.77 27 2.77 23 2.77
21 2.77 16 2.79 15 2.80 8 2.80
23 0.246 0.997 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77
22 2.77 8 2.79 2 2.79 4 2.79
24 0.996 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 35 2.78 29 2.78
32 2.78 8 2.79 5 2.79 6 2.80
25 0.496 0.497 0.080- 41 2.76 42 2.76 43 2.76 26 2.77 19 2.77 31 2.77 27 2.77 18 2.77
29 2.77 14 2.79 3 2.79 7 2.79
26 0.246 0.747 0.080- 45 2.76 47 2.76 43 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77
23 2.77 12 2.79 3 2.79 4 2.80
27 0.246 0.497 0.080- 34 2.76 43 2.76 20 2.77 33 2.77 28 2.77 22 2.77 31 2.77 26 2.77
25 2.77 16 2.80 12 2.80 14 2.80
28 0.996 0.747 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 34 2.77 26 2.77 17 2.77 32 2.77
30 2.78 12 2.79 10 2.79 9 2.80
29 0.746 0.247 0.080- 42 2.75 44 2.76 48 2.77 30 2.77 18 2.77 32 2.77 25 2.77 31 2.78
24 2.78 6 2.79 13 2.79 7 2.79
30 0.746 0.997 0.080- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 17 2.77 21 2.77 31 2.77
28 2.78 9 2.79 11 2.79 13 2.79
31 0.495 0.247 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77
29 2.78 15 2.79 14 2.79 13 2.80
32 0.996 0.997 0.080- 46 2.76 48 2.76 47 2.76 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77
24 2.78 9 2.79 4 2.79 6 2.79
33 0.329 0.330 0.157- 35 2.76 22 2.76 31 2.77 34 2.77 27 2.77 43 2.77 39 2.77 37 2.78
42 2.78 49 2.79 50 2.80 51 2.81
34 0.080 0.580 0.157- 27 2.76 20 2.76 35 2.76 33 2.77 28 2.77 47 2.77 43 2.77 40 2.77
36 2.78 53 2.79 55 2.79 51 2.82
35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 20 2.77 24 2.78 46 2.78
44 2.78 51 2.79 58 2.79 57 2.80
36 0.829 0.580 0.157- 20 2.76 18 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.81
37 0.580 0.080 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.78 38 2.78
39 2.78 50 2.79 56 2.81 52 2.82
38 0.580 0.830 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 45 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.330 0.080 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.829 0.830 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.80 56 2.80
41 0.580 0.579 0.157- 25 2.76 18 2.76 19 2.77 42 2.77 43 2.77 44 2.77 36 2.77 38 2.78
45 2.78 64 2.80 62 2.81 60 2.81
42 0.580 0.330 0.157- 29 2.75 31 2.76 25 2.76 48 2.77 37 2.77 41 2.77 44 2.77 43 2.77
33 2.78 49 2.78 60 2.82 52 2.83
43 0.330 0.580 0.157- 27 2.76 25 2.76 26 2.77 41 2.77 34 2.77 33 2.77 45 2.77 47 2.77
42 2.77 53 2.78 49 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 18 2.77 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 59 2.81 60 2.81
45 0.329 0.830 0.157- 19 2.76 26 2.76 23 2.77 39 2.77 43 2.77 47 2.77 46 2.77 38 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.079 0.830 0.157- 28 2.76 26 2.76 32 2.76 40 2.77 34 2.77 45 2.77 46 2.77 43 2.77
48 2.77 53 2.78 54 2.80 63 2.80
48 0.829 0.080 0.157- 30 2.76 32 2.76 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.77 59 2.80 54 2.80 52 2.81
49 0.416 0.411 0.236- 65 2.72 52 2.75 60 2.76 62 2.78 42 2.78 50 2.78 33 2.79 43 2.80
51 2.80 53 2.81
50 0.414 0.161 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.78 51 2.79 37 2.79 39 2.79
33 2.80
51 0.162 0.412 0.237- 58 2.78 57 2.78 55 2.79 50 2.79 35 2.79 49 2.80 53 2.80 33 2.81
34 2.82
52 0.664 0.162 0.237- 49 2.75 54 2.76 59 2.77 60 2.77 50 2.77 56 2.77 48 2.81 37 2.82
42 2.83
53 0.163 0.665 0.236- 63 2.75 68 2.76 54 2.76 62 2.77 47 2.78 43 2.78 34 2.79 55 2.80
51 2.80 49 2.81
54 0.913 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80
40 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.78 51 2.79 40 2.79 34 2.79
53 2.80
56 0.663 0.912 0.236- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80
37 2.81
57 0.163 0.161 0.236- 63 2.75 59 2.77 61 2.77 50 2.78 51 2.78 58 2.79 46 2.79 39 2.80
35 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.78 55 2.78 57 2.79 35 2.79 44 2.79
36 2.81
59 0.913 0.162 0.236- 58 2.77 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 52 2.77 62 2.77 44 2.81 41 2.81
42 2.82
61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.663 0.237- 66 2.44 64 2.76 61 2.76 53 2.77 60 2.77 63 2.77 49 2.78 41 2.81
43 2.81 45 2.82
63 0.163 0.913 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.80
46 2.81
64 0.663 0.662 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.531 0.364 0.321- 69 1.17 66 1.89 49 2.72
66 0.431 0.559 0.312- 69 1.14 65 1.89 62 2.44
67 0.256 0.479 0.324- 70 0.99 68 1.53
68 0.108 0.604 0.323- 70 0.96 67 1.53 53 2.76
69 0.426 0.468 0.329- 66 1.14 65 1.17
70 0.160 0.506 0.315- 68 0.96 67 0.99
71 0.604 0.409 0.386-
72 0.296 0.553 0.399-
73 0.447 0.442 0.396-
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)
0.662402520 0.663903640 0.000824570
0.412453720 0.913810190 0.000774850
0.412479210 0.663869090 0.000851970
0.162455930 0.913916210 0.000761660
0.912459040 0.413781770 0.000839950
0.912440870 0.163847650 0.000788260
0.662477580 0.413838380 0.000776760
0.162399670 0.163854480 0.000820740
0.912413130 0.913928630 0.000836770
0.912391860 0.663905510 0.000829420
0.662429220 0.913845940 0.000803020
0.162443600 0.663877560 0.000848270
0.662531270 0.163784930 0.000799600
0.412513200 0.413831510 0.000851470
0.412497080 0.163816430 0.000842670
0.162459730 0.413831850 0.000809890
0.745854930 0.747008040 0.079576210
0.745886390 0.497116380 0.079545840
0.495832490 0.747124150 0.079653970
0.996150960 0.497080840 0.079728540
0.495746130 0.997067390 0.079567980
0.245743810 0.247409550 0.079703940
0.245899670 0.997162170 0.079504920
0.996124420 0.247412390 0.079737260
0.495639770 0.497234980 0.079604590
0.245831300 0.747038940 0.079628320
0.245647770 0.497107110 0.079752940
0.996059430 0.746720820 0.079636820
0.745885940 0.247093720 0.079564120
0.745834890 0.997118710 0.079594150
0.495423650 0.247292980 0.079645430
0.995973860 0.996911620 0.079596000
0.329072600 0.330118990 0.157378300
0.079644510 0.579822640 0.157308740
0.080248990 0.330304450 0.157702270
0.829398840 0.579669050 0.156972450
0.579686990 0.080073450 0.156990470
0.579544240 0.829803600 0.157009750
0.329548350 0.079655860 0.156979780
0.829490680 0.830034530 0.156878650
0.579597420 0.579461020 0.157108340
0.579828370 0.329655470 0.156869220
0.329574910 0.579806260 0.157253630
0.829604820 0.329677170 0.156982810
0.329337630 0.829928530 0.156985650
0.079200890 0.079984540 0.156894500
0.079368690 0.829838260 0.157068760
0.829336320 0.080073010 0.157118920
0.415827210 0.411149660 0.235799280
0.414215630 0.160774680 0.236000590
0.162451180 0.412458310 0.237004160
0.663508430 0.162401530 0.236899510
0.163017860 0.664908190 0.235640160
0.912575620 0.913067280 0.236136920
0.910857240 0.663752440 0.235595960
0.663061290 0.912387710 0.236141410
0.163413020 0.161020960 0.236062310
0.912066480 0.412374690 0.236123030
0.913301880 0.162292910 0.236212340
0.663775720 0.412227620 0.236661070
0.413510630 0.911886800 0.236188920
0.414014780 0.662656280 0.236673300
0.163472120 0.912617990 0.236128960
0.662949440 0.662410710 0.236265320
0.530518370 0.364120570 0.321484590
0.430758430 0.558910750 0.311976880
0.256069560 0.479128100 0.324230830
0.108393320 0.603940140 0.322562940
0.426196970 0.468212350 0.328656560
0.160116660 0.506035060 0.315278440
0.604425290 0.409410700 0.386412720
0.295811010 0.553136180 0.398744270
0.446588760 0.441587370 0.396297800
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)
0.66240252 0.66390364 0.00082457
0.41245372 0.91381019 0.00077485
0.41247921 0.66386909 0.00085197
0.16245593 0.91391621 0.00076166
0.91245904 0.41378177 0.00083995
0.91244087 0.16384765 0.00078826
0.66247758 0.41383838 0.00077676
0.16239967 0.16385448 0.00082074
0.91241313 0.91392863 0.00083677
0.91239186 0.66390551 0.00082942
0.66242922 0.91384594 0.00080302
0.16244360 0.66387756 0.00084827
0.66253127 0.16378493 0.00079960
0.41251320 0.41383151 0.00085147
0.41249708 0.16381643 0.00084267
0.16245973 0.41383185 0.00080989
0.74585493 0.74700804 0.07957621
0.74588639 0.49711638 0.07954584
0.49583249 0.74712415 0.07965397
0.99615096 0.49708084 0.07972854
0.49574613 0.99706739 0.07956798
0.24574381 0.24740955 0.07970394
0.24589967 0.99716217 0.07950492
0.99612442 0.24741239 0.07973726
0.49563977 0.49723498 0.07960459
0.24583130 0.74703894 0.07962832
0.24564777 0.49710711 0.07975294
0.99605943 0.74672082 0.07963682
0.74588594 0.24709372 0.07956412
0.74583489 0.99711871 0.07959415
0.49542365 0.24729298 0.07964543
0.99597386 0.99691162 0.07959600
0.32907260 0.33011899 0.15737830
0.07964451 0.57982264 0.15730874
0.08024899 0.33030445 0.15770227
0.82939884 0.57966905 0.15697245
0.57968699 0.08007345 0.15699047
0.57954424 0.82980360 0.15700975
0.32954835 0.07965586 0.15697978
0.82949068 0.83003453 0.15687865
0.57959742 0.57946102 0.15710834
0.57982837 0.32965547 0.15686922
0.32957491 0.57980626 0.15725363
0.82960482 0.32967717 0.15698281
0.32933763 0.82992853 0.15698565
0.07920089 0.07998454 0.15689450
0.07936869 0.82983826 0.15706876
0.82933632 0.08007301 0.15711892
0.41582721 0.41114966 0.23579928
0.41421563 0.16077468 0.23600059
0.16245118 0.41245831 0.23700416
0.66350843 0.16240153 0.23689951
0.16301786 0.66490819 0.23564016
0.91257562 0.91306728 0.23613692
0.91085724 0.66375244 0.23559596
0.66306129 0.91238771 0.23614141
0.16341302 0.16102096 0.23606231
0.91206648 0.41237469 0.23612303
0.91330188 0.16229291 0.23621234
0.66377572 0.41222762 0.23666107
0.41351063 0.91188680 0.23618892
0.41401478 0.66265628 0.23667330
0.16347212 0.91261799 0.23612896
0.66294944 0.66241071 0.23626532
0.53051837 0.36412057 0.32148459
0.43075843 0.55891075 0.31197688
0.25606956 0.47912810 0.32423083
0.10839332 0.60394014 0.32256294
0.42619697 0.46821235 0.32865656
0.16011666 0.50603506 0.31527844
0.60442529 0.40941070 0.38641272
0.29581101 0.55313618 0.39874427
0.44658876 0.44158737 0.39629780
position of ions in cartesian coordinates (Angst):
11.02430624 6.37449507 0.02395575
9.63849339 8.77398195 0.02251126
8.25324015 6.37416334 0.02475178
6.86738079 8.77499990 0.02212806
12.41011976 3.97294079 0.02440257
11.02442117 1.57318920 0.02290085
9.63891431 3.97348434 0.02256675
2.70882780 1.57325478 0.02384448
15.18214957 8.77511915 0.02431019
13.79592324 6.37451303 0.02409665
12.41014475 8.77432520 0.02332967
5.48116749 6.37424466 0.02464429
8.25335092 1.57258699 0.02323031
6.86754633 3.97341837 0.02473726
5.48142166 1.57288944 0.02448160
4.09523058 3.97342164 0.02352926
12.41021974 7.17242501 2.31188079
11.02530677 4.77308110 2.31099847
9.63888978 7.17353984 2.31413991
13.79976783 4.77273986 2.31630635
11.02348002 9.57337900 2.31164169
4.09603919 2.37551184 2.31559166
8.25398289 9.57428903 2.30980965
12.41544917 2.37553911 2.31655969
8.25150515 4.77421984 2.31270530
6.86667942 7.17272169 2.31339472
5.47916019 4.77299209 2.31701523
15.18261964 7.16966725 2.31364166
9.63931382 2.37247939 2.31152955
13.79647340 9.57387175 2.31240199
6.86356822 2.37439259 2.31389180
16.56859097 9.57188337 2.31245574
5.47839268 3.16964955 4.57221912
4.09722812 5.56718828 4.57019824
2.72073847 3.17143025 4.58163123
12.40882744 5.56571358 4.56042820
6.87081438 0.76882816 4.56095173
11.02532287 7.96738960 4.56151186
4.09523759 0.76481865 4.56064116
13.79773402 7.96960689 4.55770309
9.63815105 5.56371617 4.56437614
8.25592715 3.16519905 4.55742912
6.86809049 5.56703100 4.56859716
11.02529378 3.16540740 4.56072919
8.25199993 7.96858912 4.56081170
1.32148254 0.76797449 4.55816357
5.48011907 7.96772239 4.56322624
9.63864892 0.76882393 4.56468351
6.88942172 3.94766849 6.85053770
5.48361327 1.54368397 6.85638624
4.08752164 3.96023354 6.88554237
8.25651579 1.55930423 6.88250204
5.49324749 6.38414030 6.84591488
15.17917623 8.76684887 6.86034696
13.77806053 6.37304332 6.84463077
12.40906883 8.76032395 6.86047740
2.70435523 1.54604863 6.85817936
12.39796742 3.95943066 6.85994342
11.02534848 1.55826131 6.86253809
9.64437749 3.95801856 6.87557478
9.63954903 8.75551445 6.86185768
8.26354171 6.36251850 6.87593009
6.87145057 8.76253500 6.86011570
11.02209391 6.36016065 6.86407729
7.90028768 3.49611697 9.33990258
7.87406878 5.36640200 9.06368068
5.49503979 4.60036597 9.41968748
4.54965742 5.79875333 9.37123125
7.32071434 4.49555800 9.54826561
4.58037703 4.85871413 9.15959896
8.97074980 3.93097180 11.22622133
6.34590929 5.31095725 11.58448260
7.39920183 4.23991728 11.51340674
--------------------------------------------------------------------------------------------------------
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 4652 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4218223E+04 (-0.2537642E+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 242,
dipolmoment 0.000000 0.000000 -0.000308 electrons x Angstroem
Tr[quadrupol] -14400.573809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001062 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65333337
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403598.36679610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11549837
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00176995
eigenvalues EBANDS = 2481.57516985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.22308077 eV
energy without entropy = 4218.22485072 energy(sigma->0) = 4218.22367076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4319594E+04 (-0.3917576E+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 242,
dipolmoment 0.000000 0.000000 -0.000308 electrons x Angstroem
Tr[quadrupol] -14400.573809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001062 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65333337
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403598.36679610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11549837
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00093379
eigenvalues EBANDS = -1838.01991556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37116847 eV
energy without entropy = -101.37023469 energy(sigma->0) = -101.37085721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.3232353E+03 (-0.3015128E+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 242,
dipolmoment 0.000000 0.000000 -0.000308 electrons x Angstroem
Tr[quadrupol] -14400.573809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001062 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65333337
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403598.36679610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11549837
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01118871
eigenvalues EBANDS = -2161.26731831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.60644872 eV
energy without entropy = -424.61763744 energy(sigma->0) = -424.61017830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.8638895E+01 (-0.8528732E+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 242,
dipolmoment 0.000000 0.000000 -0.000308 electrons x Angstroem
Tr[quadrupol] -14400.573809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001062 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65333337
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403598.36679610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11549837
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01231398
eigenvalues EBANDS = -2169.90733818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.24534333 eV
energy without entropy = -433.25765731 energy(sigma->0) = -433.24944799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2939220E+00 (-0.2932555E+00)
number of electron 674.0000013 magnetization 69.8750314
augmentation part 188.1938431 magnetization 53.5913403
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.000308 electrons x Angstroem
Tr[quadrupol] -14400.573809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97589E+01 rms(broyden)= 0.97585E+01
rms(prec ) = 0.98385E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65333337
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403598.36679610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11549837
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01258685
eigenvalues EBANDS = -2170.20153309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.53926536 eV
energy without entropy = -433.55185222 energy(sigma->0) = -433.54346098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9657
total energy-change (2. order) : 0.3938439E+02 (-0.1061762E+02)
number of electron 674.0000014 magnetization 67.7757606
augmentation part 200.2247393 magnetization 51.5688126
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.066293 electrons x Angstroem
Tr[quadrupol] -14385.868972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033262 eV
added-field ion interaction 15.411219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78813E+01 rms(broyden)= 0.78802E+01
rms(prec ) = 0.86712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7446
0.7446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.03022739
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402713.92840286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18317357
PAW double counting = 51858.42159508 -50150.35340611
entropy T*S EENTRO = 0.02218583
eigenvalues EBANDS = -2944.92596964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.15487522 eV
energy without entropy = -394.17706105 energy(sigma->0) = -394.16227050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.4138351E+03 (-0.3985214E+02)
number of electron 674.0000012 magnetization 66.4480839
augmentation part 181.8026371 magnetization 46.6103517
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -7.002871 electrons x Angstroem
Tr[quadrupol] -14398.888059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.434664 eV
added-field ion interaction -331.045395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14615E+02 rms(broyden)= 0.14614E+02
rms(prec ) = 0.20078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5125
0.8903 0.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1021.17221137
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403627.78625543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.69820079
PAW double counting = 54704.52869497 -53019.39794535
entropy T*S EENTRO = -0.00757505
eigenvalues EBANDS = -2064.59299071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -807.98993789 eV
energy without entropy = -807.98236283 energy(sigma->0) = -807.98741287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10001
total energy-change (2. order) : 0.3222940E+03 (-0.1094806E+02)
number of electron 674.0000013 magnetization 62.9206072
augmentation part 194.5686308 magnetization 51.3838420
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.127791 electrons x Angstroem
Tr[quadrupol] -14408.562163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037210 eV
added-field ion interaction 49.948966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90631E+01 rms(broyden)= 0.90628E+01
rms(prec ) = 0.10173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5834
1.3034 0.3017 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.56402738
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403488.79206225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34233444
PAW double counting = 56304.20564891 -54640.61610366
entropy T*S EENTRO = -0.01771169
eigenvalues EBANDS = -2240.77782383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -485.69596917 eV
energy without entropy = -485.67825748 energy(sigma->0) = -485.69006527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) : 0.7285032E+02 (-0.6792289E+01)
number of electron 674.0000013 magnetization 59.6292280
augmentation part 200.2989456 magnetization 49.8372681
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.580639 electrons x Angstroem
Tr[quadrupol] -14382.398803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009863 eV
added-field ion interaction -20.518826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58597E+01 rms(broyden)= 0.58595E+01
rms(prec ) = 0.77751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
1.8417 0.6132 0.3204 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.12358221
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402732.22974213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.54766046
PAW double counting = 59841.35864246 -58216.12330478
entropy T*S EENTRO = -0.01426047
eigenvalues EBANDS = -2822.90395237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84565309 eV
energy without entropy = -412.83139262 energy(sigma->0) = -412.84089960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) : 0.3334248E+02 (-0.3483325E+01)
number of electron 674.0000013 magnetization 57.8571099
augmentation part 200.0740768 magnetization 42.9519669
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.982136 electrons x Angstroem
Tr[quadrupol] -14405.770526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.114938 eV
added-field ion interaction -52.303652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39171E+01 rms(broyden)= 0.39169E+01
rms(prec ) = 0.55363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
1.9287 0.5721 0.5721 0.2963 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.23368017
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403275.25291201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.48212730
PAW double counting = 61202.55514597 -59578.38395563
entropy T*S EENTRO = -0.01475840
eigenvalues EBANDS = -2218.51821791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.50316898 eV
energy without entropy = -379.48841058 energy(sigma->0) = -379.49824952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) : 0.6416897E+01 (-0.1727750E+01)
number of electron 674.0000014 magnetization 56.4882599
augmentation part 200.5273429 magnetization 38.3981964
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.517555 electrons x Angstroem
Tr[quadrupol] -14414.190085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007836 eV
added-field ion interaction -19.833729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33090E+01 rms(broyden)= 0.33084E+01
rms(prec ) = 0.39953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
2.0975 0.5652 0.5652 0.1188 0.3610 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.81070584
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403442.87725520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77752024
PAW double counting = 61630.79946886 -60007.39453240
entropy T*S EENTRO = 0.01515320
eigenvalues EBANDS = -2075.61305452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.08627245 eV
energy without entropy = -373.10142565 energy(sigma->0) = -373.09132352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10114
total energy-change (2. order) :-0.7163765E+00 (-0.7249612E+00)
number of electron 674.0000013 magnetization 55.1977821
augmentation part 200.4587148 magnetization 40.4178033
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.227184 electrons x Angstroem
Tr[quadrupol] -14409.010811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001510 eV
added-field ion interaction 9.383979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27442E+01 rms(broyden)= 0.27441E+01
rms(prec ) = 0.34207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
2.0606 0.5944 0.5944 0.5048 0.4732 0.1187 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.03474015
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403319.02873334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.45323096
PAW double counting = 61998.33753574 -60380.39597287
entropy T*S EENTRO = 0.00455894
eigenvalues EBANDS = -2221.60373007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.80264896 eV
energy without entropy = -373.80720791 energy(sigma->0) = -373.80416861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) : 0.4091619E+01 (-0.2246588E+00)
number of electron 674.0000014 magnetization 54.1139291
augmentation part 200.9328852 magnetization 38.0409246
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.707459 electrons x Angstroem
Tr[quadrupol] -14401.487410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014642 eV
added-field ion interaction 20.778885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19919E+01 rms(broyden)= 0.19919E+01
rms(prec ) = 0.25830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
2.0558 0.6997 0.6997 0.4992 0.4992 0.1187 0.3231 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.41651434
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403151.73358992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99361596
PAW double counting = 61694.13891221 -60075.40912933
entropy T*S EENTRO = -0.00739638
eigenvalues EBANDS = -2397.50567806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.71102966 eV
energy without entropy = -369.70363328 energy(sigma->0) = -369.70856420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) :-0.1261069E+01 (-0.1570759E+00)
number of electron 674.0000014 magnetization 52.1277230
augmentation part 201.0003804 magnetization 36.9506085
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.875088 electrons x Angstroem
Tr[quadrupol] -14396.364721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022403 eV
added-field ion interaction 20.480477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14701E+01 rms(broyden)= 0.14700E+01
rms(prec ) = 0.16975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
2.0310 0.8583 0.8583 0.5362 0.5362 0.1187 0.3413 0.2519 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.11034545
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403050.14317219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.19874241
PAW double counting = 61629.55432511 -60010.91825665
entropy T*S EENTRO = -0.01347707
eigenvalues EBANDS = -2497.15632746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.97209887 eV
energy without entropy = -370.95862180 energy(sigma->0) = -370.96760651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10525
total energy-change (2. order) :-0.5584192E+01 (-0.1722450E+00)
number of electron 674.0000013 magnetization 50.8849633
augmentation part 201.0604638 magnetization 35.1990763
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.999409 electrons x Angstroem
Tr[quadrupol] -14390.894950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029220 eV
added-field ion interaction 23.390075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12359E+01 rms(broyden)= 0.12357E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
1.9666 0.8617 0.8617 0.6543 0.6543 0.3993 0.3993 0.1187 0.2591 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.01312587
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402952.19073208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35582717
PAW double counting = 61572.49585490 -59953.53865368
entropy T*S EENTRO = -0.00891892
eigenvalues EBANDS = -2599.07851555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.55629077 eV
energy without entropy = -376.54737184 energy(sigma->0) = -376.55331779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.4106403E+01 (-0.1371861E+00)
number of electron 674.0000013 magnetization 48.1847504
augmentation part 200.5316236 magnetization 32.6703237
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.782658 electrons x Angstroem
Tr[quadrupol] -14393.581121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017920 eV
added-field ion interaction 18.317262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92781E+00 rms(broyden)= 0.92762E+00
rms(prec ) = 0.95091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
1.8611 1.2582 1.2582 0.7214 0.7214 0.5188 0.1187 0.3266 0.3266 0.2628
0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.95161239
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403024.47880950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44547748
PAW double counting = 61498.84070232 -59877.88974807
entropy T*S EENTRO = -0.00865765
eigenvalues EBANDS = -2524.91899200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.66269351 eV
energy without entropy = -380.65403586 energy(sigma->0) = -380.65980762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11300
total energy-change (2. order) :-0.6164718E+01 (-0.2163691E+00)
number of electron 674.0000013 magnetization 46.2104750
augmentation part 200.2150960 magnetization 31.4153198
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.747787 electrons x Angstroem
Tr[quadrupol] -14394.607543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016359 eV
added-field ion interaction 35.349980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83818E+00 rms(broyden)= 0.83815E+00
rms(prec ) = 0.86541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
1.7869 1.4706 1.4706 0.7037 0.7037 0.5437 0.4097 0.4097 0.1187 0.2623
0.2759 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.98589200
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403053.76450601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.62223378
PAW double counting = 61436.93271785 -59814.98614664
entropy T*S EENTRO = -0.00630286
eigenvalues EBANDS = -2516.00702132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.82741167 eV
energy without entropy = -386.82110881 energy(sigma->0) = -386.82531072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10529
total energy-change (2. order) :-0.2858347E+01 (-0.7665803E-01)
number of electron 674.0000013 magnetization 44.3550822
augmentation part 200.2287924 magnetization 30.0825425
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.843834 electrons x Angstroem
Tr[quadrupol] -14392.902897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020831 eV
added-field ion interaction 49.961121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75901E+00 rms(broyden)= 0.75899E+00
rms(prec ) = 0.84077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
1.9235 1.9235 0.7566 0.7566 0.8283 0.8283 0.5461 0.1187 0.4190 0.3549
0.2515 0.2515 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.59256039
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403011.30821094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.76717385
PAW double counting = 61404.75868881 -59783.32381171
entropy T*S EENTRO = -0.00452592
eigenvalues EBANDS = -2573.56335492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.68575892 eV
energy without entropy = -389.68123300 energy(sigma->0) = -389.68425028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.2531149E+01 (-0.5762325E-01)
number of electron 674.0000013 magnetization 42.9411525
augmentation part 200.2342728 magnetization 29.4127103
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.883553 electrons x Angstroem
Tr[quadrupol] -14392.446547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022838 eV
added-field ion interaction 57.585121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78684E+00 rms(broyden)= 0.78684E+00
rms(prec ) = 0.90989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
2.0384 2.0384 0.8748 0.8748 0.7649 0.7649 0.5331 0.5331 0.1187 0.3175
0.3175 0.2672 0.1922 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.21455358
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402995.39151232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.17269308
PAW double counting = 61337.63838027 -59716.04227516
entropy T*S EENTRO = -0.01044064
eigenvalues EBANDS = -2598.19402800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.21690766 eV
energy without entropy = -392.20646702 energy(sigma->0) = -392.21342745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10678
total energy-change (2. order) :-0.1662012E+01 (-0.3075561E-01)
number of electron 674.0000013 magnetization 39.8107681
augmentation part 200.1965145 magnetization 26.6936462
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.863655 electrons x Angstroem
Tr[quadrupol] -14392.872338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021821 eV
added-field ion interaction 56.288240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69683E+00 rms(broyden)= 0.69682E+00
rms(prec ) = 0.80239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7544
2.2749 2.2749 1.1694 1.1694 0.7054 0.7054 0.6181 0.6181 0.3707 0.3707
0.1187 0.2621 0.2540 0.1906 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.91869007
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403004.68157795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.04364691
PAW double counting = 61289.60821199 -59667.59530804
entropy T*S EENTRO = -0.01627278
eigenvalues EBANDS = -2588.55203150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.87891976 eV
energy without entropy = -393.86264698 energy(sigma->0) = -393.87349550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11968
total energy-change (2. order) :-0.3181699E+01 (-0.9672586E-01)
number of electron 674.0000013 magnetization 35.5703431
augmentation part 200.1335011 magnetization 23.6492925
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.822949 electrons x Angstroem
Tr[quadrupol] -14393.747518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019813 eV
added-field ion interaction 51.179898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62570E+00 rms(broyden)= 0.62569E+00
rms(prec ) = 0.70476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
2.6981 2.4420 1.3057 1.3057 0.7087 0.7087 0.6917 0.6041 0.4069 0.4069
0.1187 0.3126 0.2624 0.2499 0.1917 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.81235666
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403023.21307325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.92082802
PAW double counting = 61223.59479166 -59601.11573791
entropy T*S EENTRO = -0.02220298
eigenvalues EBANDS = -2566.43330228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.06061857 eV
energy without entropy = -397.03841559 energy(sigma->0) = -397.05321758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12458
total energy-change (2. order) :-0.3938887E+01 (-0.1213758E+00)
number of electron 674.0000013 magnetization 32.1841312
augmentation part 200.0916053 magnetization 21.7840663
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.748842 electrons x Angstroem
Tr[quadrupol] -14394.354163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016405 eV
added-field ion interaction 37.634134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53388E+00 rms(broyden)= 0.53387E+00
rms(prec ) = 0.60344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
3.3655 2.3325 1.4376 1.4376 0.7187 0.7187 0.6497 0.6497 0.5587 0.1187
0.3756 0.3487 0.3487 0.2604 0.2414 0.1913 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.27000028
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403036.27973884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.97578498
PAW double counting = 61157.03570526 -59534.34140435
entropy T*S EENTRO = -0.01859328
eigenvalues EBANDS = -2541.03698101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.99950542 eV
energy without entropy = -400.98091214 energy(sigma->0) = -400.99330766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11886
total energy-change (2. order) :-0.3072513E+01 (-0.6660588E-01)
number of electron 674.0000013 magnetization 29.3192465
augmentation part 200.0243697 magnetization 20.0974948
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.641363 electrons x Angstroem
Tr[quadrupol] -14395.551890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012034 eV
added-field ion interaction 30.319045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47387E+00 rms(broyden)= 0.47387E+00
rms(prec ) = 0.52142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8575
4.1480 2.2597 1.5375 1.5375 0.7267 0.7267 0.6775 0.6775 0.5466 0.5466
0.3753 0.3753 0.1187 0.2813 0.2616 0.2446 0.1915 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.95928235
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403050.67181928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.51217260
PAW double counting = 61102.45324261 -59479.51984870
entropy T*S EENTRO = -0.01643287
eigenvalues EBANDS = -2520.18433653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07201828 eV
energy without entropy = -404.05558542 energy(sigma->0) = -404.06654066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11901
total energy-change (2. order) :-0.2191494E+01 (-0.4832727E-01)
number of electron 674.0000013 magnetization 25.0948769
augmentation part 199.9713752 magnetization 16.9765079
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.596065 electrons x Angstroem
Tr[quadrupol] -14397.710685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010394 eV
added-field ion interaction 51.297174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47944E+00 rms(broyden)= 0.47943E+00
rms(prec ) = 0.51186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
4.9726 2.2149 1.6039 1.6039 0.7265 0.7265 0.7681 0.7681 0.6021 0.6021
0.3850 0.3850 0.1187 0.2978 0.2625 0.2458 0.1911 0.2013 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.93905089
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403061.27570785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76368321
PAW double counting = 61063.23514125 -59440.19230891
entropy T*S EENTRO = -0.02039185
eigenvalues EBANDS = -2531.10870104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.26351278 eV
energy without entropy = -406.24312093 energy(sigma->0) = -406.25671550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12599
total energy-change (2. order) :-0.2372807E+01 (-0.7862257E-01)
number of electron 674.0000013 magnetization 22.1040648
augmentation part 199.9228700 magnetization 15.8164916
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.501402 electrons x Angstroem
Tr[quadrupol] -14399.228498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007355 eV
added-field ion interaction 50.630462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48379E+00 rms(broyden)= 0.48378E+00
rms(prec ) = 0.51506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8831
5.2726 2.2559 1.6450 1.6450 0.8164 0.8164 0.7075 0.7075 0.6141 0.6141
0.3953 0.3953 0.1187 0.2949 0.2949 0.2562 0.2415 0.1912 0.2051 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.27537860
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403069.83008092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82060894
PAW double counting = 61014.51942365 -59391.47477550
entropy T*S EENTRO = -0.02964378
eigenvalues EBANDS = -2522.31295242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.63631989 eV
energy without entropy = -408.60667611 energy(sigma->0) = -408.62643863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.1163319E+01 (-0.3029176E-01)
number of electron 674.0000013 magnetization 22.3926819
augmentation part 199.8834872 magnetization 17.5909332
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.411185 electrons x Angstroem
Tr[quadrupol] -14400.039395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004946 eV
added-field ion interaction 42.747359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51242E+00 rms(broyden)= 0.51241E+00
rms(prec ) = 0.55394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
5.1641 2.2104 1.6119 1.6119 0.8220 0.8220 0.7199 0.7199 0.6179 0.6179
0.3478 0.3918 0.3918 0.1187 0.3101 0.3101 0.2589 0.2439 0.2039 0.1913
0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.39468390
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403077.00310767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86740596
PAW double counting = 60973.71446433 -59350.52761723
entropy T*S EENTRO = -0.02377771
eigenvalues EBANDS = -2507.61741180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79963871 eV
energy without entropy = -409.77586099 energy(sigma->0) = -409.79171280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) : 0.9444194E-01 (-0.1273741E-02)
number of electron 674.0000013 magnetization 23.4031343
augmentation part 199.8892570 magnetization 18.4575126
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.428281 electrons x Angstroem
Tr[quadrupol] -14399.988855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005366 eV
added-field ion interaction 45.802509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50872E+00 rms(broyden)= 0.50872E+00
rms(prec ) = 0.54914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8568
5.1629 2.2121 1.5995 1.5995 0.9288 0.8729 0.8729 0.7181 0.7181 0.6362
0.6362 0.4225 0.1187 0.3585 0.3585 0.3151 0.2544 0.2452 0.2452 0.2024
0.1916 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.44941403
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403075.73445362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94319525
PAW double counting = 60978.20305205 -59355.05698891
entropy T*S EENTRO = -0.02479480
eigenvalues EBANDS = -2511.88034229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70519677 eV
energy without entropy = -409.68040196 energy(sigma->0) = -409.69693183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) : 0.2264578E+00 (-0.2456027E-02)
number of electron 674.0000013 magnetization 24.7526739
augmentation part 199.9131283 magnetization 19.2835490
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.453859 electrons x Angstroem
Tr[quadrupol] -14399.584355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006026 eV
added-field ion interaction 49.892130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54452E+00 rms(broyden)= 0.54452E+00
rms(prec ) = 0.60256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8959
5.2119 2.0047 2.2787 1.5845 1.5845 0.9538 0.9538 0.7159 0.7159 0.6343
0.6343 0.4176 0.4176 0.3697 0.3697 0.1187 0.2947 0.2725 0.2559 0.2428
0.2034 0.1914 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.53837454
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403069.23519376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11861759
PAW double counting = 60984.59017734 -59361.54970521
entropy T*S EENTRO = -0.02583383
eigenvalues EBANDS = -2522.31089712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47873893 eV
energy without entropy = -409.45290511 energy(sigma->0) = -409.47012766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11065
total energy-change (2. order) : 0.3120279E+00 (-0.2830748E-02)
number of electron 674.0000013 magnetization 28.0179871
augmentation part 199.9145209 magnetization 21.7746203
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.465593 electrons x Angstroem
Tr[quadrupol] -14399.279196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006342 eV
added-field ion interaction 51.182027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54279E+00 rms(broyden)= 0.54279E+00
rms(prec ) = 0.59979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
5.2954 3.9540 2.3375 1.5535 1.5535 1.0494 1.0494 0.7171 0.7171 0.6224
0.6224 0.4920 0.4920 0.3862 0.3862 0.1187 0.2999 0.2708 0.2567 0.2427
0.1915 0.2026 0.2154 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.82795629
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403068.11869203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47074032
PAW double counting = 60974.95130893 -59351.75718961
entropy T*S EENTRO = -0.02849026
eigenvalues EBANDS = -2524.90806616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.16671099 eV
energy without entropy = -409.13822073 energy(sigma->0) = -409.15721424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12796
total energy-change (2. order) : 0.4983851E+00 (-0.9601615E-02)
number of electron 674.0000013 magnetization 32.3221313
augmentation part 199.9086893 magnetization 24.2516319
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.513948 electrons x Angstroem
Tr[quadrupol] -14398.544552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007727 eV
added-field ion interaction 56.497637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52527E+00 rms(broyden)= 0.52527E+00
rms(prec ) = 0.57712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
5.9939 5.3482 2.2474 1.5257 1.5257 1.0681 1.0681 0.7165 0.7165 0.6184
0.6184 0.6019 0.6019 0.4090 0.3743 0.3743 0.1187 0.3065 0.2627 0.2627
0.2436 0.2031 0.1915 0.1805 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.14218085
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403063.84766800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15523297
PAW double counting = 60970.55915846 -59347.15139561
entropy T*S EENTRO = -0.01984275
eigenvalues EBANDS = -2534.90171336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.66832592 eV
energy without entropy = -408.64848317 energy(sigma->0) = -408.66171167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13702
total energy-change (2. order) : 0.6161447E+00 (-0.1413146E-01)
number of electron 674.0000013 magnetization 28.0288161
augmentation part 199.9244970 magnetization 18.3035017
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.608380 electrons x Angstroem
Tr[quadrupol] -14397.527984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010828 eV
added-field ion interaction 68.693566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62143E+00 rms(broyden)= 0.62142E+00
rms(prec ) = 0.67602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9501
5.9783 3.3036 2.2543 1.5509 1.5509 0.9419 1.0931 1.0931 0.7174 0.7174
0.6425 0.6425 0.5760 0.5760 0.3824 0.3824 0.1187 0.3597 0.3042 0.2616
0.2616 0.2438 0.2032 0.1915 0.1798 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.33500898
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403051.54416142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.11631072
PAW double counting = 61015.73495296 -59392.60501528
entropy T*S EENTRO = -0.00823488
eigenvalues EBANDS = -2559.47676382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.05218121 eV
energy without entropy = -408.04394633 energy(sigma->0) = -408.04943625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11811
total energy-change (2. order) :-0.8006661E+00 (-0.7767433E-02)
number of electron 674.0000013 magnetization 17.5985667
augmentation part 199.9113545 magnetization 9.3724302
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.538353 electrons x Angstroem
Tr[quadrupol] -14398.379231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008479 eV
added-field ion interaction 60.786638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58472E+00 rms(broyden)= 0.58471E+00
rms(prec ) = 0.65028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
8.3923 2.7581 2.7581 2.1750 1.6090 1.6090 1.1048 1.1048 0.7182 0.7182
0.6980 0.6980 0.6078 0.6078 0.4959 0.3741 0.3741 0.1187 0.3059 0.3031
0.2619 0.2527 0.2439 0.2032 0.1915 0.1792 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.43042983
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403058.94622865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10285957
PAW double counting = 60970.24734005 -59346.94408925
entropy T*S EENTRO = -0.01722890
eigenvalues EBANDS = -2544.12165149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85284731 eV
energy without entropy = -408.83561842 energy(sigma->0) = -408.84710435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15537
total energy-change (2. order) :-0.1561984E+01 (-0.5394916E-01)
number of electron 674.0000013 magnetization 6.8838781
augmentation part 199.8432600 magnetization 3.4944272
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.207353 electrons x Angstroem
Tr[quadrupol] -14400.154017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001258 eV
added-field ion interaction 12.895454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73179E+00 rms(broyden)= 0.73176E+00
rms(prec ) = 0.82940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
11.1317 3.2232 3.2232 2.1966 1.5950 1.5950 1.0926 1.0926 0.7197 0.7197
0.7777 0.7777 0.6181 0.6181 0.4880 0.3732 0.3732 0.1187 0.3192 0.3038
0.2618 0.2441 0.2495 0.2495 0.2032 0.1915 0.1796 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.54646756
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403086.03249608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44261128
PAW double counting = 60903.29265609 -59279.95550098
entropy T*S EENTRO = -0.00647509
eigenvalues EBANDS = -2469.09781514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41483083 eV
energy without entropy = -410.40835574 energy(sigma->0) = -410.41267247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15500
total energy-change (2. order) :-0.6864362E+00 (-0.4311899E-01)
number of electron 674.0000013 magnetization 3.8761526
augmentation part 199.7884493 magnetization 2.7487269
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.048377 electrons x Angstroem
Tr[quadrupol] -14403.852668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 3.874634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40571E+00 rms(broyden)= 0.40568E+00
rms(prec ) = 0.42794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
12.8209 3.1277 3.1277 2.1245 1.6227 1.6227 0.9889 0.9889 0.8515 0.8515
0.7204 0.7204 0.5865 0.5865 0.1187 0.4118 0.3862 0.3862 0.3191 0.3191
0.3374 0.3047 0.2606 0.2511 0.2435 0.2032 0.1915 0.1793 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52683639
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403125.03795122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66236466
PAW double counting = 60832.73183927 -59209.14261365
entropy T*S EENTRO = 0.00970715
eigenvalues EBANDS = -2421.24717119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10126706 eV
energy without entropy = -411.11097421 energy(sigma->0) = -411.10450278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12968
total energy-change (2. order) :-0.7355910E+00 (-0.8572126E-02)
number of electron 674.0000013 magnetization 5.2129844
augmentation part 199.8305838 magnetization 4.6807374
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.080984 electrons x Angstroem
Tr[quadrupol] -14404.680298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -4.069955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35724E+00 rms(broyden)= 0.35724E+00
rms(prec ) = 0.38781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
13.0798 2.9732 2.9732 2.0206 1.6858 1.6858 0.9173 0.9173 0.8464 0.8464
0.7220 0.7220 0.6638 0.6638 0.5376 0.5376 0.4141 0.3746 0.3746 0.1187
0.3154 0.3032 0.2622 0.2505 0.2445 0.2316 0.2032 0.1915 0.1794 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58212392
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403128.61816344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89084741
PAW double counting = 60839.09795512 -59215.82641969
entropy T*S EENTRO = 0.00214380
eigenvalues EBANDS = -2409.36106667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83685803 eV
energy without entropy = -411.83900183 energy(sigma->0) = -411.83757263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.2238459E+00 (-0.3992653E-02)
number of electron 674.0000013 magnetization 5.9413492
augmentation part 199.8770905 magnetization 5.2188764
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.080873 electrons x Angstroem
Tr[quadrupol] -14404.301830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -2.857916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30858E+00 rms(broyden)= 0.30858E+00
rms(prec ) = 0.34538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
14.7619 3.0513 3.0513 1.8791 1.8112 1.8112 1.1247 1.1247 1.0297 1.0297
0.7183 0.7183 0.7116 0.7116 0.5685 0.5685 0.5008 0.3727 0.3727 0.1187
0.3224 0.3036 0.2819 0.2581 0.2572 0.2436 0.2032 0.1915 0.1794 0.1746
0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79416400
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403119.25670829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62053117
PAW double counting = 60886.38530360 -59263.57952362
entropy T*S EENTRO = 0.00475300
eigenvalues EBANDS = -2419.42494529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.06070391 eV
energy without entropy = -412.06545691 energy(sigma->0) = -412.06228824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12737
total energy-change (2. order) :-0.3878805E+00 (-0.8589483E-02)
number of electron 674.0000013 magnetization 1.9698355
augmentation part 199.9104650 magnetization 1.1635097
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.049739 electrons x Angstroem
Tr[quadrupol] -14404.441426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -1.312496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24782E+00 rms(broyden)= 0.24781E+00
rms(prec ) = 0.26073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
17.8476 2.9274 2.9274 1.9452 1.9452 1.8077 1.1316 1.1316 1.1176 1.1176
0.7195 0.7195 0.7268 0.7268 0.5887 0.5887 0.4412 0.4412 0.3730 0.3730
0.1187 0.3016 0.3016 0.2797 0.2573 0.2553 0.2433 0.2032 0.1915 0.1794
0.1749 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33970227
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403114.29847558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17884428
PAW double counting = 60938.61600870 -59316.23858380
entropy T*S EENTRO = 0.00654526
eigenvalues EBANDS = -2425.44834711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44858445 eV
energy without entropy = -412.45512971 energy(sigma->0) = -412.45076620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12022
total energy-change (2. order) :-0.4191763E+00 (-0.6066969E-02)
number of electron 674.0000013 magnetization 0.1572713
augmentation part 199.9351079 magnetization 0.1260963
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.065748 electrons x Angstroem
Tr[quadrupol] -14405.514838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction -3.696611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17067E+00 rms(broyden)= 0.17067E+00
rms(prec ) = 0.19390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
20.8192 2.7685 2.7685 2.1584 2.1584 1.6347 1.3554 1.3554 1.0670 1.0670
0.7199 0.7199 0.7746 0.7746 0.6657 0.6657 0.5440 0.4854 0.3716 0.3716
0.1187 0.3479 0.3030 0.3030 0.2672 0.2561 0.2561 0.2435 0.2032 0.1915
0.1794 0.1749 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95553338
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403112.52815309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59257866
PAW double counting = 60937.12886655 -59315.00705397
entropy T*S EENTRO = 0.00155543
eigenvalues EBANDS = -2424.40680926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86776077 eV
energy without entropy = -412.86931621 energy(sigma->0) = -412.86827925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) :-0.3337327E+00 (-0.2707393E-02)
number of electron 674.0000013 magnetization -0.3684869
augmentation part 199.9741632 magnetization -0.0578469
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.081102 electrons x Angstroem
Tr[quadrupol] -14405.374956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -5.527791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15816E+00 rms(broyden)= 0.15815E+00
rms(prec ) = 0.16510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
22.3167 2.7313 2.7313 2.2718 2.2718 1.5792 1.4648 1.4648 1.0656 1.0656
0.7198 0.7198 0.8198 0.8198 0.6674 0.6674 0.5940 0.4463 0.1187 0.3676
0.3676 0.3842 0.3369 0.3090 0.2906 0.2649 0.2525 0.2525 0.2430 0.2032
0.1915 0.1794 0.1750 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.12428738
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403099.23577325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09089785
PAW double counting = 60948.74179280 -59326.94962345
entropy T*S EENTRO = 0.00386864
eigenvalues EBANDS = -2435.37266497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20149347 eV
energy without entropy = -413.20536211 energy(sigma->0) = -413.20278302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10977
total energy-change (2. order) :-0.3007865E+00 (-0.1949411E-02)
number of electron 674.0000013 magnetization 0.0473495
augmentation part 200.0018677 magnetization 0.4611995
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.097458 electrons x Angstroem
Tr[quadrupol] -14405.232544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction -6.933341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15157E+00 rms(broyden)= 0.15157E+00
rms(prec ) = 0.15957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
22.3897 2.7649 2.7649 2.2852 2.2852 1.5722 1.4736 1.4736 1.0726 1.0726
0.8392 0.8392 0.7194 0.7194 0.6632 0.6632 0.5992 0.4326 0.4326 0.3947
0.3768 0.3768 0.1187 0.3006 0.3006 0.2744 0.2560 0.2560 0.2433 0.1915
0.2032 0.2050 0.1794 0.1750 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.71865164
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403088.44931681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70165637
PAW double counting = 60962.11567087 -59340.45293684
entropy T*S EENTRO = 0.00442876
eigenvalues EBANDS = -2444.53615549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50227997 eV
energy without entropy = -413.50670873 energy(sigma->0) = -413.50375622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.6994171E-01 (-0.7615059E-03)
number of electron 674.0000013 magnetization 0.8140548
augmentation part 200.0084146 magnetization 1.1390568
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.079560 electrons x Angstroem
Tr[quadrupol] -14404.937138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction -5.897392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11862E+00 rms(broyden)= 0.11861E+00
rms(prec ) = 0.12741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
22.2790 2.8153 2.8153 2.3453 2.3453 1.5233 1.4069 1.4069 1.0871 1.0871
0.9238 0.9238 0.7192 0.7192 0.6935 0.6935 0.6004 0.6004 0.4607 0.4607
0.3703 0.3703 0.1187 0.3066 0.3066 0.3003 0.2624 0.2433 0.2542 0.2526
0.2032 0.1915 0.1794 0.1750 0.1684 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.75469420
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403081.24991606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61073825
PAW double counting = 60967.30419956 -59345.65078500
entropy T*S EENTRO = 0.00334635
eigenvalues EBANDS = -2452.74022051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57222168 eV
energy without entropy = -413.57556803 energy(sigma->0) = -413.57333713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.1102290E+00 (-0.1047736E-02)
number of electron 674.0000013 magnetization 0.9280229
augmentation part 200.0195888 magnetization 1.0633967
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.035558 electrons x Angstroem
Tr[quadrupol] -14404.180147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.635761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88826E-01 rms(broyden)= 0.88825E-01
rms(prec ) = 0.97747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
22.3683 2.8254 2.8254 2.3922 2.3922 1.5960 1.3086 1.3086 1.0804 1.0804
1.0598 1.0598 0.7199 0.7199 0.7264 0.7264 0.6060 0.6060 0.4936 0.4936
0.3686 0.3686 0.1187 0.3427 0.3249 0.3122 0.2863 0.2624 0.2430 0.2509
0.2509 0.2032 0.1915 0.1794 0.1750 0.1690 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01647312
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403063.78949199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44572165
PAW double counting = 60972.58841674 -59350.97577391
entropy T*S EENTRO = 0.00154226
eigenvalues EBANDS = -2473.36506004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68245065 eV
energy without entropy = -413.68399290 energy(sigma->0) = -413.68296473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11062
total energy-change (2. order) :-0.8511132E-01 (-0.8349450E-03)
number of electron 674.0000013 magnetization 1.1002444
augmentation part 200.0383567 magnetization 1.1680893
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.003270 electrons x Angstroem
Tr[quadrupol] -14403.333067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.164358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65944E-01 rms(broyden)= 0.65943E-01
rms(prec ) = 0.70087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
22.2379 2.8465 2.8465 2.3927 2.3927 1.9172 1.3533 1.3533 1.2553 1.2553
1.0307 1.0307 0.7204 0.7204 0.7516 0.7516 0.6458 0.6458 0.5405 0.4571
0.4571 0.3703 0.3703 0.1187 0.3353 0.3009 0.3009 0.2815 0.2602 0.2548
0.2430 0.2473 0.2032 0.1915 0.1794 0.1750 0.1689 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48791222
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403042.59365754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26652800
PAW double counting = 60970.56450677 -59348.99826316
entropy T*S EENTRO = 0.00093410
eigenvalues EBANDS = -2496.89124387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76756197 eV
energy without entropy = -413.76849607 energy(sigma->0) = -413.76787333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) :-0.1295967E+00 (-0.1147368E-02)
number of electron 674.0000013 magnetization 1.6644439
augmentation part 200.0663987 magnetization 1.6495941
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.076425 electrons x Angstroem
Tr[quadrupol] -14402.218834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 4.524942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58853E-01 rms(broyden)= 0.58850E-01
rms(prec ) = 0.68023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
21.9290 2.8444 2.8444 2.6228 2.4837 2.4837 1.4132 1.4132 1.2568 1.2568
1.0553 1.0553 0.7202 0.7202 0.8015 0.8015 0.6533 0.6533 0.5814 0.5814
0.4758 0.1187 0.3702 0.3702 0.3926 0.3095 0.3095 0.3039 0.2712 0.2602
0.2531 0.2429 0.2464 0.2032 0.1915 0.1794 0.1750 0.1689 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.17704229
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -403013.49233856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01874548
PAW double counting = 60968.04859368 -59346.52683391
entropy T*S EENTRO = 0.00052763
eigenvalues EBANDS = -2530.51861677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89715864 eV
energy without entropy = -413.89768627 energy(sigma->0) = -413.89733452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12358
total energy-change (2. order) :-0.8984963E-01 (-0.1672694E-02)
number of electron 674.0000013 magnetization 1.4271324
augmentation part 200.0918432 magnetization 1.2364851
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.177105 electrons x Angstroem
Tr[quadrupol] -14400.516453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000918 eV
added-field ion interaction 9.957504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60695E-01 rms(broyden)= 0.60690E-01
rms(prec ) = 0.67812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
22.1123 3.8466 2.8367 2.8367 2.3830 2.3830 1.4017 1.4017 1.2596 1.2596
1.0478 1.0478 0.8949 0.8949 0.7199 0.7199 0.6778 0.6778 0.6380 0.6380
0.4501 0.4501 0.3698 0.3698 0.1187 0.3478 0.3075 0.3075 0.2943 0.2648
0.2579 0.2544 0.2428 0.2461 0.2032 0.1915 0.1794 0.1750 0.1689 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.60885705
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402976.06603641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81213175
PAW double counting = 60972.95952738 -59351.50544557
entropy T*S EENTRO = 0.00072563
eigenvalues EBANDS = -2573.19248963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98700827 eV
energy without entropy = -413.98773391 energy(sigma->0) = -413.98725015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.1081792E+00 (-0.9337593E-03)
number of electron 674.0000013 magnetization 0.7357977
augmentation part 200.1075946 magnetization 0.5444499
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.246959 electrons x Angstroem
Tr[quadrupol] -14399.158467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001784 eV
added-field ion interaction 13.148079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49352E-01 rms(broyden)= 0.49348E-01
rms(prec ) = 0.52853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
22.3818 4.9648 2.8462 2.8462 2.2970 2.2970 1.3971 1.3971 1.3682 1.3682
1.0423 1.0423 0.7200 0.7200 0.8963 0.8451 0.8451 0.7465 0.6560 0.6560
0.5128 0.5128 0.4011 0.3703 0.3703 0.1187 0.3108 0.3108 0.3032 0.2883
0.2626 0.2544 0.2544 0.2431 0.2451 0.2032 0.1915 0.1794 0.1750 0.1689
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.79856518
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402946.53603200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61774856
PAW double counting = 60976.15691944 -59354.74555738
entropy T*S EENTRO = 0.00026753
eigenvalues EBANDS = -2605.78282034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09518749 eV
energy without entropy = -414.09545502 energy(sigma->0) = -414.09527667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.9328131E-01 (-0.7488778E-03)
number of electron 674.0000013 magnetization 0.3653656
augmentation part 200.1221203 magnetization 0.2794512
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.300734 electrons x Angstroem
Tr[quadrupol] -14397.751252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002646 eV
added-field ion interaction 9.730166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36624E-01 rms(broyden)= 0.36621E-01
rms(prec ) = 0.39010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
22.3264 6.4019 2.8440 2.8440 2.2723 2.2723 1.9951 1.3880 1.3880 1.1488
1.1488 1.0436 1.0436 0.8578 0.8578 0.7200 0.7200 0.7131 0.6657 0.6657
0.6144 0.4638 0.4638 0.3701 0.3701 0.1187 0.3699 0.3113 0.3113 0.3048
0.2789 0.2611 0.2538 0.2493 0.2429 0.2446 0.2032 0.1915 0.1794 0.1750
0.1689 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.37979058
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402922.07790708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.45661290
PAW double counting = 60981.29216915 -59359.94175443
entropy T*S EENTRO = -0.00034556
eigenvalues EBANDS = -2626.69275589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18846881 eV
energy without entropy = -414.18812324 energy(sigma->0) = -414.18835362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.5316084E-01 (-0.5067220E-03)
number of electron 674.0000013 magnetization 0.4334927
augmentation part 200.1292129 magnetization 0.4005513
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.330013 electrons x Angstroem
Tr[quadrupol] -14396.851974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003186 eV
added-field ion interaction 8.708239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36771E-01 rms(broyden)= 0.36770E-01
rms(prec ) = 0.40704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
22.0783 8.0352 2.8373 2.8373 2.3464 2.3464 2.1459 1.3959 1.3959 1.2283
1.2283 1.0389 1.0389 0.8785 0.8785 0.7199 0.7199 0.6904 0.6904 0.6669
0.6669 0.5062 0.5062 0.4129 0.3702 0.3702 0.1187 0.3499 0.3058 0.3058
0.2982 0.2764 0.2619 0.2514 0.2514 0.2432 0.2432 0.2032 0.1915 0.1794
0.1750 0.1689 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.35732379
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402906.07158398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37297032
PAW double counting = 60986.99802873 -59365.68207992
entropy T*S EENTRO = -0.00062354
eigenvalues EBANDS = -2641.61138659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24162965 eV
energy without entropy = -414.24100611 energy(sigma->0) = -414.24142180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11134
total energy-change (2. order) :-0.6994422E-01 (-0.3197166E-03)
number of electron 674.0000013 magnetization 0.3848577
augmentation part 200.1270946 magnetization 0.3206364
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.350176 electrons x Angstroem
Tr[quadrupol] -14396.224160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003587 eV
added-field ion interaction 8.195492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30878E-01 rms(broyden)= 0.30878E-01
rms(prec ) = 0.33443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
22.1582 9.3340 2.8402 2.8402 2.4391 2.4391 2.1980 1.4201 1.4201 1.3368
1.3368 1.0416 1.0416 0.9196 0.9196 0.7199 0.7199 0.7584 0.7584 0.6600
0.6600 0.5846 0.4757 0.4757 0.3705 0.3705 0.3843 0.1187 0.3158 0.3158
0.3080 0.2952 0.2741 0.2607 0.2532 0.2487 0.2432 0.2432 0.2032 0.1915
0.1794 0.1750 0.1689 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.84417603
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402896.58365069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.30018027
PAW double counting = 60991.77282886 -59370.44753965
entropy T*S EENTRO = -0.00051770
eigenvalues EBANDS = -2650.59277251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31157387 eV
energy without entropy = -414.31105617 energy(sigma->0) = -414.31140130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.8179313E-01 (-0.2048219E-03)
number of electron 674.0000013 magnetization -0.0993565
augmentation part 200.1198552 magnetization -0.1636921
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.348700 electrons x Angstroem
Tr[quadrupol] -14396.606249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003557 eV
added-field ion interaction 23.766696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25736E-01 rms(broyden)= 0.25736E-01
rms(prec ) = 0.27866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
23.2744 6.9247 2.5747 2.5747 2.5634 1.8157 1.5434 1.5434 1.3232 1.3232
0.9805 0.9805 0.9092 0.9092 0.6960 0.6960 0.6429 0.6429 0.5001 0.5001
0.5028 0.4375 0.3712 0.3520 0.2269 0.2269 0.1669 0.1669 0.1750 0.1793
0.1895 0.2034 0.3077 0.3002 0.2425 0.2425 0.2472 0.2544 0.2727 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.41541009
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402892.59389833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22876697
PAW double counting = 60994.02515512 -59372.66914380
entropy T*S EENTRO = -0.00044611
eigenvalues EBANDS = -2670.19493247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39336700 eV
energy without entropy = -414.39292089 energy(sigma->0) = -414.39321830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) : 0.1470401E-01 (-0.2403892E-03)
number of electron 674.0000013 magnetization 0.1820227
augmentation part 200.1004957 magnetization 0.2293083
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.303797 electrons x Angstroem
Tr[quadrupol] -14396.775514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002700 eV
added-field ion interaction 14.361337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16939E-01 rms(broyden)= 0.16933E-01
rms(prec ) = 0.18730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
22.7653 8.5053 2.5668 2.5668 2.5916 1.7943 1.7943 1.6054 1.3578 1.3578
0.9925 0.9925 0.9325 0.9325 0.7018 0.7018 0.6678 0.6678 0.4997 0.4997
0.5031 0.5031 0.3775 0.3515 0.3434 0.2296 0.2296 0.1672 0.1669 0.1750
0.1792 0.1897 0.2034 0.3022 0.3022 0.2857 0.2543 0.2472 0.2425 0.2425
0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.01090804
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402906.90573009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.30586790
PAW double counting = 60989.03491675 -59367.58884340
entropy T*S EENTRO = -0.00011970
eigenvalues EBANDS = -2646.63138401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37866298 eV
energy without entropy = -414.37854329 energy(sigma->0) = -414.37862308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.3694431E-01 (-0.9823452E-04)
number of electron 674.0000013 magnetization 0.2070888
augmentation part 200.0950732 magnetization 0.1870898
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.296866 electrons x Angstroem
Tr[quadrupol] -14397.073204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002578 eV
added-field ion interaction 23.776734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12500E-01 rms(broyden)= 0.12498E-01
rms(prec ) = 0.15149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
22.7061 9.1856 2.5646 2.5646 2.5299 1.8220 1.8220 1.7272 1.3735 1.3735
0.9955 0.9955 0.9332 0.9332 0.7028 0.7028 0.6961 0.6376 0.5652 0.5113
0.5113 0.4809 0.4422 0.3686 0.3498 0.2272 0.2272 0.3323 0.1668 0.1675
0.1749 0.1790 0.1892 0.2034 0.3030 0.2999 0.2847 0.2695 0.2543 0.2469
0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.42642679
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402905.69241831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.27793431
PAW double counting = 60989.75205959 -59368.28510519
entropy T*S EENTRO = -0.00018319
eigenvalues EBANDS = -2657.29004283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41560730 eV
energy without entropy = -414.41542410 energy(sigma->0) = -414.41554623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) :-0.2827169E-01 (-0.3221719E-04)
number of electron 674.0000013 magnetization 0.1056660
augmentation part 200.0929731 magnetization 0.0761212
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.287761 electrons x Angstroem
Tr[quadrupol] -14397.256196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002422 eV
added-field ion interaction 27.340353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14224E-01 rms(broyden)= 0.14223E-01
rms(prec ) = 0.18859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
22.8111 9.7001 2.5825 2.5825 2.5286 1.9367 1.9367 1.8093 1.3934 1.3934
1.0032 1.0032 0.9473 0.9473 0.8322 0.7104 0.7104 0.6541 0.6541 0.5125
0.5125 0.4760 0.4760 0.3922 0.3849 0.3633 0.2269 0.2269 0.1668 0.1675
0.1749 0.1790 0.1894 0.2033 0.3134 0.3030 0.2876 0.2826 0.2653 0.2543
0.2474 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.99020150
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402905.92397803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.25458259
PAW double counting = 60988.96990684 -59367.49366375
entropy T*S EENTRO = -0.00013957
eigenvalues EBANDS = -2660.63651010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44387899 eV
energy without entropy = -414.44373942 energy(sigma->0) = -414.44383247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10542
total energy-change (2. order) :-0.3368178E-01 (-0.2220925E-04)
number of electron 674.0000013 magnetization 0.0687995
augmentation part 200.0930729 magnetization 0.0554452
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.278856 electrons x Angstroem
Tr[quadrupol] -14397.357299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002275 eV
added-field ion interaction 28.158277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11092E-01 rms(broyden)= 0.11092E-01
rms(prec ) = 0.14994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
22.7695 10.6101 2.5988 2.5988 2.7490 2.2093 2.2093 1.8205 1.4062 1.4062
1.0010 1.0010 1.0016 1.0016 0.8783 0.7257 0.7257 0.6894 0.6894 0.4934
0.4934 0.5148 0.5148 0.4659 0.3776 0.3608 0.3433 0.2267 0.2267 0.1668
0.1675 0.1749 0.1790 0.1894 0.2033 0.3032 0.3007 0.2877 0.2720 0.2425
0.2425 0.2471 0.2593 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.80827275
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402906.87102032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.22471786
PAW double counting = 60986.79440372 -59365.31245822
entropy T*S EENTRO = -0.00006095
eigenvalues EBANDS = -2660.51713713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47756077 eV
energy without entropy = -414.47749981 energy(sigma->0) = -414.47754045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.2534528E-01 (-0.2277176E-04)
number of electron 674.0000013 magnetization 0.1107298
augmentation part 200.0924745 magnetization 0.0986904
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.268359 electrons x Angstroem
Tr[quadrupol] -14397.422016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002107 eV
added-field ion interaction 27.899028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78486E-02 rms(broyden)= 0.78481E-02
rms(prec ) = 0.10492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
18.3021 9.0612 2.6498 2.6498 2.5597 2.1723 2.1723 1.1778 1.0327 1.0327
0.9729 0.9729 0.8816 0.5994 0.5994 0.6889 0.6889 0.6247 0.4753 0.4199
0.4199 0.4332 0.4332 0.3740 0.1420 0.3333 0.1666 0.1720 0.1798 0.1753
0.2029 0.2998 0.2963 0.2904 0.2315 0.2740 0.2544 0.2504 0.2457 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.54919182
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402908.64773081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.20608816
PAW double counting = 60984.85974058 -59363.37198367
entropy T*S EENTRO = 0.00000148
eigenvalues EBANDS = -2658.49393513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50290604 eV
energy without entropy = -414.50290752 energy(sigma->0) = -414.50290653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8786
total energy-change (2. order) : 0.2823530E-02 (-0.5051774E-05)
number of electron 674.0000013 magnetization 0.0019597
augmentation part 200.0930148 magnetization -0.0181831
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.267303 electrons x Angstroem
Tr[quadrupol] -14397.442804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002090 eV
added-field ion interaction 27.789199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71037E-02 rms(broyden)= 0.71035E-02
rms(prec ) = 0.87559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
18.4164 9.6405 2.7688 2.7688 2.5098 2.5098 2.3302 1.3978 1.1712 1.1712
0.8444 0.8444 0.8487 0.5945 0.5945 0.7948 0.6669 0.6669 0.6272 0.4762
0.4186 0.4186 0.4405 0.1385 0.3747 0.3599 0.1666 0.1714 0.1752 0.1797
0.2030 0.3210 0.2997 0.2922 0.2922 0.2316 0.2733 0.2539 0.2454 0.2466
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.43937959
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402909.09326303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21029199
PAW double counting = 60985.30900010 -59363.82364638
entropy T*S EENTRO = -0.00002333
eigenvalues EBANDS = -2657.93754299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50008251 eV
energy without entropy = -414.50005918 energy(sigma->0) = -414.50007473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) :-0.8592036E-02 (-0.8040544E-05)
number of electron 674.0000013 magnetization -0.0346113
augmentation part 200.0918145 magnetization -0.0316433
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.257795 electrons x Angstroem
Tr[quadrupol] -14397.519680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001944 eV
added-field ion interaction 26.800716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35032E-02 rms(broyden)= 0.35025E-02
rms(prec ) = 0.38908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
18.5059 9.8625 2.7791 2.7791 2.5188 2.5188 2.4034 1.3684 1.2069 1.2069
1.1542 0.8236 0.8236 0.6131 0.6131 0.7619 0.7109 0.6580 0.6580 0.4490
0.4490 0.4555 0.4555 0.1113 0.3723 0.3609 0.3419 0.1666 0.1699 0.1751
0.1794 0.2030 0.3105 0.2927 0.2927 0.2296 0.2813 0.2723 0.2543 0.2408
0.2447 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.45104312
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402911.40130910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.20893841
PAW double counting = 60985.37662573 -59363.89577614
entropy T*S EENTRO = 0.00001633
eigenvalues EBANDS = -2654.64393443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50867455 eV
energy without entropy = -414.50869088 energy(sigma->0) = -414.50867999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7451
total energy-change (2. order) :-0.1329941E-02 (-0.2774287E-05)
number of electron 674.0000013 magnetization -0.0360150
augmentation part 200.0916842 magnetization -0.0255436
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.253395 electrons x Angstroem
Tr[quadrupol] -14397.560268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001878 eV
added-field ion interaction 26.343351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30133E-02 rms(broyden)= 0.30130E-02
rms(prec ) = 0.31577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
18.5055 9.9913 2.7953 2.7953 2.5152 2.5152 2.5092 1.4292 1.4292 1.1842
1.1842 0.8494 0.8494 0.8020 0.7137 0.7137 0.5951 0.5951 0.6257 0.5405
0.4786 0.4446 0.4446 0.1223 0.3793 0.3625 0.3625 0.1666 0.1704 0.1752
0.1793 0.3349 0.2030 0.3053 0.2926 0.2926 0.2297 0.2729 0.2694 0.2543
0.2431 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.99374319
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402912.53463951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21137514
PAW double counting = 60985.37242743 -59363.89475318
entropy T*S EENTRO = 0.00002928
eigenvalues EBANDS = -2653.05390838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51000449 eV
energy without entropy = -414.51003377 energy(sigma->0) = -414.51001425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6717
total energy-change (2. order) :-0.5811182E-03 (-0.1282077E-05)
number of electron 674.0000013 magnetization -0.0117105
augmentation part 200.0919702 magnetization -0.0013089
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.250911 electrons x Angstroem
Tr[quadrupol] -14397.551835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001842 eV
added-field ion interaction 25.336415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29390E-02 rms(broyden)= 0.29387E-02
rms(prec ) = 0.32389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
18.6436 10.4414 2.8353 2.8353 2.7355 2.5183 2.5183 1.6482 1.6482 1.1748
1.1748 0.8637 0.8637 0.9226 0.7473 0.7473 0.5767 0.5767 0.6133 0.6133
0.4605 0.4536 0.4536 0.1318 0.4061 0.3768 0.3768 0.3585 0.1665 0.1707
0.1751 0.1792 0.2031 0.3185 0.2927 0.2927 0.2945 0.2307 0.2735 0.2644
0.2395 0.2547 0.2448 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.98684457
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402913.30044365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21313892
PAW double counting = 60985.29534748 -59363.81966592
entropy T*S EENTRO = 0.00003837
eigenvalues EBANDS = -2651.28156689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51058561 eV
energy without entropy = -414.51062397 energy(sigma->0) = -414.51059839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6958
total energy-change (2. order) :-0.7187245E-03 (-0.1503822E-05)
number of electron 674.0000013 magnetization 0.0017109
augmentation part 200.0920087 magnetization 0.0060137
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.247631 electrons x Angstroem
Tr[quadrupol] -14397.574193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001794 eV
added-field ion interaction 25.005210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14928E-02 rms(broyden)= 0.14923E-02
rms(prec ) = 0.16136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
13.3569 9.2201 2.5745 2.5745 2.2371 2.2371 1.5527 1.5527 1.3806 1.3806
0.8885 0.8885 0.9392 0.7795 0.7795 0.5918 0.5918 0.5451 0.5451 0.4811
0.4811 0.1140 0.4273 0.3773 0.3724 0.1666 0.1714 0.1788 0.1751 0.3399
0.3079 0.2966 0.2893 0.2748 0.2330 0.2586 0.2552 0.2437 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.65568685
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402914.05062100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21480438
PAW double counting = 60985.18075088 -59363.70577094
entropy T*S EENTRO = 0.00002414
eigenvalues EBANDS = -2650.20190018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51130433 eV
energy without entropy = -414.51132847 energy(sigma->0) = -414.51131237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6744
total energy-change (2. order) :-0.6079433E-03 (-0.1009709E-05)
number of electron 674.0000013 magnetization 0.0053736
augmentation part 200.0917121 magnetization 0.0061686
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.245478 electrons x Angstroem
Tr[quadrupol] -14397.551683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001763 eV
added-field ion interaction 24.055453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11020E-02 rms(broyden)= 0.11013E-02
rms(prec ) = 0.14071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
13.4030 9.4217 2.2659 2.2659 2.7512 2.5734 1.7120 1.7120 1.4105 1.4105
0.8961 0.8961 1.0236 0.8006 0.8006 0.7742 0.5853 0.5853 0.5146 0.5146
0.4803 0.4466 0.1140 0.3792 0.3792 0.3646 0.1666 0.1713 0.1751 0.1788
0.3304 0.3025 0.2950 0.2837 0.2743 0.2325 0.2587 0.2429 0.2515 0.2473
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.70596054
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402914.59913998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21580522
PAW double counting = 60985.07827105 -59363.60291339
entropy T*S EENTRO = 0.00001222
eigenvalues EBANDS = -2648.70562945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51191227 eV
energy without entropy = -414.51192449 energy(sigma->0) = -414.51191635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6192
total energy-change (2. order) :-0.5200446E-03 (-0.5780947E-06)
number of electron 674.0000013 magnetization 0.0008153
augmentation part 200.0914534 magnetization 0.0004952
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.243530 electrons x Angstroem
Tr[quadrupol] -14397.532510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001735 eV
added-field ion interaction 23.137914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11454E-02 rms(broyden)= 0.11448E-02
rms(prec ) = 0.14955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
13.5204 9.4273 3.1012 2.2640 2.2640 2.3961 1.8145 1.8145 1.4509 1.4509
1.2563 0.9100 0.9100 0.8017 0.8017 0.8058 0.5992 0.5992 0.5318 0.5318
0.4958 0.4792 0.1152 0.3972 0.3823 0.3700 0.1666 0.1712 0.1789 0.1751
0.3428 0.3229 0.2999 0.2955 0.2774 0.2736 0.2592 0.2317 0.2408 0.2498
0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.78845004
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402915.13324649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21671009
PAW double counting = 60985.04541974 -59363.57028262
entropy T*S EENTRO = 0.00001068
eigenvalues EBANDS = -2647.25521529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51243232 eV
energy without entropy = -414.51244300 energy(sigma->0) = -414.51243588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5436
total energy-change (2. order) :-0.4839937E-03 (-0.4644718E-06)
number of electron 674.0000013 magnetization 0.0016671
augmentation part 200.0914617 magnetization 0.0020734
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.241600 electrons x Angstroem
Tr[quadrupol] -14397.513892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001708 eV
added-field ion interaction 22.233733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85301E-03 rms(broyden)= 0.85222E-03
rms(prec ) = 0.11366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
13.5139 9.5232 3.2870 2.2510 2.2510 2.2750 2.2750 1.4591 1.4591 1.4572
1.4572 0.9157 0.9157 0.8211 0.8211 0.7989 0.5958 0.5958 0.5628 0.5418
0.5418 0.1161 0.4771 0.1666 0.1712 0.1751 0.1790 0.3977 0.3783 0.3783
0.3711 0.3401 0.3168 0.2972 0.2972 0.2780 0.2727 0.2314 0.2587 0.2389
0.2463 0.2463 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.88429667
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402915.60785780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21743056
PAW double counting = 60984.94402937 -59363.46946834
entropy T*S EENTRO = 0.00001458
eigenvalues EBANDS = -2645.87708287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51291631 eV
energy without entropy = -414.51293089 energy(sigma->0) = -414.51292117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4962
total energy-change (2. order) :-0.1386597E-03 (-0.2048064E-06)
number of electron 674.0000013 magnetization -0.0014247
augmentation part 200.0915965 magnetization -0.0013873
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.242365 electrons x Angstroem
Tr[quadrupol] -14396.938251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001718 eV
added-field ion interaction 10.734146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77459E-03 rms(broyden)= 0.77363E-03
rms(prec ) = 0.11320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
13.5077 9.7386 3.2897 2.2504 2.2504 2.3999 2.3999 1.4567 1.4567 1.5264
1.5264 0.9235 0.9235 0.9098 0.8546 0.7975 0.5867 0.5867 0.6503 0.5806
0.0757 0.5040 0.5040 0.4471 0.4062 0.3841 0.3701 0.1666 0.1693 0.1792
0.1751 0.3403 0.3247 0.3030 0.3030 0.2950 0.2293 0.2317 0.2781 0.2715
0.2575 0.2500 0.2467 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.38469851
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402915.78794576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21767919
PAW double counting = 60984.88463222 -59363.41035984
entropy T*S EENTRO = 0.00002741
eigenvalues EBANDS = -2634.19750824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51305497 eV
energy without entropy = -414.51308238 energy(sigma->0) = -414.51306411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3388
total energy-change (2. order) :-0.1029465E-03 (-0.7443604E-07)
number of electron 674.0000013 magnetization -0.0009082
augmentation part 200.0915996 magnetization -0.0002566
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.242012 electrons x Angstroem
Tr[quadrupol] -14396.650332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001713 eV
added-field ion interaction 4.941962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32972E-03 rms(broyden)= 0.32772E-03
rms(prec ) = 0.41165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
10.7380 5.0043 4.4219 2.4845 2.4845 1.9149 1.9149 1.8115 1.4938 1.4938
1.0660 0.6520 0.6520 0.8339 0.7545 0.7545 0.5758 0.5758 0.0755 0.5157
0.5157 0.4416 0.4179 0.3839 0.3839 0.1746 0.1666 0.1693 0.3416 0.3215
0.2991 0.2905 0.2905 0.2741 0.2674 0.2294 0.2551 0.2392 0.2473 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.59251965
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402915.86903701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21760705
PAW double counting = 60984.81651953 -59363.34206934
entropy T*S EENTRO = 0.00002486
eigenvalues EBANDS = -2628.32444419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51315792 eV
energy without entropy = -414.51318278 energy(sigma->0) = -414.51316621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4134
total energy-change (2. order) :-0.8440990E-04 (-0.1154052E-06)
number of electron 674.0000013 magnetization 0.0002200
augmentation part 200.0915894 magnetization 0.0005654
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.241042 electrons x Angstroem
Tr[quadrupol] -14396.548901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001700 eV
added-field ion interaction 2.764624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89872E-03 rms(broyden)= 0.89794E-03
rms(prec ) = 0.12938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
10.7493 5.2574 4.4600 2.3980 2.3980 2.2675 1.9174 1.9174 1.6542 1.3399
1.1920 0.9282 0.6527 0.6527 0.8261 0.7615 0.6236 0.6236 0.0443 0.5378
0.5378 0.5034 0.4142 0.3913 0.3913 0.1749 0.1665 0.1691 0.1889 0.3661
0.3422 0.3167 0.2981 0.2908 0.2834 0.2736 0.2331 0.2558 0.2414 0.2487
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.41519526
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402915.99881215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21753073
PAW double counting = 60984.75421646 -59363.27965665
entropy T*S EENTRO = 0.00002061
eigenvalues EBANDS = -2626.01745812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51324233 eV
energy without entropy = -414.51326294 energy(sigma->0) = -414.51324920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) :-0.6697947E-04 (-0.7600695E-07)
number of electron 674.0000013 magnetization 0.0010729
augmentation part 200.0915632 magnetization 0.0011541
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.240196 electrons x Angstroem
Tr[quadrupol] -14396.488368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001688 eV
added-field ion interaction 1.321619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82262E-03 rms(broyden)= 0.82182E-03
rms(prec ) = 0.12187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
10.7904 5.8547 4.2979 2.4443 2.3473 2.3473 1.9763 1.9763 1.6509 1.3223
1.3223 1.0405 0.6655 0.6655 0.8261 0.7519 0.6486 0.6486 0.0419 0.5314
0.5314 0.5048 0.4280 0.4153 0.4153 0.1666 0.1691 0.1748 0.1862 0.3727
0.3608 0.3410 0.3169 0.2989 0.2885 0.2831 0.2737 0.2331 0.2568 0.2418
0.2484 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97220169
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402916.20934929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21782247
PAW double counting = 60984.74823614 -59363.27387358
entropy T*S EENTRO = 0.00002118
eigenvalues EBANDS = -2624.36408946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51330931 eV
energy without entropy = -414.51333049 energy(sigma->0) = -414.51331637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2862
total energy-change (2. order) :-0.2344964E-04 (-0.3786758E-07)
number of electron 674.0000013 magnetization -0.0004029
augmentation part 200.0915392 magnetization -0.0005020
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.239836 electrons x Angstroem
Tr[quadrupol] -14396.458517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001683 eV
added-field ion interaction 0.604059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62871E-03 rms(broyden)= 0.62766E-03
rms(prec ) = 0.93411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
10.7919 5.1910 5.1910 2.4736 2.4077 2.4077 1.9797 1.9797 1.6456 1.5480
1.3570 1.0583 0.8401 0.8401 0.6622 0.6622 0.7313 0.6112 0.6112 0.0464
0.5385 0.5385 0.5041 0.4162 0.3934 0.3934 0.3716 0.1666 0.1694 0.1748
0.1854 0.3411 0.3227 0.2256 0.2988 0.2935 0.2834 0.2765 0.2702 0.2403
0.2459 0.2498 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25464743
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402916.32214257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21804867
PAW double counting = 60984.75221689 -59363.27796355
entropy T*S EENTRO = 0.00002120
eigenvalues EBANDS = -2623.53388235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51333276 eV
energy without entropy = -414.51335395 energy(sigma->0) = -414.51333982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2095620E-04 (-0.4476207E-07)
number of electron 674.0000013 magnetization -0.0005916
augmentation part 200.0915501 magnetization -0.0003316
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.239394 electrons x Angstroem
Tr[quadrupol] -14396.466713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001677 eV
added-field ion interaction 0.602945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27007E-03 rms(broyden)= 0.26762E-03
rms(prec ) = 0.39498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
10.8882 5.2178 5.2178 2.6720 2.4472 2.4472 1.9787 1.9787 1.8247 1.4413
1.4413 1.1414 1.0499 0.6552 0.6552 0.8251 0.7233 0.6508 0.6508 0.0404
0.5471 0.5471 0.5294 0.4983 0.3954 0.3954 0.1666 0.1694 0.1748 0.1829
0.3660 0.3660 0.3414 0.2194 0.3212 0.2984 0.2881 0.2736 0.2399 0.2605
0.2461 0.2495 0.2495 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25353939
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402916.44866273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21823659
PAW double counting = 60984.74891573 -59363.27486000
entropy T*S EENTRO = 0.00002341
eigenvalues EBANDS = -2623.40626762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51335371 eV
energy without entropy = -414.51337712 energy(sigma->0) = -414.51336152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2935
total energy-change (2. order) :-0.1065964E-04 (-0.3517918E-07)
number of electron 674.0000013 magnetization -0.0009502
augmentation part 200.0915543 magnetization -0.0007145
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.239019 electrons x Angstroem
Tr[quadrupol] -14396.471358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001671 eV
added-field ion interaction 0.602001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24649E-03 rms(broyden)= 0.24383E-03
rms(prec ) = 0.35402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
10.2994 9.6073 4.3858 2.7439 2.3591 1.9420 1.5966 1.5966 1.3052 1.2001
1.2001 0.7155 0.7155 0.8058 0.7394 0.7344 0.6919 0.0225 0.5888 0.4772
0.4616 0.4616 0.1689 0.1666 0.1854 0.3977 0.3712 0.2116 0.3438 0.3438
0.3083 0.3083 0.3063 0.2988 0.2802 0.2708 0.2405 0.2549 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25260071
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402916.51369086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21827617
PAW double counting = 60984.73397535 -59363.25989223
entropy T*S EENTRO = 0.00002275
eigenvalues EBANDS = -2623.34037779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51336437 eV
energy without entropy = -414.51338712 energy(sigma->0) = -414.51337195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2649
total energy-change (2. order) :-0.6188711E-05 (-0.2153340E-07)
number of electron 674.0000013 magnetization -0.0009502
augmentation part 200.0915543 magnetization -0.0007145
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.238759 electrons x Angstroem
Tr[quadrupol] -14396.474659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001668 eV
added-field ion interaction 0.601346 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25194942
Ewald energy TEWEN = 353094.44508822
-Hartree energ DENC = -402916.55866518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.21829765
PAW double counting = 60984.72416051 -59363.25004841
entropy T*S EENTRO = 0.00002330
eigenvalues EBANDS = -2623.29480938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51337056 eV
energy without entropy = -414.51339386 energy(sigma->0) = -414.51337833
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0239 2 -74.0206 3 -74.0263 4 -74.0170 5 -74.0198
6 -74.0083 7 -74.0209 8 -74.0164 9 -74.0176 10 -74.0185
11 -74.0250 12 -74.0216 13 -74.0161 14 -74.0194 15 -74.0198
16 -74.0129 17 -74.5475 18 -74.5366 19 -74.5439 20 -74.5306
21 -74.5384 22 -74.5336 23 -74.5285 24 -74.5373 25 -74.5408
26 -74.5391 27 -74.5313 28 -74.5330 29 -74.5508 30 -74.5512
31 -74.5284 32 -74.5500 33 -74.5382 34 -74.5149 35 -74.5688
36 -74.5410 37 -74.5235 38 -74.5340 39 -74.5341 40 -74.5394
41 -74.5246 42 -74.5279 43 -74.5223 44 -74.5266 45 -74.5151
46 -74.5370 47 -74.5489 48 -74.5230 49 -74.0509 50 -73.9971
51 -74.0930 52 -73.9971 53 -74.0024 54 -74.0167 55 -74.0049
56 -74.0322 57 -74.0029 58 -74.0036 59 -74.0185 60 -74.0175
61 -74.0330 62 -74.0228 63 -74.0334 64 -74.0320 65 -39.7083
66 -39.5673 67 -39.9039 68 -40.4637 69 -77.7965 70 -76.6424
71 -75.3308 72 -76.0520 73 -94.3667
E-fermi : -0.3604 XC(G=0): -5.1605 alpha+bet : -5.3829
Fermi energy: -0.3603910994
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1414 1.00000
2 -21.2066 1.00000
3 -20.6264 1.00000
4 -19.0349 1.00000
5 -10.8555 1.00000
6 -9.9757 1.00000
7 -9.0002 1.00000
8 -8.9157 1.00000
9 -8.6072 1.00000
10 -8.1437 1.00000
11 -8.1384 1.00000
12 -8.1364 1.00000
13 -8.1343 1.00000
14 -8.1327 1.00000
15 -8.1309 1.00000
16 -7.6550 1.00000
17 -7.4657 1.00000
18 -7.4303 1.00000
19 -7.2069 1.00000
20 -7.2047 1.00000
21 -7.2029 1.00000
22 -7.0658 1.00000
23 -7.0629 1.00000
24 -7.0609 1.00000
25 -7.0519 1.00000
26 -7.0431 1.00000
27 -7.0379 1.00000
28 -7.0344 1.00000
29 -7.0326 1.00000
30 -7.0177 1.00000
31 -6.6103 1.00000
32 -6.6006 1.00000
33 -6.5996 1.00000
34 -6.3775 1.00000
35 -6.2995 1.00000
36 -6.2975 1.00000
37 -6.2966 1.00000
38 -6.2951 1.00000
39 -6.2932 1.00000
40 -6.2906 1.00000
41 -6.2893 1.00000
42 -6.2879 1.00000
43 -6.2860 1.00000
44 -6.2844 1.00000
45 -6.2822 1.00000
46 -6.2803 1.00000
47 -6.2789 1.00000
48 -6.2780 1.00000
49 -6.2421 1.00000
50 -6.1889 1.00000
51 -6.1819 1.00000
52 -6.1689 1.00000
53 -6.1388 1.00000
54 -6.1311 1.00000
55 -6.1284 1.00000
56 -6.1271 1.00000
57 -6.1248 1.00000
58 -6.0980 1.00000
59 -6.0397 1.00000
60 -5.9394 1.00000
61 -5.9304 1.00000
62 -5.9295 1.00000
63 -5.9268 1.00000
64 -5.9218 1.00000
65 -5.9062 1.00000
66 -5.8107 1.00000
67 -5.8094 1.00000
68 -5.8079 1.00000
69 -5.8072 1.00000
70 -5.8036 1.00000
71 -5.7992 1.00000
72 -5.4939 1.00000
73 -5.4604 1.00000
74 -5.4577 1.00000
75 -5.4555 1.00000
76 -5.4527 1.00000
77 -5.4509 1.00000
78 -5.4281 1.00000
79 -5.3618 1.00000
80 -5.3561 1.00000
81 -5.3456 1.00000
82 -5.3059 1.00000
83 -5.3016 1.00000
84 -5.2972 1.00000
85 -5.2956 1.00000
86 -5.2907 1.00000
87 -5.2586 1.00000
88 -5.2573 1.00000
89 -5.2543 1.00000
90 -5.2521 1.00000
91 -5.2500 1.00000
92 -5.2479 1.00000
93 -5.2387 1.00000
94 -5.1862 1.00000
95 -4.8542 1.00000
96 -4.8467 1.00000
97 -4.8404 1.00000
98 -4.8348 1.00000
99 -4.8327 1.00000
100 -4.8279 1.00000
101 -4.7937 1.00000
102 -4.7912 1.00000
103 -4.7897 1.00000
104 -4.7869 1.00000
105 -4.7855 1.00000
106 -4.7837 1.00000
107 -4.7807 1.00000
108 -4.7795 1.00000
109 -4.7779 1.00000
110 -4.7760 1.00000
111 -4.7703 1.00000
112 -4.7592 1.00000
113 -4.6550 1.00000
114 -4.6516 1.00000
115 -4.6492 1.00000
116 -4.6476 1.00000
117 -4.6443 1.00000
118 -4.6365 1.00000
119 -4.4134 1.00000
120 -4.3674 1.00000
121 -4.3634 1.00000
122 -4.3599 1.00000
123 -4.3535 1.00000
124 -4.3498 1.00000
125 -4.3461 1.00000
126 -4.3451 1.00000
127 -4.3443 1.00000
128 -4.2701 1.00000
129 -4.2679 1.00000
130 -4.2587 1.00000
131 -4.2195 1.00000
132 -4.2078 1.00000
133 -4.1990 1.00000
134 -4.1985 1.00000
135 -4.1951 1.00000
136 -4.1935 1.00000
137 -4.1892 1.00000
138 -4.0941 1.00000
139 -4.0513 1.00000
140 -4.0499 1.00000
141 -4.0458 1.00000
142 -4.0447 1.00000
143 -4.0413 1.00000
144 -4.0406 1.00000
145 -4.0362 1.00000
146 -4.0339 1.00000
147 -3.9261 1.00000
148 -3.9252 1.00000
149 -3.9146 1.00000
150 -3.8190 1.00000
151 -3.8155 1.00000
152 -3.8149 1.00000
153 -3.8118 1.00000
154 -3.8038 1.00000
155 -3.8008 1.00000
156 -3.7381 1.00000
157 -3.7327 1.00000
158 -3.7295 1.00000
159 -3.6183 1.00000
160 -3.5665 1.00000
161 -3.5635 1.00000
162 -3.5605 1.00000
163 -3.5579 1.00000
164 -3.5559 1.00000
165 -3.5441 1.00000
166 -3.4635 1.00000
167 -3.4605 1.00000
168 -3.4557 1.00000
169 -3.4543 1.00000
170 -3.4438 1.00000
171 -3.4394 1.00000
172 -3.4306 1.00000
173 -3.4044 1.00000
174 -3.3922 1.00000
175 -3.3837 1.00000
176 -3.3781 1.00000
177 -3.3758 1.00000
178 -3.3738 1.00000
179 -3.3691 1.00000
180 -3.3689 1.00000
181 -3.3677 1.00000
182 -3.3651 1.00000
183 -3.3641 1.00000
184 -3.3631 1.00000
185 -3.3622 1.00000
186 -3.3599 1.00000
187 -3.3562 1.00000
188 -3.3527 1.00000
189 -3.3502 1.00000
190 -3.3480 1.00000
191 -3.3462 1.00000
192 -3.3447 1.00000
193 -3.2816 1.00000
194 -3.2421 1.00000
195 -3.2268 1.00000
196 -3.2239 1.00000
197 -3.2221 1.00000
198 -3.2159 1.00000
199 -3.1998 1.00000
200 -3.1692 1.00000
201 -3.1638 1.00000
202 -3.1592 1.00000
203 -3.1493 1.00000
204 -3.1445 1.00000
205 -3.1203 1.00000
206 -3.0871 1.00000
207 -3.0781 1.00000
208 -3.0717 1.00000
209 -3.0657 1.00000
210 -3.0455 1.00000
211 -3.0388 1.00000
212 -3.0337 1.00000
213 -3.0252 1.00000
214 -2.9865 1.00000
215 -2.7639 1.00000
216 -2.7057 1.00000
217 -2.6668 1.00000
218 -2.6628 1.00000
219 -2.6621 1.00000
220 -2.6590 1.00000
221 -2.6557 1.00000
222 -2.6528 1.00000
223 -2.5920 1.00000
224 -2.5883 1.00000
225 -2.5870 1.00000
226 -2.5860 1.00000
227 -2.5833 1.00000
228 -2.5762 1.00000
229 -2.5345 1.00000
230 -2.5323 1.00000
231 -2.5308 1.00000
232 -2.4782 1.00000
233 -2.4660 1.00000
234 -2.4462 1.00000
235 -2.3903 1.00000
236 -2.3892 1.00000
237 -2.3854 1.00000
238 -2.3827 1.00000
239 -2.3792 1.00000
240 -2.3731 1.00000
241 -2.3192 1.00000
242 -2.3023 1.00000
243 -2.2933 1.00000
244 -2.2916 1.00000
245 -2.2815 1.00000
246 -2.2301 1.00000
247 -2.1575 1.00000
248 -2.0212 1.00000
249 -2.0010 1.00000
250 -1.9997 1.00000
251 -1.9917 1.00000
252 -1.9887 1.00000
253 -1.9863 1.00000
254 -1.9559 1.00000
255 -1.9368 1.00000
256 -1.9258 1.00000
257 -1.9143 1.00000
258 -1.9107 1.00000
259 -1.9072 1.00000
260 -1.9059 1.00000
261 -1.8981 1.00000
262 -1.8823 1.00000
263 -1.8808 1.00000
264 -1.8795 1.00000
265 -1.8758 1.00000
266 -1.8748 1.00000
267 -1.8531 1.00000
268 -1.7202 1.00000
269 -1.7025 1.00000
270 -1.7002 1.00000
271 -1.6953 1.00000
272 -1.6882 1.00000
273 -1.6839 1.00000
274 -1.6724 1.00000
275 -1.6420 1.00000
276 -1.6374 1.00000
277 -1.6297 1.00000
278 -1.6286 1.00000
279 -1.5973 1.00000
280 -1.5872 1.00000
281 -1.5806 1.00000
282 -1.5803 1.00000
283 -1.5740 1.00000
284 -1.5553 1.00000
285 -1.5529 1.00000
286 -1.5481 1.00000
287 -1.4328 1.00000
288 -1.4259 1.00000
289 -1.4226 1.00000
290 -1.4174 1.00000
291 -1.4135 1.00000
292 -1.4123 1.00000
293 -1.3901 1.00000
294 -1.3148 1.00000
295 -1.3099 1.00000
296 -1.3038 1.00000
297 -1.1366 1.00000
298 -1.1234 1.00000
299 -1.1131 1.00000
300 -1.0579 1.00000
301 -0.9108 1.00000
302 -0.9036 1.00000
303 -0.9013 1.00000
304 -0.8970 1.00000
305 -0.8953 1.00000
306 -0.8920 1.00000
307 -0.8369 1.00000
308 -0.8344 1.00000
309 -0.7392 1.00000
310 -0.7148 1.00000
311 -0.6963 1.00000
312 -0.6912 1.00000
313 -0.6871 1.00000
314 -0.6651 1.00000
315 -0.6416 1.00000
316 -0.5790 1.00000
317 -0.5745 1.00000
318 -0.5229 1.00002
319 -0.4940 1.00052
320 -0.4909 1.00070
321 -0.4868 1.00102
322 -0.3861 0.87729
323 -0.3758 0.74808
324 -0.3328 0.10307
325 -0.3260 0.04471
326 -0.3241 0.03124
327 -0.3214 0.01526
328 -0.3171 -0.00522
329 -0.3162 -0.00862
330 -0.3147 -0.01368
331 -0.3130 -0.01874
332 -0.3112 -0.02331
333 -0.3083 -0.02887
334 -0.3039 -0.03388
335 -0.2984 -0.03542
336 -0.2685 -0.01302
337 -0.2675 -0.01228
338 -0.2639 -0.00999
339 -0.1306 -0.00000
340 -0.0928 -0.00000
341 -0.0867 -0.00000
342 -0.0848 -0.00000
343 -0.0827 -0.00000
344 -0.0807 -0.00000
345 -0.0794 -0.00000
346 -0.0725 -0.00000
347 -0.0651 -0.00000
348 -0.0625 -0.00000
349 -0.0582 -0.00000
350 -0.0562 -0.00000
351 -0.0529 -0.00000
352 -0.0409 -0.00000
353 0.0380 -0.00000
354 0.2214 -0.00000
355 0.2228 -0.00000
356 0.2253 -0.00000
357 0.2477 -0.00000
358 0.2480 -0.00000
359 0.2500 -0.00000
360 0.3197 -0.00000
361 0.5671 -0.00000
362 0.5841 -0.00000
363 0.6255 -0.00000
364 1.3459 0.00000
365 1.6996 0.00000
366 1.7018 0.00000
367 1.7031 0.00000
368 1.7046 0.00000
369 1.7055 0.00000
370 1.7058 0.00000
371 1.9325 0.00000
372 1.9592 0.00000
373 2.0141 0.00000
374 2.0280 0.00000
375 2.0331 0.00000
376 2.0450 0.00000
377 2.0506 0.00000
378 2.0593 0.00000
379 2.1638 0.00000
380 2.2305 0.00000
381 2.2329 0.00000
382 2.2382 0.00000
383 2.2470 0.00000
384 2.2526 0.00000
385 2.3070 0.00000
386 2.3699 0.00000
387 2.3816 0.00000
388 2.3917 0.00000
389 2.7124 0.00000
390 2.7144 0.00000
391 2.7284 0.00000
392 3.2341 0.00000
393 3.2775 0.00000
394 3.3125 0.00000
395 3.3521 0.00000
396 3.3707 0.00000
397 3.4297 0.00000
398 3.4829 0.00000
399 3.7051 0.00000
400 4.0845 0.00000
401 4.2971 0.00000
402 4.3568 0.00000
403 4.3687 0.00000
404 4.4786 0.00000
405 4.6983 0.00000
406 4.9472 0.00000
407 5.1227 0.00000
408 5.1660 0.00000
409 5.2145 0.00000
410 5.2355 0.00000
411 5.2759 0.00000
412 5.2955 0.00000
413 5.3736 0.00000
414 5.4813 0.00000
415 5.6666 0.00000
416 5.6917 0.00000
417 5.7168 0.00000
418 5.7382 0.00000
419 5.7943 0.00000
420 5.8307 0.00000
421 5.9457 0.00000
422 6.0115 0.00000
423 6.1640 0.00000
424 6.1993 0.00000
425 6.2538 0.00000
426 6.2758 0.00000
427 6.2991 0.00000
428 6.3653 0.00000
429 6.3943 0.00000
430 6.6650 0.00000
431 6.6884 0.00000
432 6.7298 0.00000
433 6.7624 0.00000
434 6.8439 0.00000
435 6.8550 0.00000
436 6.9053 0.00000
437 6.9585 0.00000
438 7.0087 0.00000
439 7.0205 0.00000
440 7.0494 0.00000
441 7.0681 0.00000
442 7.2265 0.00000
443 7.2795 0.00000
444 7.3291 0.00000
445 7.3676 0.00000
446 7.4404 0.00000
447 7.4942 0.00000
448 10.6385 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -22.1413 1.00000
2 -21.2065 1.00000
3 -20.6263 1.00000
4 -19.0348 1.00000
5 -10.8554 1.00000
6 -9.7323 1.00000
7 -9.0551 1.00000
8 -8.9989 1.00000
9 -8.9136 1.00000
10 -8.4442 1.00000
11 -8.4389 1.00000
12 -8.3690 1.00000
13 -7.7568 1.00000
14 -7.6095 1.00000
15 -7.5509 1.00000
16 -7.5427 1.00000
17 -7.4212 1.00000
18 -7.2366 1.00000
19 -7.2186 1.00000
20 -7.2128 1.00000
21 -7.1988 1.00000
22 -7.1806 1.00000
23 -7.0364 1.00000
24 -7.0343 1.00000
25 -6.9781 1.00000
26 -6.8781 1.00000
27 -6.8762 1.00000
28 -6.8382 1.00000
29 -6.8134 1.00000
30 -6.8119 1.00000
31 -6.7107 1.00000
32 -6.6984 1.00000
33 -6.6667 1.00000
34 -6.6004 1.00000
35 -6.5956 1.00000
36 -6.5777 1.00000
37 -6.4953 1.00000
38 -6.4812 1.00000
39 -6.4755 1.00000
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spin component 2
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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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) -37.75053
E6 (eV) : -19.9603
E8 (eV) : -17.7902
% E8 : 47.13
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 388788.46433387862.79387************ -453.91661 41.83810 168.95185
Hartree398898.37921398159.51463************ -271.28306 19.59722 161.35373
E(xc) -2989.02690 -2989.80285 -3008.45596 -0.74661 0.05718 -0.07269
Local ************************805515.17563 699.91212 -49.90669 -329.01030
n-local 309.44038 311.41947 246.61022 -0.65546 0.58825 -0.65765
augment 3334.82369 3335.94265 3450.41585 1.34268 -1.29433 0.03520
Kinetic 9843.70834 9847.24283 10171.55742 28.53660 -10.99889 1.71154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69118 -39.57254 -26.70433 0.00583 0.00600 -0.04124
-------------------------------------------------------------------------------------
Total -74.58678 -71.53367 3.94470 3.19549 -0.11316 2.27044
in kB -38.64020 -37.05852 2.04358 1.65545 -0.05862 1.17622
external pressure = -24.55 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.528E+00 0.452E+00 0.287E+04 -.502E+00 -.457E+00 -.287E+04 -.309E-01 0.422E-02 -.105E+01 -.818E-05 0.462E-03 -.314E-02
0.717E+00 0.358E+00 0.287E+04 -.733E+00 -.358E+00 -.287E+04 0.117E-01 -.807E-03 -.102E+01 0.525E-03 0.176E-04 -.317E-02
0.881E+00 -.147E+01 0.106E+04 -.883E+00 0.146E+01 -.106E+04 -.397E-03 0.283E-02 -.392E+00 0.100E-03 0.156E-03 -.106E-01
-.173E+01 0.445E+00 0.106E+04 0.176E+01 -.439E+00 -.106E+04 -.209E-01 -.177E-01 -.384E+00 -.459E-03 0.322E-03 -.108E-01
-.215E+01 -.222E+01 0.106E+04 0.214E+01 0.223E+01 -.106E+04 0.131E-01 -.187E-01 -.397E+00 -.609E-03 -.262E-04 -.106E-01
0.437E+01 0.129E+01 0.106E+04 -.436E+01 -.128E+01 -.106E+04 -.142E-01 -.192E-01 -.357E+00 0.107E-02 -.388E-04 -.104E-01
-.127E+00 0.135E+01 0.106E+04 0.954E-01 -.134E+01 -.106E+04 0.315E-01 -.186E-01 -.380E+00 -.176E-03 0.538E-03 -.104E-01
0.337E+01 0.417E+01 0.106E+04 -.335E+01 -.415E+01 -.106E+04 -.111E-01 -.190E-01 -.357E+00 0.857E-03 0.408E-03 -.101E-01
0.346E+00 -.138E+01 0.106E+04 -.337E+00 0.144E+01 -.106E+04 -.622E-02 -.349E-01 -.378E+00 0.304E-03 -.243E-03 -.104E-01
0.357E+00 0.165E+01 0.106E+04 -.251E+00 -.159E+01 -.106E+04 -.717E-01 -.494E-01 -.451E+00 0.682E-03 -.102E-03 -.106E-01
-.334E+01 -.136E+00 0.107E+04 0.332E+01 0.186E+00 -.107E+04 0.170E-01 -.586E-01 -.391E+00 -.108E-02 0.178E-04 -.103E-01
-.113E+01 -.449E+01 0.107E+04 0.114E+01 0.448E+01 -.107E+04 -.527E-02 0.437E-02 -.394E+00 -.263E-04 -.761E-03 -.102E-01
0.809E+00 0.358E+00 0.107E+04 -.829E+00 -.366E+00 -.107E+04 0.249E-01 -.432E-02 -.371E+00 0.481E-03 -.336E-03 -.993E-02
0.237E+01 -.400E+01 0.107E+04 -.237E+01 0.396E+01 -.106E+04 -.133E-02 0.289E-01 -.385E+00 0.536E-03 -.612E-03 -.102E-01
-.316E+01 0.285E+01 0.107E+04 0.315E+01 -.283E+01 -.107E+04 0.142E-01 -.221E-01 -.425E+00 -.942E-03 0.374E-03 -.106E-01
0.547E-01 0.702E+00 0.106E+04 -.668E-01 -.693E+00 -.106E+04 0.901E-02 -.105E-01 -.410E+00 -.351E-03 0.100E-03 -.105E-01
-.592E+00 0.479E+01 0.107E+04 0.525E+00 -.477E+01 -.107E+04 0.580E-01 -.223E-01 -.405E+00 -.590E-03 0.890E-03 -.100E-01
-.321E+00 -.260E+01 0.106E+04 0.347E+00 0.257E+01 -.106E+04 -.196E-01 0.314E-01 -.411E+00 0.223E-03 -.691E-03 -.105E-01
0.787E+01 0.183E+02 -.753E+03 -.790E+01 -.182E+02 0.753E+03 0.584E-01 -.746E-01 0.274E+00 0.261E-03 0.439E-03 -.107E-01
0.158E+02 -.643E+01 -.755E+03 -.158E+02 0.643E+01 0.754E+03 -.395E-01 0.219E-01 0.301E+00 0.105E-02 -.473E-03 -.106E-01
0.142E+02 0.113E+02 -.781E+03 -.141E+02 -.112E+02 0.781E+03 -.174E+00 -.106E+00 0.235E+00 0.132E-02 0.297E-04 -.103E-01
0.502E+01 -.299E+01 -.769E+03 -.504E+01 0.296E+01 0.769E+03 -.454E-02 0.188E-01 0.458E+00 0.560E-03 0.117E-03 -.103E-01
0.793E+00 0.145E+02 -.772E+03 -.742E+00 -.145E+02 0.772E+03 -.481E-01 -.178E-01 0.514E+00 -.540E-03 0.916E-03 -.105E-01
-.210E+01 -.431E+01 -.780E+03 0.210E+01 0.431E+01 0.780E+03 0.890E-02 0.242E-02 0.486E+00 -.303E-03 0.352E-03 -.105E-01
0.423E+01 0.818E+01 -.776E+03 -.423E+01 -.821E+01 0.776E+03 0.233E-02 0.222E-01 0.476E+00 0.327E-03 0.599E-03 -.104E-01
0.733E+01 -.768E+01 -.772E+03 -.730E+01 0.771E+01 0.771E+03 -.274E-01 -.669E-02 0.494E+00 0.353E-03 -.243E-03 -.105E-01
-.150E+02 -.830E+01 -.761E+03 0.149E+02 0.829E+01 0.761E+03 0.547E-01 0.849E-02 0.463E+00 -.115E-02 0.117E-03 -.105E-01
-.122E+02 0.145E+02 -.745E+03 0.122E+02 -.145E+02 0.745E+03 -.107E-01 -.416E-02 0.553E+00 -.137E-02 0.556E-03 -.107E-01
-.611E+01 -.112E+02 -.740E+03 0.613E+01 0.112E+02 0.739E+03 0.197E-01 0.771E-02 0.267E+00 -.457E-03 -.511E-03 -.107E-01
-.885E+01 0.606E+01 -.770E+03 0.883E+01 -.609E+01 0.770E+03 0.259E-01 0.317E-01 0.534E+00 -.205E-03 0.919E-04 -.103E-01
-.731E+01 -.144E+02 -.770E+03 0.731E+01 0.144E+02 0.769E+03 -.516E-03 0.463E-01 0.487E+00 -.362E-03 -.395E-03 -.105E-01
-.142E+01 -.184E+01 -.778E+03 0.138E+01 0.184E+01 0.777E+03 0.474E-01 -.608E-03 0.506E+00 0.574E-03 -.477E-03 -.103E-01
0.204E+01 -.199E+02 -.765E+03 -.206E+01 0.199E+02 0.764E+03 0.277E-01 0.540E-01 0.442E+00 0.312E-03 -.962E-03 -.105E-01
-.384E+01 0.475E+01 -.778E+03 0.382E+01 -.472E+01 0.778E+03 0.144E-01 -.248E-01 0.454E+00 -.365E-03 -.168E-03 -.104E-01
-.306E+01 0.525E+02 -.241E+04 0.327E+01 -.530E+02 0.241E+04 -.322E+00 0.515E+00 0.172E+01 -.445E-03 0.110E-03 -.431E-02
0.243E+02 0.718E+02 -.259E+04 -.242E+02 -.720E+02 0.258E+04 -.616E-01 0.228E+00 0.103E+01 -.166E-03 0.552E-03 -.388E-02
0.807E+02 0.637E+02 -.249E+04 -.813E+02 -.646E+02 0.249E+04 0.580E+00 0.101E+01 0.278E+01 0.559E-03 -.197E-03 -.399E-02
-.215E+02 0.726E+02 -.259E+04 0.215E+02 -.726E+02 0.259E+04 -.100E-01 -.428E-01 0.617E+00 -.604E-03 0.397E-03 -.352E-02
0.201E+02 -.928E+02 -.248E+04 -.197E+02 0.938E+02 0.248E+04 -.372E+00 -.904E+00 0.147E+01 0.337E-03 -.396E-03 -.413E-02
0.103E+02 -.273E+02 -.262E+04 -.103E+02 0.274E+02 0.262E+04 0.558E-01 -.401E-01 0.942E+00 0.184E-03 -.402E-03 -.354E-02
0.542E+02 -.387E+02 -.257E+04 -.545E+02 0.390E+02 0.257E+04 0.296E+00 -.240E+00 0.106E+01 0.454E-03 -.217E-03 -.361E-02
0.716E+01 0.684E+01 -.263E+04 -.718E+01 -.684E+01 0.263E+04 0.237E-01 0.294E-01 0.996E+00 -.217E-03 0.240E-03 -.346E-02
0.181E+02 0.251E+02 -.262E+04 -.182E+02 -.253E+02 0.262E+04 0.102E+00 0.225E+00 0.110E+01 0.557E-03 0.523E-04 -.351E-02
0.105E+02 0.146E+02 -.261E+04 -.107E+02 -.146E+02 0.261E+04 0.216E+00 0.171E-01 0.114E+01 0.478E-03 -.607E-04 -.326E-02
-.222E+02 0.196E+02 -.262E+04 0.222E+02 -.196E+02 0.262E+04 -.603E-02 0.109E-01 0.102E+01 0.214E-03 -.824E-04 -.322E-02
-.803E+02 0.195E+02 -.254E+04 0.804E+02 -.196E+02 0.254E+04 -.599E-01 0.506E-01 0.772E+00 -.612E-03 0.233E-03 -.341E-02
-.108E+02 -.174E+02 -.263E+04 0.108E+02 0.174E+02 0.263E+04 -.781E-02 0.544E-01 0.998E+00 -.237E-03 0.185E-03 -.350E-02
-.540E+02 -.843E+02 -.253E+04 0.541E+02 0.841E+02 0.253E+04 -.492E-01 0.128E+00 -.141E+00 -.502E-03 -.665E-04 -.368E-02
-.678E+01 -.515E+02 -.262E+04 0.685E+01 0.516E+02 0.261E+04 -.606E-01 0.111E-01 0.980E+00 0.266E-03 -.452E-03 -.359E-02
-.274E+02 -.288E+02 -.261E+04 0.273E+02 0.287E+02 0.261E+04 0.393E-01 0.103E-01 0.102E+01 -.286E-03 0.122E-03 -.328E-02
-.359E+02 0.723E+02 -.276E+03 0.363E+02 -.720E+02 0.275E+03 -.200E+01 0.361E+01 0.584E+00 -.927E-05 -.597E-05 0.178E-03
-.423E+02 -.634E+02 -.275E+03 0.432E+02 0.644E+02 0.274E+03 -.200E+01 -.336E+01 0.172E+01 -.491E-05 0.176E-04 0.152E-03
-.351E+02 0.260E+02 -.314E+03 0.425E+02 -.283E+02 0.316E+03 -.735E+01 0.226E+01 -.210E+01 0.192E-04 -.145E-04 0.178E-03
0.255E+02 -.937E+02 -.324E+03 -.263E+02 0.103E+03 0.326E+03 0.454E+00 -.840E+01 -.194E+01 -.204E-07 0.216E-04 0.201E-03
-.220E+02 0.239E+01 -.166E+04 0.187E+00 -.947E+00 0.166E+04 0.244E+02 -.337E+01 -.971E+01 0.125E-04 0.133E-04 0.101E-02
0.176E+03 0.242E+02 -.184E+04 -.208E+03 -.515E+02 0.183E+04 0.315E+02 0.265E+02 0.113E+02 0.494E-04 -.299E-04 0.115E-02
-.285E+03 0.776E+02 -.159E+04 0.314E+03 -.855E+02 0.158E+04 -.331E+02 0.996E+01 0.483E+01 -.249E-04 -.423E-04 0.161E-02
0.176E+03 -.200E+03 -.162E+04 -.207E+03 0.228E+03 0.162E+04 0.331E+02 -.275E+02 -.336E+01 -.118E-03 0.412E-04 0.173E-02
-.117E+02 0.135E+03 -.167E+04 0.459E+01 -.149E+03 0.168E+04 0.896E+01 0.119E+02 -.885E+01 -.147E-05 -.651E-04 0.172E-02
-----------------------------------------------------------------------------------------------
-.543E+02 -.123E+02 0.687E+01 -.853E-13 0.114E-12 0.100E-10 0.543E+02 0.123E+02 -.643E+01 -.898E-04 -.571E-04 -.439E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02431 6.37450 0.02396 -0.006584 0.006467 -0.054338
9.63849 8.77398 0.02251 -0.000197 -0.003299 -0.067607
8.25324 6.37416 0.02475 0.002067 0.007029 -0.044582
6.86738 8.77500 0.02213 -0.001690 0.000701 -0.058047
12.41012 3.97294 0.02440 0.006456 -0.004002 -0.042180
11.02442 1.57319 0.02290 0.005491 0.001985 -0.041830
9.63891 3.97348 0.02257 -0.000534 0.003851 -0.057782
2.70883 1.57325 0.02384 0.000235 0.017239 -0.050494
15.18215 8.77512 0.02431 0.000309 0.001907 -0.046486
13.79592 6.37451 0.02410 -0.006157 0.002521 -0.048114
12.41014 8.77433 0.02333 -0.003961 -0.000144 -0.055890
5.48117 6.37424 0.02464 0.004016 0.002578 -0.040852
8.25335 1.57259 0.02323 -0.001206 0.000211 -0.049461
6.86755 3.97342 0.02474 -0.000764 0.001684 -0.041136
5.48142 1.57289 0.02448 -0.005229 -0.000043 -0.041520
4.09523 3.97342 0.02353 -0.003696 -0.000718 -0.047502
12.41022 7.17243 2.31188 -0.002704 -0.009445 -0.013538
11.02531 4.77308 2.31100 0.010544 -0.012242 -0.024060
9.63889 7.17354 2.31414 -0.000077 -0.004369 0.003228
13.79977 4.77274 2.31631 -0.000496 -0.016453 -0.006336
11.02348 9.57338 2.31164 -0.000503 -0.004254 -0.015850
4.09604 2.37551 2.31559 0.008972 0.002815 0.015364
8.25398 9.57429 2.30981 0.002997 0.019060 -0.045614
12.41545 2.37554 2.31656 0.035430 0.007764 0.022910
8.25151 4.77422 2.31271 -0.005184 -0.008434 -0.004151
6.86668 7.17272 2.31339 0.007331 -0.009218 -0.002718
5.47916 4.77299 2.31702 0.005022 -0.011793 -0.030063
15.18262 7.16967 2.31364 -0.002950 -0.007896 -0.026951
9.63931 2.37248 2.31153 0.003218 -0.001175 -0.003205
13.79647 9.57387 2.31240 -0.003426 -0.001470 -0.003888
6.86357 2.37439 2.31389 -0.008914 0.000625 -0.012891
16.56859 9.57188 2.31246 0.006725 -0.006066 -0.004237
5.47839 3.16965 4.57222 0.027430 0.001478 0.072693
4.09723 5.56719 4.57020 -0.007181 0.015786 0.001876
2.72074 3.17143 4.58163 0.012448 -0.003123 0.113185
12.40883 5.56571 4.56043 -0.019889 -0.008929 0.056495
6.87081 0.76883 4.56095 0.002531 0.005719 0.097616
11.02532 7.96739 4.56151 0.000240 0.005179 0.060762
4.09524 0.76482 4.56064 0.001420 -0.006715 0.069843
13.79773 7.96961 4.55770 0.000221 0.025827 0.052802
9.63815 5.56372 4.56438 -0.002549 -0.000039 0.086610
8.25593 3.16520 4.55743 -0.004589 -0.019247 0.094768
6.86809 5.56703 4.56860 0.040191 -0.003101 -0.002082
11.02529 3.16541 4.56073 0.008270 0.001899 0.074326
8.25200 7.96859 4.56081 -0.001276 -0.003589 0.072923
1.32148 0.76797 4.55816 0.011785 0.004097 0.073296
5.48012 7.96772 4.56323 0.007212 0.041194 0.013874
9.63865 0.76882 4.56468 -0.003624 0.003050 0.078760
6.88942 3.94767 6.85054 -0.113480 0.022687 -0.249246
5.48361 1.54368 6.85639 -0.007172 0.032477 0.032739
4.08752 3.96023 6.88554 0.008254 0.132770 -0.020988
8.25652 1.55930 6.88250 0.012985 -0.029008 -0.016436
5.49325 6.38414 6.84591 0.030385 0.038726 -0.209022
15.17918 8.76685 6.86035 -0.000816 0.009207 0.030424
13.77806 6.37304 6.84463 0.009530 0.021324 -0.065834
12.40907 8.76032 6.86048 0.008688 0.030093 0.000877
2.70436 1.54605 6.85818 0.015147 0.019276 0.032824
12.39797 3.95943 6.85994 -0.000095 0.011245 0.023632
11.02535 1.55826 6.86254 -0.014279 0.009258 -0.001987
9.64438 3.95802 6.87557 0.052616 0.005515 -0.043505
9.63955 8.75551 6.86186 -0.013604 0.000949 -0.010519
8.26354 6.36252 6.87593 -0.005559 -0.041624 0.267749
6.87145 8.76253 6.86012 0.014356 0.012458 0.006676
11.02209 6.36016 6.86408 -0.022499 -0.009500 -0.007384
7.90029 3.49612 9.33990 -1.578375 3.790744 -0.003524
7.87407 5.36640 9.06368 -1.048693 -2.327121 0.814661
5.49504 4.60037 9.41969 0.030678 -0.074448 -0.131080
4.54966 5.79875 9.37123 -0.296239 0.691690 0.076108
7.32071 4.49556 9.54827 2.495229 -1.896296 -3.284081
4.58038 4.85871 9.15960 -0.090519 -0.871744 0.277003
8.97075 3.93097 11.22622 -3.622319 2.031708 1.442854
6.34591 5.31096 11.58448 2.133404 0.081956 0.569548
7.39920 4.23992 11.51341 1.885194 -1.727242 0.390586
-----------------------------------------------------------------------------------
total drift: 0.000605 -0.000246 0.000375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.2639021902 eV
energy without entropy= -452.2639254892 energy(sigma->0) = -452.26390996
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.376 0.215 7.202 7.793
3 0.376 0.215 7.202 7.792
4 0.375 0.215 7.203 7.793
5 0.375 0.215 7.202 7.792
6 0.376 0.214 7.204 7.794
7 0.375 0.215 7.203 7.793
8 0.375 0.215 7.203 7.793
9 0.376 0.215 7.203 7.793
10 0.375 0.215 7.203 7.792
11 0.376 0.215 7.202 7.793
12 0.375 0.215 7.202 7.792
13 0.376 0.214 7.203 7.793
14 0.376 0.215 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.376 0.214 7.202 7.792
17 0.366 0.275 7.197 7.839
18 0.366 0.275 7.198 7.839
19 0.366 0.275 7.197 7.839
20 0.366 0.274 7.199 7.839
21 0.366 0.275 7.198 7.839
22 0.366 0.275 7.198 7.839
23 0.366 0.275 7.199 7.840
24 0.366 0.274 7.198 7.838
25 0.366 0.275 7.198 7.838
26 0.366 0.275 7.198 7.839
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.199 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.275 7.196 7.838
31 0.366 0.274 7.199 7.839
32 0.366 0.275 7.196 7.837
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.190 7.832
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.837
40 0.366 0.274 7.198 7.839
41 0.366 0.272 7.199 7.837
42 0.366 0.274 7.198 7.837
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.272 7.201 7.839
46 0.366 0.274 7.197 7.837
47 0.366 0.275 7.196 7.838
48 0.366 0.273 7.199 7.838
49 0.369 0.218 7.220 7.807
50 0.375 0.214 7.206 7.795
51 0.353 0.215 7.199 7.767
52 0.375 0.215 7.204 7.795
53 0.370 0.214 7.222 7.805
54 0.376 0.215 7.203 7.793
55 0.376 0.214 7.211 7.801
56 0.376 0.216 7.200 7.792
57 0.375 0.213 7.204 7.792
58 0.375 0.213 7.205 7.793
59 0.376 0.215 7.201 7.792
60 0.375 0.217 7.206 7.798
61 0.376 0.216 7.200 7.792
62 0.380 0.222 7.205 7.807
63 0.376 0.216 7.200 7.792
64 0.376 0.216 7.200 7.792
65 0.902 0.376 0.201 1.479
66 0.944 0.435 0.218 1.596
67 1.160 0.676 0.351 2.187
68 1.188 0.651 0.365 2.204
69 0.154 0.619 0.000 0.773
70 0.147 0.641 0.000 0.788
71 0.157 0.607 0.000 0.765
72 0.156 0.618 0.000 0.774
73 0.539 0.644 0.089 1.272
--------------------------------------------------
tot 29.04 20.93 462.08 512.05
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 -0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 -0.000 -0.000 -0.000
8 0.000 -0.000 -0.000 -0.000
9 0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 -0.000 -0.000 -0.000
12 0.000 -0.000 -0.000 -0.000
13 0.000 -0.000 -0.000 -0.000
14 0.000 -0.000 -0.000 -0.000
15 0.000 -0.000 -0.000 -0.000
16 0.000 -0.000 -0.000 -0.000
17 0.000 -0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 -0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 -0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 0.000 -0.000 -0.000 -0.000
26 0.000 -0.000 -0.000 -0.000
27 0.000 -0.000 -0.000 -0.000
28 0.000 -0.000 -0.000 -0.000
29 0.000 -0.000 -0.000 -0.000
30 0.000 -0.000 -0.000 -0.000
31 0.000 -0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 -0.000 -0.000 -0.000
62 -0.000 -0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 -0.000 0.000 0.000 -0.000
66 -0.000 0.000 0.000 -0.000
67 0.000 0.000 -0.000 0.000
68 0.000 -0.000 0.000 -0.000
69 -0.000 -0.000 -0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 0.000 0.000 0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6132.828
User time (sec): 4752.676
System time (sec): 1380.152
Elapsed time (sec): 6145.361
Maximum memory used (kb): 204812.
Average memory used (kb): N/A
Minor page faults: 660315
Major page faults: 9
Voluntary context switches: 3403