iterations/neb0_image03_iter24_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 2024.09.19 07:39:51
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 0.661 0.663 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 12 2.77 4 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 2 2.77 8 2.77 9 2.77 3 2.77 12 2.77 23 2.80 32 2.80
26 2.81
5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.911 0.163 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.81
32 2.81
7 0.661 0.413 0.001- 5 2.77 3 2.77 1 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.81
8 0.161 0.163 0.001- 5 2.77 6 2.77 16 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 1 2.77 2 2.77 15 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 14 2.77 9 2.77 3 2.77 4 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 6 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80
31 2.81
14 0.411 0.413 0.001- 7 2.77 12 2.77 15 2.77 13 2.77 16 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.411 0.163 0.001- 11 2.77 16 2.77 2 2.77 14 2.77 13 2.77 8 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80
22 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 19 2.77 18 2.77 21 2.77 30 2.77 20 2.77
28 2.77 10 2.80 1 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 24 2.77 44 2.77 19 2.77 25 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 25 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 27 2.77 22 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77
37 2.77 15 2.80 11 2.80 2 2.80
22 0.245 0.246 0.080- 31 2.76 39 2.77 24 2.77 27 2.77 20 2.77 35 2.77 33 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.996 0.080- 39 2.77 21 2.77 46 2.77 24 2.77 19 2.77 45 2.77 32 2.77 22 2.77
26 2.78 4 2.80 8 2.80 2 2.80
24 0.995 0.246 0.080- 46 2.76 20 2.77 44 2.77 22 2.77 35 2.77 23 2.77 18 2.77 29 2.78
32 2.78 5 2.80 8 2.80 6 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77
29 2.78 14 2.80 3 2.80 7 2.81
26 0.245 0.746 0.080- 45 2.76 25 2.77 47 2.77 32 2.77 43 2.77 28 2.77 27 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.81
27 0.244 0.496 0.080- 34 2.76 43 2.77 28 2.77 22 2.77 20 2.77 31 2.77 25 2.77 26 2.77
33 2.77 14 2.80 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 27 2.77 20 2.77 47 2.77 26 2.77 32 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 48 2.77 30 2.77 25 2.78 32 2.78 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77
28 2.78 9 2.80 11 2.80 13 2.80
31 0.494 0.246 0.080- 22 2.76 33 2.76 42 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77
29 2.78 15 2.80 14 2.80 13 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.77 47 2.77 48 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 31 2.76 43 2.77 22 2.77 35 2.77 37 2.77 27 2.77 42 2.77 34 2.77
39 2.78 49 2.78 51 2.78 50 2.80
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.77 36 2.78
43 2.78 53 2.78 55 2.79 51 2.80
35 0.079 0.329 0.158- 51 2.76 24 2.77 34 2.77 22 2.77 33 2.77 39 2.77 36 2.77 46 2.78
20 2.78 44 2.78 58 2.79 57 2.80
36 0.828 0.579 0.158- 18 2.76 20 2.76 44 2.77 41 2.77 17 2.77 55 2.77 38 2.77 35 2.77
34 2.78 40 2.78 64 2.80 58 2.80
37 0.578 0.079 0.158- 48 2.76 30 2.76 42 2.77 40 2.77 31 2.77 33 2.77 21 2.77 39 2.78
38 2.78 50 2.79 56 2.79 52 2.82
38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78
37 2.78 56 2.79 61 2.79 64 2.80
39 0.328 0.079 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.77
34 2.77 36 2.78 56 2.80 54 2.80
41 0.578 0.578 0.158- 43 2.77 42 2.77 44 2.77 25 2.77 36 2.77 18 2.77 38 2.78 19 2.78
45 2.78 62 2.79 64 2.79 60 2.82
42 0.579 0.329 0.158- 48 2.76 29 2.76 44 2.76 41 2.77 37 2.77 31 2.77 43 2.77 33 2.77
25 2.77 49 2.78 60 2.82 52 2.83
43 0.329 0.578 0.158- 25 2.76 53 2.76 41 2.77 27 2.77 33 2.77 26 2.77 42 2.77 45 2.77
47 2.77 34 2.78 49 2.80 62 2.80
44 0.828 0.329 0.158- 42 2.76 41 2.77 29 2.77 24 2.77 36 2.77 48 2.77 46 2.77 18 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 47 2.77 23 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.79 61 2.79 62 2.80
46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 23 2.77 48 2.77 45 2.77 47 2.77 39 2.77
35 2.78 57 2.79 59 2.79 63 2.80
47 0.078 0.829 0.158- 53 2.75 26 2.77 32 2.77 28 2.77 34 2.77 45 2.77 40 2.77 46 2.77
43 2.77 48 2.78 63 2.79 54 2.80
48 0.828 0.079 0.158- 42 2.76 37 2.76 30 2.77 32 2.77 44 2.77 40 2.77 46 2.77 29 2.77
47 2.78 59 2.79 54 2.80 52 2.82
49 0.414 0.409 0.236- 52 2.75 60 2.76 50 2.77 42 2.78 33 2.78 62 2.80 43 2.80 51 2.80
53 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.77 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.79
33 2.80
51 0.161 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 34 2.80 53 2.80
49 2.80
52 0.662 0.162 0.238- 49 2.75 60 2.76 54 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82
42 2.83
53 0.162 0.663 0.235- 68 2.68 47 2.75 63 2.76 43 2.76 54 2.78 62 2.78 34 2.78 51 2.80
55 2.80 49 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80
40 2.80
55 0.909 0.663 0.236- 56 2.75 64 2.76 36 2.77 40 2.77 54 2.78 58 2.78 51 2.79 34 2.79
53 2.80
56 0.661 0.912 0.237- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 37 2.79
40 2.80
57 0.162 0.161 0.237- 63 2.76 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.79 35 2.80
39 2.80
58 0.911 0.411 0.237- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.79
36 2.80
59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.79
44 2.80
60 0.662 0.411 0.238- 49 2.76 58 2.76 52 2.76 59 2.76 64 2.77 62 2.78 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.75 63 2.76 50 2.77 64 2.77 56 2.77 57 2.77 38 2.79 45 2.79
39 2.80
62 0.413 0.663 0.237- 66 2.26 64 2.75 61 2.75 63 2.77 53 2.78 60 2.78 41 2.79 49 2.80
45 2.80 43 2.80
63 0.162 0.912 0.237- 57 2.76 53 2.76 61 2.76 59 2.77 62 2.77 54 2.78 47 2.79 45 2.79
46 2.80
64 0.661 0.661 0.237- 62 2.75 55 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.560 0.375 0.325- 69 1.40 71 1.46 66 1.99
66 0.452 0.576 0.309- 69 1.02 65 1.99 62 2.26
67 0.254 0.495 0.326- 70 0.99 68 1.55
68 0.113 0.634 0.324- 70 0.97 67 1.55 53 2.68
69 0.434 0.500 0.321- 66 1.02 65 1.40
70 0.157 0.537 0.315- 68 0.97 67 0.99
71 0.588 0.358 0.374- 65 1.46
72 0.333 0.475 0.396-
73 0.457 0.496 0.388-
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660967910 0.663082030 0.000899910
0.411085610 0.912955740 0.000731870
0.411138070 0.663030640 0.001009740
0.161078570 0.913063370 0.000898190
0.911175290 0.412858130 0.000996410
0.911148170 0.162949970 0.000978280
0.661111950 0.413011960 0.000883620
0.160966220 0.163084280 0.000887470
0.911095220 0.913036320 0.001082520
0.910959420 0.663016550 0.000951260
0.660995600 0.912969380 0.000918260
0.161119870 0.662975850 0.001001800
0.661152030 0.162881710 0.000942020
0.411130560 0.412961430 0.001032120
0.411077530 0.162957780 0.000997270
0.161095680 0.412913990 0.000965300
0.744467030 0.746014000 0.080013030
0.744552950 0.496063380 0.080025360
0.494453680 0.746248750 0.080127430
0.994857620 0.496025040 0.080135010
0.494419070 0.996051760 0.080032690
0.244592750 0.246422700 0.080208100
0.244619140 0.996279460 0.079835730
0.995023240 0.246451130 0.080286350
0.494168760 0.496322660 0.080147350
0.244593190 0.745859350 0.080179180
0.244454870 0.496065320 0.080201390
0.994860600 0.745607160 0.080137290
0.744618000 0.246123770 0.080052570
0.744445690 0.996125600 0.080134250
0.494041600 0.246274610 0.080154570
0.994962440 0.995479490 0.080284000
0.328407080 0.329097510 0.158003750
0.077933260 0.578954830 0.157438220
0.078605960 0.328949310 0.158119210
0.827804770 0.578546070 0.157548950
0.578404070 0.079274190 0.157885120
0.578113940 0.828816840 0.157678160
0.328260270 0.078708460 0.157637940
0.827857750 0.829450090 0.157551830
0.578356250 0.578197820 0.157965050
0.578732420 0.328563940 0.157819050
0.328834810 0.578439460 0.157815450
0.827947290 0.328862290 0.157863770
0.327991200 0.829122030 0.157598350
0.077804280 0.079047360 0.157628370
0.078388470 0.828582420 0.157983450
0.827721370 0.079252260 0.157916260
0.414177150 0.409335370 0.236379050
0.412184150 0.160503070 0.236571990
0.160551060 0.411269910 0.236080560
0.662021560 0.161688440 0.237918800
0.161955050 0.662794800 0.235372660
0.910850220 0.912321900 0.236752200
0.909142760 0.662812910 0.235544270
0.661333560 0.911891950 0.236567660
0.161928430 0.160586540 0.236604550
0.910866040 0.411380530 0.236650940
0.911794560 0.161374030 0.236621480
0.662347890 0.410610890 0.237866680
0.411973610 0.911088610 0.236632560
0.412645220 0.662567930 0.236724010
0.162184390 0.911954640 0.236657100
0.661487550 0.661184450 0.236695760
0.559883510 0.374538990 0.324812360
0.451927900 0.575503120 0.308944200
0.254065410 0.494808760 0.325762510
0.113176590 0.634169240 0.324026470
0.433892840 0.499634810 0.321441800
0.156566470 0.537165560 0.314614650
0.587622230 0.358274970 0.374338790
0.333202360 0.475477760 0.396119110
0.456792160 0.496352040 0.388497930
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 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.66096791 0.66308203 0.00089991
0.41108561 0.91295574 0.00073187
0.41113807 0.66303064 0.00100974
0.16107857 0.91306337 0.00089819
0.91117529 0.41285813 0.00099641
0.91114817 0.16294997 0.00097828
0.66111195 0.41301196 0.00088362
0.16096622 0.16308428 0.00088747
0.91109522 0.91303632 0.00108252
0.91095942 0.66301655 0.00095126
0.66099560 0.91296938 0.00091826
0.16111987 0.66297585 0.00100180
0.66115203 0.16288171 0.00094202
0.41113056 0.41296143 0.00103212
0.41107753 0.16295778 0.00099727
0.16109568 0.41291399 0.00096530
0.74446703 0.74601400 0.08001303
0.74455295 0.49606338 0.08002536
0.49445368 0.74624875 0.08012743
0.99485762 0.49602504 0.08013501
0.49441907 0.99605176 0.08003269
0.24459275 0.24642270 0.08020810
0.24461914 0.99627946 0.07983573
0.99502324 0.24645113 0.08028635
0.49416876 0.49632266 0.08014735
0.24459319 0.74585935 0.08017918
0.24445487 0.49606532 0.08020139
0.99486060 0.74560716 0.08013729
0.74461800 0.24612377 0.08005257
0.74444569 0.99612560 0.08013425
0.49404160 0.24627461 0.08015457
0.99496244 0.99547949 0.08028400
0.32840708 0.32909751 0.15800375
0.07793326 0.57895483 0.15743822
0.07860596 0.32894931 0.15811921
0.82780477 0.57854607 0.15754895
0.57840407 0.07927419 0.15788512
0.57811394 0.82881684 0.15767816
0.32826027 0.07870846 0.15763794
0.82785775 0.82945009 0.15755183
0.57835625 0.57819782 0.15796505
0.57873242 0.32856394 0.15781905
0.32883481 0.57843946 0.15781545
0.82794729 0.32886229 0.15786377
0.32799120 0.82912203 0.15759835
0.07780428 0.07904736 0.15762837
0.07838847 0.82858242 0.15798345
0.82772137 0.07925226 0.15791626
0.41417715 0.40933537 0.23637905
0.41218415 0.16050307 0.23657199
0.16055106 0.41126991 0.23608056
0.66202156 0.16168844 0.23791880
0.16195505 0.66279480 0.23537266
0.91085022 0.91232190 0.23675220
0.90914276 0.66281291 0.23554427
0.66133356 0.91189195 0.23656766
0.16192843 0.16058654 0.23660455
0.91086604 0.41138053 0.23665094
0.91179456 0.16137403 0.23662148
0.66234789 0.41061089 0.23786668
0.41197361 0.91108861 0.23663256
0.41264522 0.66256793 0.23672401
0.16218439 0.91195464 0.23665710
0.66148755 0.66118445 0.23669576
0.55988351 0.37453899 0.32481236
0.45192790 0.57550312 0.30894420
0.25406541 0.49480876 0.32576251
0.11317659 0.63416924 0.32402647
0.43389284 0.49963481 0.32144180
0.15656647 0.53716556 0.31461465
0.58762223 0.35827497 0.37433879
0.33320236 0.47547776 0.39611911
0.45679216 0.49635204 0.38849793
position of ions in cartesian coordinates (Angst):
11.00384610 6.36660627 0.02614456
9.61858848 8.76577781 0.02126259
8.23372299 6.36611285 0.02933538
6.84738230 8.76681122 0.02609459
12.39076658 3.96407238 0.02894811
11.00511270 1.56457007 0.02842139
9.61919231 3.96554938 0.02567129
2.68866567 1.56585966 0.02578314
15.16259126 8.76655150 0.03144982
13.77511375 6.36597757 0.02763640
12.38939093 8.76590877 0.02667767
5.46149271 6.36558678 0.02910471
8.23305233 1.56391467 0.02736795
6.84739376 3.96506422 0.02998558
5.46092327 1.56464506 0.02897310
4.07501929 3.96460872 0.02804429
12.38932158 7.16288061 2.32457150
11.00468559 4.76297062 2.32492971
9.61875012 7.16513457 2.32789509
13.77957567 4.76260250 2.32811531
11.00313671 9.56362727 2.32514267
4.07780687 2.36603653 2.33023875
8.23489234 9.56581354 2.31942051
12.39791158 2.36630951 2.33251210
8.23013865 4.76546011 2.32847382
6.84641346 7.16139573 2.32939856
5.46015940 4.76298925 2.33004381
15.16315453 7.15897432 2.32818155
9.61987925 2.36316635 2.32572023
13.77556594 9.56433625 2.32809323
6.84260017 2.36461464 2.32868358
16.54943819 9.55813260 2.33244383
5.46535150 3.15984173 4.59039001
4.07344490 5.55885590 4.57396000
2.69501015 3.15841879 4.59374441
12.38492872 5.55493117 4.57717698
6.85216001 0.76115402 4.58694353
11.00399500 7.95791509 4.58093084
4.07570484 0.75572215 4.57976235
13.77638981 7.96399526 4.57726065
9.61738765 5.55158744 4.58926569
8.23772546 3.15471864 4.58502403
6.85230814 5.55390755 4.58491944
11.00239947 3.15758326 4.58632326
8.23260122 7.96084538 4.57861217
1.30080323 0.75897611 4.57948432
5.46228964 7.95566430 4.58980025
9.61619418 0.76094346 4.58784822
6.86107011 3.93024847 6.86738151
5.45958470 1.54107608 6.87298688
4.05986727 3.94882303 6.85870965
8.23607789 1.55245745 6.91211496
5.46974863 6.36384842 6.83814345
15.15591462 8.75969197 6.87822241
13.75384376 6.36402231 6.84312913
12.38716518 8.75556379 6.87286108
2.68548750 1.54187752 6.87393283
12.37914696 3.94988515 6.87528057
11.00354302 1.54943863 6.87442468
9.61958485 3.94249542 6.91060075
9.61808330 8.74785049 6.87474658
8.24786760 6.36167012 6.87740343
6.85349622 8.75616571 6.87545953
10.99908815 6.34838659 6.87658270
8.28360986 3.59614976 9.43658245
8.20075136 5.52571418 8.97557413
5.55974481 4.75092434 9.46418660
4.77026242 6.08899907 9.41375045
7.58022634 4.79726183 9.33865955
4.71358667 5.15761470 9.14031438
8.50098748 3.43999018 10.87544469
6.32996777 4.56531704 11.50821551
7.81591092 4.76574220 11.28680185
--------------------------------------------------------------------------------------------------------
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 4616 (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) : 0.4224302E+04 (-0.2537980E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14451.325217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009621 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191393
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404789.30481054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46519740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00101916
eigenvalues EBANDS = 2483.33114191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.30214713 eV
energy without entropy = 4224.30112797 energy(sigma->0) = 4224.30180741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4326625E+04 (-0.3922768E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14451.325217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009621 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191393
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404789.30481054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46519740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00318712
eigenvalues EBANDS = -1843.29649759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.32332440 eV
energy without entropy = -102.32651152 energy(sigma->0) = -102.32438678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3228355E+03 (-0.3020364E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14451.325217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009621 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191393
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404789.30481054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46519740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00925015
eigenvalues EBANDS = -2166.13804101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.15880479 eV
energy without entropy = -425.16805494 energy(sigma->0) = -425.16188818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8680891E+01 (-0.8571101E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14451.325217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009621 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191393
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404789.30481054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46519740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01092906
eigenvalues EBANDS = -2174.82061083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.83969571 eV
energy without entropy = -433.85062477 energy(sigma->0) = -433.84333873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2942982E+00 (-0.2933580E+00)
number of electron 674.0000009 magnetization 69.8708893
augmentation part 188.2847066 magnetization 53.6285536
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14451.325217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97565E+01 rms(broyden)= 0.97561E+01
rms(prec ) = 0.98339E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191393
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404789.30481054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46519740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01107506
eigenvalues EBANDS = -2175.11505498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.13399386 eV
energy without entropy = -434.14506892 energy(sigma->0) = -434.13768555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9678
total energy-change (2. order) : 0.4661448E+02 (-0.1081569E+02)
number of electron 674.0000010 magnetization 67.5345295
augmentation part 199.7591282 magnetization 49.7700599
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.806770 electrons x Angstroem
Tr[quadrupol] -14437.783630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019042 eV
added-field ion interaction 1.905943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74349E+01 rms(broyden)= 0.74341E+01
rms(prec ) = 0.80334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8067
0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53919358
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -403947.07056384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51441400
PAW double counting = 51889.91382045 -50181.69680701
entropy T*S EENTRO = 0.00098211
eigenvalues EBANDS = -2887.01631451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.51951365 eV
energy without entropy = -387.52049576 energy(sigma->0) = -387.51984102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11364
total energy-change (2. order) :-0.3949827E+03 (-0.3997349E+02)
number of electron 674.0000009 magnetization 66.2571723
augmentation part 182.0434974 magnetization 46.6608645
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.604798 electrons x Angstroem
Tr[quadrupol] -14460.131470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.276226 eV
added-field ion interaction -114.135000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15344E+02 rms(broyden)= 0.15343E+02
rms(prec ) = 0.20318E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5318
0.9384 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.24106640
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404815.16761041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54072688
PAW double counting = 55231.10625599 -53550.61946510
entropy T*S EENTRO = -0.00024570
eigenvalues EBANDS = -2256.89869171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -782.50220208 eV
energy without entropy = -782.50195638 energy(sigma->0) = -782.50212018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9962
total energy-change (2. order) : 0.3019918E+03 (-0.8544390E+01)
number of electron 674.0000010 magnetization 62.9776083
augmentation part 195.0926578 magnetization 52.7371258
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.668792 electrons x Angstroem
Tr[quadrupol] -14459.311051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013085 eV
added-field ion interaction 17.543427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84583E+01 rms(broyden)= 0.84580E+01
rms(prec ) = 0.95336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
1.3214 0.3408 0.1451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.18263401
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404663.19899006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95552954
PAW double counting = 56910.38067144 -55250.72043011
entropy T*S EENTRO = 0.01108196
eigenvalues EBANDS = -2218.41668033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -480.51042198 eV
energy without entropy = -480.52150394 energy(sigma->0) = -480.51411597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) : 0.5100392E+02 (-0.7510589E+01)
number of electron 674.0000010 magnetization 60.1545590
augmentation part 199.8892534 magnetization 50.5405172
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.383279 electrons x Angstroem
Tr[quadrupol] -14437.180505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055979 eV
added-field ion interaction -44.539937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63500E+01 rms(broyden)= 0.63498E+01
rms(prec ) = 0.87806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
1.7550 0.6262 0.3202 0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.05637629
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -403969.12253034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.17182762
PAW double counting = 59939.33041185 -58313.49389655
entropy T*S EENTRO = -0.01565262
eigenvalues EBANDS = -2772.72879773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.50649992 eV
energy without entropy = -429.49084729 energy(sigma->0) = -429.50128238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.5904900E+02 (-0.2986729E+01)
number of electron 674.0000010 magnetization 58.2422359
augmentation part 200.3641774 magnetization 39.4831575
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.718625 electrons x Angstroem
Tr[quadrupol] -14462.607192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015108 eV
added-field ion interaction -23.138867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32138E+01 rms(broyden)= 0.32134E+01
rms(prec ) = 0.36761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6937
2.0783 0.4710 0.4022 0.4022 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.49831691
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404549.90234236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05353055
PAW double counting = 60717.84113913 -59092.18818367
entropy T*S EENTRO = -0.00571297
eigenvalues EBANDS = -2160.05001165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.45750249 eV
energy without entropy = -370.45178952 energy(sigma->0) = -370.45559817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9954
total energy-change (2. order) : 0.1087289E+01 (-0.1397997E+01)
number of electron 674.0000010 magnetization 56.9374875
augmentation part 201.3537556 magnetization 41.0021286
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.234836 electrons x Angstroem
Tr[quadrupol] -14453.922158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001613 eV
added-field ion interaction -7.561433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19012E+01 rms(broyden)= 0.19006E+01
rms(prec ) = 0.19844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
2.0698 0.5969 0.5969 0.1148 0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.08924631
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404363.61677774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.34514438
PAW double counting = 61652.33685141 -60036.39618653
entropy T*S EENTRO = -0.02458633
eigenvalues EBANDS = -2347.39966647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.37021341 eV
energy without entropy = -369.34562708 energy(sigma->0) = -369.36201796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) :-0.1971121E+01 (-0.3353798E+00)
number of electron 674.0000010 magnetization 55.7875145
augmentation part 201.0507074 magnetization 39.2873700
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.067777 electrons x Angstroem
Tr[quadrupol] -14454.112842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 2.384561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12755E+01 rms(broyden)= 0.12754E+01
rms(prec ) = 0.13343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
2.0286 0.7205 0.7205 0.1148 0.4116 0.3294 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.03671951
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404376.94350238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.00233151
PAW double counting = 61611.18011732 -59992.71207291
entropy T*S EENTRO = -0.00605490
eigenvalues EBANDS = -2347.19463370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.34133398 eV
energy without entropy = -371.33527909 energy(sigma->0) = -371.33931568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.2482384E+01 (-0.1848037E+00)
number of electron 674.0000010 magnetization 53.7642114
augmentation part 200.8572517 magnetization 37.9377557
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.068541 electrons x Angstroem
Tr[quadrupol] -14453.126690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 2.411423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13537E+01 rms(broyden)= 0.13537E+01
rms(prec ) = 0.14317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
2.0166 0.8967 0.8967 0.5490 0.1148 0.3468 0.3468 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.06357837
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404364.72099918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.64161199
PAW double counting = 61523.26649390 -59903.02371591
entropy T*S EENTRO = -0.00626294
eigenvalues EBANDS = -2362.34018567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.82371787 eV
energy without entropy = -373.81745494 energy(sigma->0) = -373.82163023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.3524766E+01 (-0.1434017E+00)
number of electron 674.0000010 magnetization 50.7942774
augmentation part 200.7381312 magnetization 34.8347413
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.164929 electrons x Angstroem
Tr[quadrupol] -14451.545350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000796 eV
added-field ion interaction 9.739313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11308E+01 rms(broyden)= 0.11308E+01
rms(prec ) = 0.11756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.0955 1.1186 1.1186 0.6975 0.1148 0.4391 0.3301 0.3301 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.39080973
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404334.56061105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.09812630
PAW double counting = 61499.78499009 -59878.58537524
entropy T*S EENTRO = -0.00466660
eigenvalues EBANDS = -2401.76751851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.34848370 eV
energy without entropy = -377.34381710 energy(sigma->0) = -377.34692816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.4916801E+01 (-0.1358719E+00)
number of electron 674.0000010 magnetization 48.2734997
augmentation part 200.6412378 magnetization 32.5205813
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.527115 electrons x Angstroem
Tr[quadrupol] -14449.710539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008129 eV
added-field ion interaction 18.545180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75770E+00 rms(broyden)= 0.75767E+00
rms(prec ) = 0.79012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
2.0665 1.2330 1.2330 0.7330 0.1148 0.4593 0.4593 0.3201 0.3201 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.18934362
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404307.64822238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60425207
PAW double counting = 61569.30276347 -59948.48961580
entropy T*S EENTRO = -0.00160960
eigenvalues EBANDS = -2438.51795742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26528446 eV
energy without entropy = -382.26367486 energy(sigma->0) = -382.26474793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) :-0.6024647E+01 (-0.1252340E+00)
number of electron 674.0000010 magnetization 46.0760369
augmentation part 200.5110651 magnetization 31.2167217
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.585616 electrons x Angstroem
Tr[quadrupol] -14449.000228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010033 eV
added-field ion interaction 34.581510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76887E+00 rms(broyden)= 0.76884E+00
rms(prec ) = 0.79881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
1.9306 1.9306 0.8387 0.8387 0.6174 0.5501 0.1148 0.3325 0.3325 0.2663
0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.22376913
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404289.44609861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.41210528
PAW double counting = 61514.58575963 -59893.09029659
entropy T*S EENTRO = -0.00540265
eigenvalues EBANDS = -2475.26552915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.28993139 eV
energy without entropy = -388.28452874 energy(sigma->0) = -388.28813051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11069
total energy-change (2. order) :-0.3369056E+01 (-0.1096950E+00)
number of electron 674.0000010 magnetization 42.7698126
augmentation part 200.3737772 magnetization 28.5757585
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.538490 electrons x Angstroem
Tr[quadrupol] -14448.306431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008483 eV
added-field ion interaction 35.011977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72575E+00 rms(broyden)= 0.72573E+00
rms(prec ) = 0.78262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
2.2878 2.2878 1.0375 1.0375 0.6069 0.6069 0.1148 0.3585 0.3400 0.3400
0.2593 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.65578589
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404281.78627168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.55704571
PAW double counting = 61390.90610395 -59768.11162272
entropy T*S EENTRO = -0.00920289
eigenvalues EBANDS = -2486.16658716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.65898733 eV
energy without entropy = -391.64978444 energy(sigma->0) = -391.65591970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.4623218E+01 (-0.1741478E+00)
number of electron 674.0000010 magnetization 40.2515609
augmentation part 200.2218129 magnetization 27.2691644
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.570716 electrons x Angstroem
Tr[quadrupol] -14448.561858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009529 eV
added-field ion interaction 37.107246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68293E+00 rms(broyden)= 0.68292E+00
rms(prec ) = 0.72200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
2.5158 2.5158 1.1286 1.1286 0.6053 0.6053 0.1148 0.3935 0.3935 0.3127
0.3127 0.2042 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.75000957
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404291.36272303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.70899248
PAW double counting = 61268.70169016 -59644.93870730
entropy T*S EENTRO = -0.01782214
eigenvalues EBANDS = -2481.41940654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.28220523 eV
energy without entropy = -396.26438309 energy(sigma->0) = -396.27626452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.2702434E+01 (-0.7912945E-01)
number of electron 674.0000010 magnetization 37.4250612
augmentation part 200.1777609 magnetization 25.3088658
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.605832 electrons x Angstroem
Tr[quadrupol] -14448.768635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010738 eV
added-field ion interaction 37.582865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54475E+00 rms(broyden)= 0.54474E+00
rms(prec ) = 0.56241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
2.6188 2.6188 1.1772 1.1772 0.5919 0.5919 0.5234 0.4571 0.1148 0.3260
0.3260 0.2581 0.2012 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.22442013
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404295.79353997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.80124647
PAW double counting = 61223.17550219 -59599.30162333
entropy T*S EENTRO = -0.01898035
eigenvalues EBANDS = -2478.36742549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.98463877 eV
energy without entropy = -398.96565843 energy(sigma->0) = -398.97831199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) :-0.2826767E+01 (-0.6696961E-01)
number of electron 674.0000010 magnetization 32.3870851
augmentation part 200.1887126 magnetization 21.2847911
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.606419 electrons x Angstroem
Tr[quadrupol] -14448.762469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010759 eV
added-field ion interaction 34.000631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47748E+00 rms(broyden)= 0.47747E+00
rms(prec ) = 0.48734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
3.6045 2.3222 1.2904 1.2904 0.7294 0.7294 0.6188 0.4559 0.4559 0.1148
0.3257 0.3257 0.2616 0.2044 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.64216463
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404294.42233332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.55449918
PAW double counting = 61210.27615138 -59586.73398445
entropy T*S EENTRO = -0.01557029
eigenvalues EBANDS = -2476.40809464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.81140595 eV
energy without entropy = -401.79583566 energy(sigma->0) = -401.80621585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12578
total energy-change (2. order) :-0.4541494E+01 (-0.1605129E+00)
number of electron 674.0000010 magnetization 26.0014473
augmentation part 200.0959692 magnetization 16.6017265
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.505168 electrons x Angstroem
Tr[quadrupol] -14449.086406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007466 eV
added-field ion interaction 23.801977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47485E+00 rms(broyden)= 0.47484E+00
rms(prec ) = 0.50162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9505
5.1737 2.2108 1.4223 1.4223 0.8260 0.8260 0.6373 0.4623 0.4623 0.1148
0.3256 0.3256 0.3384 0.2552 0.2041 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.44680416
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404298.93781318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91509308
PAW double counting = 61160.30583236 -59536.81308332
entropy T*S EENTRO = -0.01558387
eigenvalues EBANDS = -2462.54991100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.35290020 eV
energy without entropy = -406.33731633 energy(sigma->0) = -406.34770558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13049
total energy-change (2. order) :-0.3752595E+01 (-0.1896774E+00)
number of electron 674.0000010 magnetization 24.1762211
augmentation part 199.9723361 magnetization 17.3519641
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.323991 electrons x Angstroem
Tr[quadrupol] -14450.248809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003071 eV
added-field ion interaction 13.332151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50174E+00 rms(broyden)= 0.50172E+00
rms(prec ) = 0.55113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9372
5.5348 2.2409 1.4433 1.4433 0.8467 0.8467 0.6254 0.4546 0.4546 0.1148
0.3589 0.3301 0.3301 0.2523 0.2523 0.2039 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.98137214
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404313.20673080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88067935
PAW double counting = 61069.18794905 -59445.47566182
entropy T*S EENTRO = -0.02848195
eigenvalues EBANDS = -2438.74038287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10549532 eV
energy without entropy = -410.07701337 energy(sigma->0) = -410.09600134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.6185960E+00 (-0.1786241E-01)
number of electron 674.0000010 magnetization 23.7178107
augmentation part 199.9337423 magnetization 17.7511839
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.253694 electrons x Angstroem
Tr[quadrupol] -14450.853557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001883 eV
added-field ion interaction 9.682503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47906E+00 rms(broyden)= 0.47905E+00
rms(prec ) = 0.52278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
5.5408 2.2427 1.4436 1.4436 0.8470 0.8470 0.6249 0.4532 0.4532 0.1148
0.3572 0.3301 0.3301 0.2509 0.2509 0.2038 0.1993 0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.33291286
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404321.16789182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37587325
PAW double counting = 61033.93584626 -59410.11483747
entropy T*S EENTRO = -0.03135935
eigenvalues EBANDS = -2427.35039664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72409134 eV
energy without entropy = -410.69273199 energy(sigma->0) = -410.71363822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10565
total energy-change (2. order) :-0.1733878E+00 (-0.3103645E-02)
number of electron 674.0000010 magnetization 24.6439264
augmentation part 199.9288027 magnetization 18.9328492
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.235096 electrons x Angstroem
Tr[quadrupol] -14451.022156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001617 eV
added-field ion interaction 8.271244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47941E+00 rms(broyden)= 0.47941E+00
rms(prec ) = 0.52106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
5.4957 2.1954 1.4430 1.4430 0.7154 0.8569 0.8569 0.6368 0.4953 0.4953
0.1148 0.3902 0.3299 0.3299 0.3129 0.2584 0.2037 0.1978 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.92191980
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404323.33575452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22131177
PAW double counting = 61024.71327400 -59400.87267133
entropy T*S EENTRO = -0.03143806
eigenvalues EBANDS = -2423.80988236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89747914 eV
energy without entropy = -410.86604108 energy(sigma->0) = -410.88699978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) : 0.2207581E+00 (-0.2171120E-02)
number of electron 674.0000010 magnetization 28.1202936
augmentation part 199.9448796 magnetization 21.8400546
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.260203 electrons x Angstroem
Tr[quadrupol] -14450.682195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001981 eV
added-field ion interaction 9.154573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46970E+00 rms(broyden)= 0.46970E+00
rms(prec ) = 0.51766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
5.9174 2.3374 2.0361 1.4654 1.4654 0.8897 0.8897 0.6752 0.6035 0.6035
0.1148 0.4099 0.4099 0.3257 0.3257 0.2831 0.2563 0.2042 0.2005 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.80488473
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404319.73676950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43240224
PAW double counting = 61044.32554989 -59420.54290246
entropy T*S EENTRO = -0.03043027
eigenvalues EBANDS = -2428.22521722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67672103 eV
energy without entropy = -410.64629076 energy(sigma->0) = -410.66657760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13387
total energy-change (2. order) : 0.5661046E+00 (-0.1913246E-01)
number of electron 674.0000010 magnetization 31.5178874
augmentation part 199.9898128 magnetization 23.2140209
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.328140 electrons x Angstroem
Tr[quadrupol] -14449.863595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003150 eV
added-field ion interaction 11.544770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43967E+00 rms(broyden)= 0.43966E+00
rms(prec ) = 0.47702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
6.3666 4.3539 1.8226 1.5417 1.5417 0.9488 0.9488 0.6795 0.6795 0.6243
0.4658 0.4658 0.1148 0.3268 0.3268 0.3335 0.2596 0.2524 0.2042 0.2003
0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.19391193
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404312.70635272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11233069
PAW double counting = 61118.87682054 -59495.41387207
entropy T*S EENTRO = -0.01398975
eigenvalues EBANDS = -2437.45522665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11061645 eV
energy without entropy = -410.09662670 energy(sigma->0) = -410.10595320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13523
total energy-change (2. order) : 0.2836778E+00 (-0.1507805E-01)
number of electron 674.0000010 magnetization 32.5204950
augmentation part 200.0050534 magnetization 22.9374638
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.375391 electrons x Angstroem
Tr[quadrupol] -14449.398272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004123 eV
added-field ion interaction 13.207153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51224E+00 rms(broyden)= 0.51223E+00
rms(prec ) = 0.52518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
6.2531 4.8530 1.8036 1.6799 1.4419 0.9569 0.9569 0.6790 0.6790 0.6128
0.4672 0.4672 0.1148 0.3268 0.3268 0.3346 0.2591 0.2519 0.2042 0.2003
0.1714 0.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.85532255
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404310.05764400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63089547
PAW double counting = 61167.60213943 -59544.33427063
entropy T*S EENTRO = -0.00999593
eigenvalues EBANDS = -2441.80914709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82693864 eV
energy without entropy = -409.81694271 energy(sigma->0) = -409.82360666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) : 0.1481202E+00 (-0.1106249E-02)
number of electron 674.0000010 magnetization 24.3126687
augmentation part 200.0114592 magnetization 14.4757614
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.390087 electrons x Angstroem
Tr[quadrupol] -14449.171285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004452 eV
added-field ion interaction 13.724198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54151E+00 rms(broyden)= 0.54151E+00
rms(prec ) = 0.55276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0444
8.2390 1.6535 1.6535 1.7967 1.6233 1.6233 0.9361 0.9361 0.7398 0.7398
0.5541 0.5541 0.4805 0.1148 0.3633 0.3267 0.3267 0.2826 0.2566 0.2436
0.2042 0.2004 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.37203846
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404307.85680951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82285246
PAW double counting = 61177.25613373 -59553.98262530
entropy T*S EENTRO = -0.00983851
eigenvalues EBANDS = -2444.57633133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67881842 eV
energy without entropy = -409.66897991 energy(sigma->0) = -409.67553892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15862
total energy-change (2. order) :-0.1491321E+01 (-0.6219389E-01)
number of electron 674.0000010 magnetization 17.9829905
augmentation part 199.9704287 magnetization 11.0183497
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.235980 electrons x Angstroem
Tr[quadrupol] -14452.179275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001629 eV
added-field ion interaction 17.455379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54481E+00 rms(broyden)= 0.54479E+00
rms(prec ) = 0.56338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
10.5691 1.9714 1.9714 1.8857 1.7172 1.7172 0.9424 0.9424 0.7602 0.7602
0.5631 0.5631 0.1148 0.4321 0.3981 0.3259 0.3259 0.3070 0.2595 0.2544
0.2043 0.2003 0.2194 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.10604223
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404334.40520999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14627935
PAW double counting = 61094.45482112 -59471.26397647
entropy T*S EENTRO = -0.02538681
eigenvalues EBANDS = -2421.47847030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17013930 eV
energy without entropy = -411.14475249 energy(sigma->0) = -411.16167703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15596
total energy-change (2. order) :-0.7380372E+00 (-0.3404909E-01)
number of electron 674.0000010 magnetization 9.9616821
augmentation part 199.9173053 magnetization 6.0146547
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.013273 electrons x Angstroem
Tr[quadrupol] -14453.945723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.466978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60835E+00 rms(broyden)= 0.60833E+00
rms(prec ) = 0.61929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
14.4454 2.1291 2.1291 1.9636 1.7798 1.7798 0.9607 0.9607 0.7620 0.7620
0.5579 0.5579 0.4306 0.4306 0.1148 0.3823 0.3254 0.3254 0.3035 0.2576
0.2484 0.2042 0.2004 0.1719 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11926536
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404356.51109542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25346171
PAW double counting = 61031.42963589 -59408.32211495
entropy T*S EENTRO = -0.02409399
eigenvalues EBANDS = -2382.14899665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90817648 eV
energy without entropy = -411.88408249 energy(sigma->0) = -411.90014515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15183
total energy-change (2. order) :-0.1306070E+01 (-0.3042368E-01)
number of electron 674.0000010 magnetization 6.5616026
augmentation part 199.8908586 magnetization 5.0803041
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.227254 electrons x Angstroem
Tr[quadrupol] -14456.562347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001511 eV
added-field ion interaction -4.605128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47661E+00 rms(broyden)= 0.47659E+00
rms(prec ) = 0.49303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
15.5628 2.1947 2.1947 1.9631 1.7428 1.7428 0.9597 0.9597 0.7415 0.7415
0.5535 0.5535 0.1148 0.4020 0.4020 0.4143 0.3601 0.3290 0.3290 0.2642
0.2535 0.2484 0.2041 0.2005 0.1710 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.04565392
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404380.64902168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85699558
PAW double counting = 60962.09213488 -59339.01515819
entropy T*S EENTRO = 0.01525551
eigenvalues EBANDS = -2352.85586821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21424663 eV
energy without entropy = -413.22950214 energy(sigma->0) = -413.21933180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12143
total energy-change (2. order) :-0.4965278E+00 (-0.4493689E-02)
number of electron 674.0000010 magnetization 6.2136147
augmentation part 199.9056837 magnetization 5.1357402
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.297579 electrons x Angstroem
Tr[quadrupol] -14457.583374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002591 eV
added-field ion interaction -4.254487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32671E+00 rms(broyden)= 0.32670E+00
rms(prec ) = 0.33990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
15.7417 2.2826 2.2826 1.9072 1.7319 1.7319 0.9492 0.9492 0.7254 0.7254
0.4907 0.4907 0.5726 0.5726 0.1148 0.4309 0.4309 0.3256 0.3256 0.3539
0.2940 0.2576 0.2469 0.2042 0.2004 0.1716 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39521508
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404387.02402638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30888550
PAW double counting = 60938.23258781 -59315.18222750
entropy T*S EENTRO = 0.01419078
eigenvalues EBANDS = -2346.75116132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71077448 eV
energy without entropy = -413.72496526 energy(sigma->0) = -413.71550474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10473
total energy-change (2. order) :-0.2321389E-01 (-0.1026323E-02)
number of electron 674.0000010 magnetization 5.6690458
augmentation part 199.9180922 magnetization 4.6817639
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.288957 electrons x Angstroem
Tr[quadrupol] -14457.590694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002443 eV
added-field ion interaction -3.269073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28696E+00 rms(broyden)= 0.28696E+00
rms(prec ) = 0.29656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
17.4262 2.5229 2.5229 1.8919 1.8919 1.5655 0.9382 0.9382 0.9130 0.9130
0.7521 0.7521 0.5842 0.5842 0.4542 0.4542 0.1148 0.3790 0.3263 0.3263
0.3151 0.2791 0.2572 0.2457 0.2042 0.2004 0.1715 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38077632
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404382.76868758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25796540
PAW double counting = 60947.42008494 -59324.49402196
entropy T*S EENTRO = 0.01196314
eigenvalues EBANDS = -2351.83783020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73398837 eV
energy without entropy = -413.74595151 energy(sigma->0) = -413.73797608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11820
total energy-change (2. order) :-0.2315610E+00 (-0.2896169E-02)
number of electron 674.0000010 magnetization 4.1178271
augmentation part 199.9627103 magnetization 3.2643734
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.236272 electrons x Angstroem
Tr[quadrupol] -14457.003295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001633 eV
added-field ion interaction -11.837350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24110E+00 rms(broyden)= 0.24109E+00
rms(prec ) = 0.25084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
19.5793 2.4647 2.4647 2.0427 2.0427 1.4071 1.1108 1.1108 0.9535 0.9535
0.7372 0.7372 0.5741 0.5741 0.4627 0.4627 0.1148 0.4293 0.3266 0.3266
0.3552 0.2908 0.2578 0.2578 0.2433 0.2042 0.2004 0.1715 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.81330982
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404368.84150033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89988213
PAW double counting = 60987.32028064 -59364.92585896
entropy T*S EENTRO = 0.00977297
eigenvalues EBANDS = -2356.53719718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96554934 eV
energy without entropy = -413.97532231 energy(sigma->0) = -413.96880700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.1987804E+00 (-0.2213408E-02)
number of electron 674.0000010 magnetization 2.6082517
augmentation part 200.0055699 magnetization 1.9932949
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.285802 electrons x Angstroem
Tr[quadrupol] -14457.368475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002390 eV
added-field ion interaction -8.349763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20526E+00 rms(broyden)= 0.20526E+00
rms(prec ) = 0.23196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
21.3980 2.3034 2.3034 2.1336 2.1336 1.4299 1.2368 1.2368 0.9940 0.9940
0.7198 0.7198 0.6031 0.6031 0.4928 0.4818 0.4818 0.1148 0.3717 0.3264
0.3264 0.3045 0.2773 0.2575 0.2453 0.2042 0.2004 0.1715 0.1760 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.30014008
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404358.77004573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57878906
PAW double counting = 60999.69539755 -59377.65019182
entropy T*S EENTRO = 0.00316766
eigenvalues EBANDS = -2369.61734809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16432972 eV
energy without entropy = -414.16749738 energy(sigma->0) = -414.16538561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.6418698E-01 (-0.1533880E-02)
number of electron 674.0000010 magnetization 1.9819972
augmentation part 200.0411101 magnetization 1.6625573
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.308383 electrons x Angstroem
Tr[quadrupol] -14457.598681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002782 eV
added-field ion interaction -6.249160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13377E+00 rms(broyden)= 0.13377E+00
rms(prec ) = 0.15101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
22.3848 2.2436 2.2436 2.1328 2.1328 1.5184 1.3414 1.3414 1.0508 1.0508
0.7462 0.7462 0.5929 0.5929 0.5465 0.5465 0.4339 0.4339 0.1148 0.3264
0.3264 0.3500 0.2982 0.2719 0.2565 0.2456 0.2042 0.2004 0.1760 0.1714
0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.40035075
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404349.98623677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40008951
PAW double counting = 60992.19507720 -59370.26489203
entropy T*S EENTRO = 0.00026786
eigenvalues EBANDS = -2380.26893478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22851670 eV
energy without entropy = -414.22878455 energy(sigma->0) = -414.22860598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10698
total energy-change (2. order) :-0.1687290E+00 (-0.9703285E-03)
number of electron 674.0000010 magnetization 1.9204174
augmentation part 200.0690522 magnetization 1.7418331
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.258874 electrons x Angstroem
Tr[quadrupol] -14457.003021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001961 eV
added-field ion interaction -12.197368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11910E+00 rms(broyden)= 0.11909E+00
rms(prec ) = 0.13056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
22.5041 2.4644 2.4644 2.0558 2.0558 1.4660 1.3702 1.3702 1.0691 1.0691
0.7752 0.7752 0.6036 0.6036 0.5598 0.5598 0.4507 0.4507 0.1148 0.3266
0.3266 0.3391 0.3391 0.2965 0.2633 0.2583 0.2454 0.2042 0.2004 0.1758
0.1716 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.45296445
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404335.95356117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14498464
PAW double counting = 60989.09438119 -59367.20605985
entropy T*S EENTRO = -0.00012701
eigenvalues EBANDS = -2388.22558955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39724575 eV
energy without entropy = -414.39711874 energy(sigma->0) = -414.39720341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.6506638E-01 (-0.6804845E-03)
number of electron 674.0000010 magnetization 1.7024643
augmentation part 200.0881446 magnetization 1.5286349
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.234210 electrons x Angstroem
Tr[quadrupol] -14456.633474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001605 eV
added-field ion interaction -6.842485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80978E-01 rms(broyden)= 0.80976E-01
rms(prec ) = 0.85261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
22.7503 2.7583 2.7583 1.9979 1.9979 1.5674 1.4155 1.4155 1.0488 1.0488
0.8194 0.8194 0.7115 0.7115 0.5914 0.5914 0.4569 0.4569 0.4573 0.1148
0.3266 0.3266 0.3523 0.3104 0.2869 0.2633 0.2564 0.2455 0.2042 0.2004
0.1758 0.1715 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80820287
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404320.05046255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00535857
PAW double counting = 61002.17858091 -59380.42729400
entropy T*S EENTRO = -0.00092691
eigenvalues EBANDS = -2409.27153258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46231212 eV
energy without entropy = -414.46138521 energy(sigma->0) = -414.46200315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.1744128E+00 (-0.1310615E-02)
number of electron 674.0000010 magnetization 1.4306682
augmentation part 200.1123752 magnetization 1.2860977
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.159592 electrons x Angstroem
Tr[quadrupol] -14455.519142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000745 eV
added-field ion interaction -7.519502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69636E-01 rms(broyden)= 0.69632E-01
rms(prec ) = 0.74786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
23.0260 2.8017 2.8017 1.9917 1.9917 1.8653 1.4041 1.4041 1.0699 1.0699
0.8563 0.8563 0.7649 0.7649 0.5832 0.5832 0.4703 0.4703 0.4826 0.1148
0.3833 0.3264 0.3264 0.3573 0.2961 0.2785 0.2564 0.2518 0.2457 0.2042
0.2004 0.1758 0.1715 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.13204523
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404292.83109339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72339899
PAW double counting = 61014.32720540 -59392.66367859
entropy T*S EENTRO = -0.00170232
eigenvalues EBANDS = -2435.61866185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63672497 eV
energy without entropy = -414.63502265 energy(sigma->0) = -414.63615753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.7104097E-01 (-0.1093951E-02)
number of electron 674.0000010 magnetization 1.1281449
augmentation part 200.1287697 magnetization 1.0226867
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.104417 electrons x Angstroem
Tr[quadrupol] -14454.531800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -5.542912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58089E-01 rms(broyden)= 0.58086E-01
rms(prec ) = 0.67528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
23.2555 2.7825 2.7332 2.7332 1.9891 1.9891 1.3564 1.3564 1.0915 1.0915
0.9395 0.9395 0.8202 0.8202 0.5855 0.5855 0.5774 0.5774 0.4503 0.4503
0.1148 0.3265 0.3265 0.3521 0.3521 0.2979 0.2042 0.2004 0.2725 0.2570
0.2460 0.2460 0.1758 0.1715 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.10906135
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404265.89323587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56506544
PAW double counting = 61013.77101875 -59392.04820996
entropy T*S EENTRO = -0.00156187
eigenvalues EBANDS = -2464.50566536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70776594 eV
energy without entropy = -414.70620408 energy(sigma->0) = -414.70724532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12152
total energy-change (2. order) :-0.1208113E+00 (-0.1569974E-02)
number of electron 674.0000010 magnetization 0.6946769
augmentation part 200.1468894 magnetization 0.6180603
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.046086 electrons x Angstroem
Tr[quadrupol] -14453.315731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -2.446427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48310E-01 rms(broyden)= 0.48306E-01
rms(prec ) = 0.53053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
23.4033 4.1299 2.6334 2.6334 2.0228 2.0228 1.3415 1.3415 1.3157 1.0324
1.0324 0.8398 0.8398 0.7176 0.7176 0.5905 0.5905 0.6274 0.4586 0.4586
0.1148 0.4120 0.3265 0.3265 0.3491 0.3188 0.2978 0.2042 0.2004 0.2717
0.2569 0.2457 0.2444 0.1758 0.1715 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.20580326
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404234.50355831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35733535
PAW double counting = 61015.55986531 -59393.78238074
entropy T*S EENTRO = -0.00162834
eigenvalues EBANDS = -2498.95977537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82857727 eV
energy without entropy = -414.82694893 energy(sigma->0) = -414.82803449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11925
total energy-change (2. order) :-0.1211442E+00 (-0.1293761E-02)
number of electron 674.0000010 magnetization 0.4573024
augmentation part 200.1591560 magnetization 0.4283470
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.003144 electrons x Angstroem
Tr[quadrupol] -14452.199737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.148159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35263E-01 rms(broyden)= 0.35260E-01
rms(prec ) = 0.37397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
23.4637 5.4241 2.5704 2.5704 2.0393 2.0393 1.5319 1.3406 1.3406 1.0920
1.0920 0.8505 0.8505 0.7548 0.7548 0.5866 0.5866 0.6318 0.5357 0.4576
0.4576 0.1148 0.3264 0.3264 0.3571 0.3571 0.3006 0.2907 0.2042 0.2004
0.2698 0.2570 0.2453 0.2429 0.1758 0.1715 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80045139
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404207.04102849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17055448
PAW double counting = 61019.71456099 -59397.90461565
entropy T*S EENTRO = -0.00154422
eigenvalues EBANDS = -2528.98386153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94972146 eV
energy without entropy = -414.94817725 energy(sigma->0) = -414.94920672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11231
total energy-change (2. order) :-0.6683538E-01 (-0.4693873E-03)
number of electron 674.0000010 magnetization 0.2580428
augmentation part 200.1644568 magnetization 0.2524383
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.034163 electrons x Angstroem
Tr[quadrupol] -14451.496282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 1.405800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40434E-01 rms(broyden)= 0.40432E-01
rms(prec ) = 0.44448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
23.5365 6.4894 2.5412 2.5412 2.0395 2.0395 1.7164 1.3446 1.3446 1.0995
1.0995 0.8651 0.8651 0.7975 0.7975 0.6429 0.5855 0.5855 0.5720 0.4611
0.4611 0.1148 0.3808 0.3265 0.3265 0.3515 0.3193 0.2964 0.2714 0.2568
0.2455 0.2440 0.2004 0.2042 0.1758 0.1715 0.1688 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05805838
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404191.51148462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07430552
PAW double counting = 61025.92762356 -59404.12916650
entropy T*S EENTRO = -0.00153229
eigenvalues EBANDS = -2545.73012246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01655684 eV
energy without entropy = -415.01502456 energy(sigma->0) = -415.01604608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.5873690E-01 (-0.5008385E-03)
number of electron 674.0000010 magnetization 0.1701506
augmentation part 200.1673249 magnetization 0.1803997
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.060320 electrons x Angstroem
Tr[quadrupol] -14450.853287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 2.122216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33441E-01 rms(broyden)= 0.33440E-01
rms(prec ) = 0.37710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
23.5677 7.5843 2.5737 2.5737 2.0311 2.0311 1.9646 1.3432 1.3432 1.0718
1.0718 0.8693 0.8693 0.8503 0.8503 0.6618 0.6618 0.5882 0.5882 0.5045
0.4534 0.4534 0.1148 0.3264 0.3264 0.3594 0.3594 0.2956 0.2956 0.2042
0.2004 0.2704 0.2569 0.2456 0.2434 0.1758 0.1715 0.1688 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.77440236
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404178.18334402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99258586
PAW double counting = 61031.72387605 -59409.94584923
entropy T*S EENTRO = -0.00127408
eigenvalues EBANDS = -2559.73145225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07529374 eV
energy without entropy = -415.07401966 energy(sigma->0) = -415.07486905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.5201154E-01 (-0.3557927E-03)
number of electron 674.0000010 magnetization 0.1513501
augmentation part 200.1700215 magnetization 0.1603402
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.077009 electrons x Angstroem
Tr[quadrupol] -14450.313832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 2.479599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27335E-01 rms(broyden)= 0.27334E-01
rms(prec ) = 0.29955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
23.5519 8.9695 2.6841 2.6841 2.0306 2.0306 2.1751 1.3421 1.3421 1.0834
1.0834 1.0622 0.8553 0.8553 0.7753 0.7753 0.7787 0.5875 0.5875 0.5354
0.4599 0.4599 0.1148 0.3829 0.3265 0.3265 0.3520 0.3114 0.3045 0.2042
0.2004 0.2791 0.2691 0.2570 0.2456 0.2427 0.1758 0.1715 0.1688 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.13171849
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404167.99985101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.92371045
PAW double counting = 61036.33584582 -59414.58866884
entropy T*S EENTRO = -0.00147481
eigenvalues EBANDS = -2570.22434696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12730528 eV
energy without entropy = -415.12583047 energy(sigma->0) = -415.12681368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11694
total energy-change (2. order) :-0.7201510E-01 (-0.3266845E-03)
number of electron 674.0000010 magnetization 0.1555117
augmentation part 200.1710457 magnetization 0.1495000
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.086950 electrons x Angstroem
Tr[quadrupol] -14449.763374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction 2.540269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24803E-01 rms(broyden)= 0.24802E-01
rms(prec ) = 0.26995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
23.5272 10.1208 2.7791 2.7791 2.2291 2.0297 2.0297 1.3381 1.3381 1.4135
1.0698 1.0698 0.8457 0.8457 0.8699 0.7579 0.7579 0.5873 0.5873 0.5262
0.5262 0.4520 0.4520 0.1148 0.3584 0.3584 0.3265 0.3265 0.3158 0.2970
0.2042 0.2004 0.2727 0.2568 0.2568 0.2454 0.2430 0.1758 0.1715 0.1688
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.19234046
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404159.03420223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84176768
PAW double counting = 61039.36186268 -59417.64593660
entropy T*S EENTRO = -0.00154228
eigenvalues EBANDS = -2579.20937167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19932038 eV
energy without entropy = -415.19777810 energy(sigma->0) = -415.19880628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10869
total energy-change (2. order) :-0.4893458E-01 (-0.8909008E-04)
number of electron 674.0000010 magnetization 0.1437904
augmentation part 200.1679666 magnetization 0.1260728
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.087016 electrons x Angstroem
Tr[quadrupol] -14449.546909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction 2.282566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22486E-01 rms(broyden)= 0.22486E-01
rms(prec ) = 0.25620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
23.4901 10.7367 2.8539 2.8539 2.0292 2.0292 2.1200 1.8117 1.3362 1.3362
1.0691 1.0691 0.9745 0.8488 0.8488 0.7567 0.7567 0.5896 0.5896 0.5718
0.5718 0.4514 0.4514 0.1148 0.3264 0.3264 0.3653 0.3653 0.3556 0.2935
0.2935 0.2042 0.2004 0.2712 0.2575 0.2528 0.2454 0.2419 0.1758 0.1715
0.1688 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93463673
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404156.69907793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79895160
PAW double counting = 61038.78284553 -59417.06392445
entropy T*S EENTRO = -0.00161558
eigenvalues EBANDS = -2581.29583242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24825496 eV
energy without entropy = -415.24663938 energy(sigma->0) = -415.24771643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) :-0.2476190E-01 (-0.2778315E-04)
number of electron 674.0000010 magnetization 0.0900267
augmentation part 200.1627140 magnetization 0.0683870
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.080499 electrons x Angstroem
Tr[quadrupol] -14449.536291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 2.111611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16024E-01 rms(broyden)= 0.16023E-01
rms(prec ) = 0.17739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5532
23.4992 11.1296 2.9927 2.9927 2.0320 2.0320 2.1240 2.1240 1.3382 1.3382
1.1056 1.1056 1.1225 0.8569 0.8569 0.7703 0.7703 0.5889 0.5889 0.6181
0.6181 0.5030 0.4558 0.4558 0.1148 0.3265 0.3265 0.3662 0.3662 0.3246
0.2997 0.2928 0.2042 0.2004 0.2711 0.2569 0.2471 0.2430 0.2448 0.1758
0.1715 0.1688 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76371386
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404158.25858378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78923598
PAW double counting = 61035.85262893 -59414.11167964
entropy T*S EENTRO = -0.00156857
eigenvalues EBANDS = -2579.60252520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27301685 eV
energy without entropy = -415.27144829 energy(sigma->0) = -415.27249400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.1694970E-01 (-0.2405882E-04)
number of electron 674.0000010 magnetization 0.0481813
augmentation part 200.1583968 magnetization 0.0350282
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.068680 electrons x Angstroem
Tr[quadrupol] -14449.596122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 1.801583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11030E-01 rms(broyden)= 0.11029E-01
rms(prec ) = 0.12092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
23.4982 11.3734 3.1374 3.1374 2.2180 2.2180 2.0348 2.0348 1.3399 1.3399
1.2279 1.1280 1.1280 0.8557 0.8557 0.7865 0.7865 0.6486 0.6486 0.5879
0.5879 0.5054 0.4575 0.4575 0.1148 0.4154 0.3620 0.3620 0.3265 0.3265
0.3122 0.3005 0.2882 0.2042 0.2004 0.2701 0.2570 0.2421 0.2471 0.2452
0.1758 0.1715 0.1688 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45373766
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404161.15553442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78719514
PAW double counting = 61032.33063928 -59410.57447020
entropy T*S EENTRO = -0.00150498
eigenvalues EBANDS = -2576.42579059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28996655 eV
energy without entropy = -415.28846157 energy(sigma->0) = -415.28946489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.9501189E-02 (-0.1736697E-04)
number of electron 674.0000010 magnetization -0.0039938
augmentation part 200.1556687 magnetization -0.0082834
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.057490 electrons x Angstroem
Tr[quadrupol] -14449.764935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 3.909482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76093E-02 rms(broyden)= 0.76084E-02
rms(prec ) = 0.85646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
23.8111 10.6478 2.9739 2.7759 2.1767 2.1767 2.1045 1.2798 1.2798 1.4044
1.1420 0.9238 0.7875 0.7875 0.7777 0.7777 0.5950 0.5950 0.5501 0.5385
0.4455 0.3979 0.3687 0.1493 0.3350 0.3218 0.3008 0.3008 0.1670 0.1689
0.1737 0.1759 0.2001 0.2035 0.2785 0.2746 0.2606 0.2527 0.2442 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.56167810
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404163.63904781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78812636
PAW double counting = 61030.08365917 -59408.32165202
entropy T*S EENTRO = -0.00148056
eigenvalues EBANDS = -2576.06651255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29946774 eV
energy without entropy = -415.29798718 energy(sigma->0) = -415.29897422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11736
total energy-change (2. order) :-0.2888722E-02 (-0.3182798E-04)
number of electron 674.0000010 magnetization 0.0060267
augmentation part 200.1498736 magnetization 0.0133289
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.037678 electrons x Angstroem
Tr[quadrupol] -14449.859558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.887710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47750E-02 rms(broyden)= 0.47718E-02
rms(prec ) = 0.55333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
23.7513 11.1987 3.1346 2.7785 2.1844 2.1844 2.0996 1.2840 1.2840 1.3929
1.2229 1.0403 0.7994 0.7994 0.7822 0.7822 0.5989 0.5989 0.5484 0.4857
0.4666 0.4666 0.3963 0.3620 0.1495 0.3331 0.3212 0.1670 0.1689 0.1739
0.1761 0.2001 0.2035 0.2991 0.2855 0.2743 0.2743 0.2608 0.2530 0.2435
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53996127
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404168.97950064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80668845
PAW double counting = 61025.75453184 -59403.96872498
entropy T*S EENTRO = -0.00137779
eigenvalues EBANDS = -2568.74969618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30235646 eV
energy without entropy = -415.30097867 energy(sigma->0) = -415.30189720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8718
total energy-change (2. order) :-0.2184205E-02 (-0.4510415E-05)
number of electron 674.0000010 magnetization -0.0027256
augmentation part 200.1488433 magnetization 0.0021817
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.033876 electrons x Angstroem
Tr[quadrupol] -14449.920458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.707922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36032E-02 rms(broyden)= 0.36026E-02
rms(prec ) = 0.47227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
23.8021 11.4944 3.2159 2.7693 2.1815 2.1815 2.0917 1.2864 1.2864 1.3944
1.2058 1.2058 0.8011 0.8011 0.7846 0.7846 0.6293 0.6293 0.5734 0.5734
0.5462 0.4484 0.3982 0.1494 0.3643 0.3643 0.1670 0.1689 0.1738 0.1760
0.3254 0.2970 0.2970 0.3011 0.2001 0.2035 0.2742 0.2690 0.2608 0.2527
0.2438 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36018104
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404169.68262511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80720573
PAW double counting = 61026.30005094 -59404.51487138
entropy T*S EENTRO = -0.00139911
eigenvalues EBANDS = -2568.86884433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30454067 eV
energy without entropy = -415.30314155 energy(sigma->0) = -415.30407429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7486
total energy-change (2. order) :-0.1164137E-02 (-0.2662747E-05)
number of electron 674.0000010 magnetization -0.0246453
augmentation part 200.1481313 magnetization -0.0193373
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.030328 electrons x Angstroem
Tr[quadrupol] -14449.962698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 2.786280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29259E-02 rms(broyden)= 0.29256E-02
rms(prec ) = 0.39489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
23.8648 11.6340 3.2874 2.7448 2.1835 2.1835 2.0857 1.2794 1.2794 1.4194
1.3061 1.3061 0.7904 0.7904 0.8017 0.8017 0.6892 0.6892 0.6010 0.6010
0.5463 0.4495 0.4495 0.3958 0.1482 0.3685 0.1670 0.1689 0.1737 0.1762
0.3343 0.2001 0.2035 0.3176 0.3012 0.3012 0.2832 0.2742 0.2429 0.2454
0.2607 0.2528 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43854598
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404170.50703875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80820878
PAW double counting = 61026.25209133 -59404.46440561
entropy T*S EENTRO = -0.00141284
eigenvalues EBANDS = -2568.12745525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30570480 eV
energy without entropy = -415.30429196 energy(sigma->0) = -415.30523385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7130
total energy-change (2. order) :-0.9502402E-03 (-0.1858311E-05)
number of electron 674.0000010 magnetization -0.0357264
augmentation part 200.1478442 magnetization -0.0273299
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.026636 electrons x Angstroem
Tr[quadrupol] -14450.003049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 2.526545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18498E-02 rms(broyden)= 0.18494E-02
rms(prec ) = 0.21567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
23.8988 11.8074 3.4057 2.7311 2.1813 2.1813 2.0835 1.8973 1.2826 1.2826
1.3386 1.3386 0.8117 0.8117 0.9261 0.7943 0.7943 0.6085 0.6085 0.5914
0.5870 0.5870 0.4487 0.3964 0.3964 0.1313 0.3627 0.3279 0.3184 0.1670
0.1728 0.1758 0.1688 0.2003 0.2036 0.2984 0.2877 0.2761 0.2724 0.2595
0.2528 0.2429 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.17881716
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404171.53136549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80932563
PAW double counting = 61025.91116759 -59404.12093551
entropy T*S EENTRO = -0.00140282
eigenvalues EBANDS = -2566.84802318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30665504 eV
energy without entropy = -415.30525222 energy(sigma->0) = -415.30618744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7245
total energy-change (2. order) :-0.6533313E-03 (-0.2013364E-05)
number of electron 674.0000010 magnetization -0.0097895
augmentation part 200.1479162 magnetization -0.0004608
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.021280 electrons x Angstroem
Tr[quadrupol] -14450.055089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 2.018533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18102E-02 rms(broyden)= 0.18097E-02
rms(prec ) = 0.19274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
19.5031 11.7420 3.1689 2.2382 2.2382 2.5682 2.1286 1.3471 1.3471 0.8998
0.8998 0.8476 0.8476 0.6817 0.6817 0.7180 0.6769 0.6769 0.5276 0.5276
0.1341 0.3897 0.3897 0.3780 0.3598 0.1668 0.1688 0.1729 0.1756 0.2006
0.3247 0.3214 0.2989 0.2757 0.2701 0.2547 0.2547 0.2425 0.2454 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.67081245
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404173.02471568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81160417
PAW double counting = 61025.65396541 -59403.86343911
entropy T*S EENTRO = -0.00139894
eigenvalues EBANDS = -2564.84989825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30730837 eV
energy without entropy = -415.30590943 energy(sigma->0) = -415.30684206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6348
total energy-change (2. order) :-0.5637799E-04 (-0.6585001E-06)
number of electron 674.0000010 magnetization -0.0168190
augmentation part 200.1478739 magnetization -0.0129199
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.019693 electrons x Angstroem
Tr[quadrupol] -14450.065389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.809267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13014E-02 rms(broyden)= 0.13009E-02
rms(prec ) = 0.17248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
19.3556 11.7740 3.4417 2.2566 2.2566 2.5677 2.1483 1.3243 1.3243 1.1938
0.9157 0.9157 0.8641 0.8641 0.6752 0.6752 0.6322 0.6322 0.5828 0.5187
0.1338 0.4007 0.4007 0.3859 0.3623 0.1668 0.1688 0.1728 0.1757 0.2006
0.3246 0.3217 0.3063 0.2967 0.2759 0.2714 0.2560 0.2544 0.2408 0.2452
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46154818
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404173.49102944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81299636
PAW double counting = 61025.75580736 -59403.96536809
entropy T*S EENTRO = -0.00140313
eigenvalues EBANDS = -2564.17567755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30736475 eV
energy without entropy = -415.30596162 energy(sigma->0) = -415.30689704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6319
total energy-change (2. order) :-0.2875014E-03 (-0.4630008E-06)
number of electron 674.0000010 magnetization -0.0067964
augmentation part 200.1479421 magnetization -0.0016917
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.017451 electrons x Angstroem
Tr[quadrupol] -14450.087716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.551216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10991E-02 rms(broyden)= 0.10985E-02
rms(prec ) = 0.13495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
19.3402 11.7837 3.5893 2.6585 2.1989 2.1989 2.2159 1.5324 1.5324 1.1018
0.8666 0.8666 0.9261 0.9261 0.7063 0.7063 0.6671 0.6671 0.5853 0.5853
0.5123 0.1381 0.3962 0.3962 0.3588 0.1669 0.1686 0.1727 0.1759 0.2003
0.3404 0.2157 0.3240 0.3206 0.3003 0.2829 0.2750 0.2668 0.2516 0.2465
0.2465 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20349921
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404174.14840052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81374625
PAW double counting = 61025.56036463 -59403.77046662
entropy T*S EENTRO = -0.00140470
eigenvalues EBANDS = -2563.26075207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30765225 eV
energy without entropy = -415.30624755 energy(sigma->0) = -415.30718402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5621
total energy-change (2. order) :-0.7363014E-04 (-0.2980381E-06)
number of electron 674.0000010 magnetization -0.0034193
augmentation part 200.1479145 magnetization -0.0007452
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.016200 electrons x Angstroem
Tr[quadrupol] -14450.100705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.343339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68926E-03 rms(broyden)= 0.68843E-03
rms(prec ) = 0.86628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
19.3589 11.7762 4.0407 2.7433 2.2735 2.2735 2.3138 1.8068 1.5231 1.1864
0.8385 0.8385 0.9151 0.9151 0.9068 0.9068 0.6523 0.6523 0.5870 0.5870
0.5613 0.4105 0.4105 0.1378 0.3822 0.3565 0.3411 0.1668 0.1686 0.1725
0.1759 0.1953 0.2031 0.3194 0.3237 0.3003 0.2762 0.2750 0.2672 0.2545
0.2462 0.2462 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99562428
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404174.64585405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81479908
PAW double counting = 61025.56635799 -59403.77687156
entropy T*S EENTRO = -0.00140188
eigenvalues EBANDS = -2562.55614131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30772588 eV
energy without entropy = -415.30632400 energy(sigma->0) = -415.30725859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5859
total energy-change (2. order) :-0.1881233E-03 (-0.4584584E-06)
number of electron 674.0000010 magnetization -0.0005874
augmentation part 200.1479856 magnetization 0.0007730
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.014545 electrons x Angstroem
Tr[quadrupol] -14450.121446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 1.162702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42684E-03 rms(broyden)= 0.42550E-03
rms(prec ) = 0.48688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
19.5282 11.8274 4.3639 2.7913 2.3018 2.3018 2.3654 2.0699 1.5635 1.1503
1.1503 0.8652 0.8652 0.9046 0.9046 0.8143 0.6635 0.6635 0.5899 0.5899
0.5737 0.5218 0.1379 0.4100 0.3955 0.1668 0.1686 0.1725 0.1759 0.1955
0.3593 0.3386 0.3528 0.3238 0.3238 0.3002 0.2025 0.2755 0.2755 0.2663
0.2537 0.2461 0.2461 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81498862
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404175.23564488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81560151
PAW double counting = 61025.57652329 -59403.78796812
entropy T*S EENTRO = -0.00140121
eigenvalues EBANDS = -2561.78577478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30791401 eV
energy without entropy = -415.30651279 energy(sigma->0) = -415.30744694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4530
total energy-change (2. order) :-0.1267383E-03 (-0.2249334E-06)
number of electron 674.0000010 magnetization 0.0020361
augmentation part 200.1479558 magnetization 0.0025458
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.013824 electrons x Angstroem
Tr[quadrupol] -14450.129897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 1.063769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28153E-03 rms(broyden)= 0.27952E-03
rms(prec ) = 0.32507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
12.7597 7.8944 3.0957 2.9850 1.8239 1.8239 2.1043 1.7695 1.7695 1.1666
1.0757 1.0757 0.8695 0.8695 0.8672 0.6518 0.6263 0.5846 0.4918 0.4275
0.4171 0.4171 0.1371 0.3761 0.3523 0.1667 0.1687 0.1724 0.1762 0.1998
0.3218 0.3218 0.2978 0.2937 0.2747 0.2708 0.2572 0.2413 0.2478 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71605636
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404175.51796618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81598521
PAW double counting = 61025.60566020 -59403.81755267
entropy T*S EENTRO = -0.00139934
eigenvalues EBANDS = -2561.40458590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30804075 eV
energy without entropy = -415.30664141 energy(sigma->0) = -415.30757430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3983
total energy-change (2. order) :-0.6933128E-04 (-0.1276056E-06)
number of electron 674.0000010 magnetization 0.0020272
augmentation part 200.1479272 magnetization 0.0018242
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.013505 electrons x Angstroem
Tr[quadrupol] -14450.132679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.998974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22891E-03 rms(broyden)= 0.22645E-03
rms(prec ) = 0.25858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
12.7564 8.0894 3.0914 3.0914 1.8666 1.8666 2.2155 2.0064 1.7160 1.1250
1.1250 1.0915 0.8664 0.8664 0.9252 0.6556 0.6556 0.6204 0.4846 0.4372
0.4372 0.4337 0.1372 0.4011 0.1667 0.1687 0.1724 0.1762 0.1997 0.3610
0.3462 0.3214 0.3214 0.2978 0.2403 0.2457 0.2475 0.2568 0.2756 0.2706
0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65126155
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404175.66416952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81622280
PAW double counting = 61025.62353899 -59403.83561849
entropy T*S EENTRO = -0.00139919
eigenvalues EBANDS = -2561.19370779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30811008 eV
energy without entropy = -415.30671089 energy(sigma->0) = -415.30764368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4142
total energy-change (2. order) :-0.7266905E-04 (-0.1092664E-06)
number of electron 674.0000010 magnetization 0.0014106
augmentation part 200.1479341 magnetization 0.0012073
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.014951 electrons x Angstroem
Tr[quadrupol] -14450.104408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.481407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13235E-02 rms(broyden)= 0.13230E-02
rms(prec ) = 0.19413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
12.7909 8.1823 3.3128 2.9791 1.8561 1.8561 2.3355 2.1741 1.7390 1.1666
1.1666 1.0876 0.8620 0.8620 0.9442 0.0167 0.6742 0.6742 0.6164 0.5448
0.5448 0.4381 0.4321 0.4012 0.3692 0.3492 0.3492 0.2003 0.1757 0.1714
0.1688 0.1667 0.3252 0.3107 0.2971 0.2406 0.2447 0.2477 0.2477 0.2761
0.2685 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13369257
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404175.72579913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81625814
PAW double counting = 61025.60920602 -59403.82126806
entropy T*S EENTRO = -0.00139155
eigenvalues EBANDS = -2560.61464231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30818275 eV
energy without entropy = -415.30679120 energy(sigma->0) = -415.30771890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2726
total energy-change (2. order) :-0.1052780E-05 (-0.2005383E-07)
number of electron 674.0000010 magnetization 0.0014106
augmentation part 200.1479341 magnetization 0.0012073
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.015648 electrons x Angstroem
Tr[quadrupol] -14450.087770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.177036 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82932093
Ewald energy TEWEN = 354289.34512826
-Hartree energ DENC = -404175.70536472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81618771
PAW double counting = 61025.61100492 -59403.82313631
entropy T*S EENTRO = -0.00138991
eigenvalues EBANDS = -2560.33056799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30818380 eV
energy without entropy = -415.30679389 energy(sigma->0) = -415.30772050
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9095 2 -73.8981 3 -73.9101 4 -73.9010 5 -73.9070
6 -73.8972 7 -73.9037 8 -73.9027 9 -73.9099 10 -73.9022
11 -73.9094 12 -73.9042 13 -73.9056 14 -73.9088 15 -73.9069
16 -73.9028 17 -74.4326 18 -74.4297 19 -74.4224 20 -74.4263
21 -74.4193 22 -74.4262 23 -74.4182 24 -74.4301 25 -74.4258
26 -74.4234 27 -74.4250 28 -74.4289 29 -74.4298 30 -74.4354
31 -74.4228 32 -74.4342 33 -74.4481 34 -74.4321 35 -74.4605
36 -74.4410 37 -74.4236 38 -74.4282 39 -74.4286 40 -74.4424
41 -74.4183 42 -74.4194 43 -74.4199 44 -74.4163 45 -74.4166
46 -74.4298 47 -74.4687 48 -74.4187 49 -73.9370 50 -73.9084
51 -73.9465 52 -73.8961 53 -73.9791 54 -73.9054 55 -73.9237
56 -73.9341 57 -73.9160 58 -73.9136 59 -73.9343 60 -73.8929
61 -73.9372 62 -73.9112 63 -73.9207 64 -73.9382 65 -38.5448
66 -40.1305 67 -39.6831 68 -40.3020 69 -77.2485 70 -76.5144
71 -75.9959 72 -75.8184 73 -94.9286
E-fermi : -0.2606 XC(G=0): -5.1411 alpha+bet : -5.3835
Fermi energy: -0.2605882108
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.7144 1.00000
2 -21.0018 1.00000
3 -20.4918 1.00000
4 -19.7690 1.00000
5 -11.2366 1.00000
6 -9.8620 1.00000
7 -9.1414 1.00000
8 -8.7342 1.00000
9 -8.4963 1.00000
10 -8.0305 1.00000
11 -8.0244 1.00000
12 -8.0236 1.00000
13 -8.0159 1.00000
14 -8.0135 1.00000
15 -8.0114 1.00000
16 -7.4032 1.00000
17 -7.3351 1.00000
18 -7.0972 1.00000
19 -7.0915 1.00000
20 -7.0899 1.00000
21 -6.9893 1.00000
22 -6.9552 1.00000
23 -6.9508 1.00000
24 -6.9469 1.00000
25 -6.9397 1.00000
26 -6.9367 1.00000
27 -6.9291 1.00000
28 -6.9270 1.00000
29 -6.9216 1.00000
30 -6.7886 1.00000
31 -6.6313 1.00000
32 -6.4877 1.00000
33 -6.4860 1.00000
34 -6.4850 1.00000
35 -6.3124 1.00000
36 -6.2296 1.00000
37 -6.1887 1.00000
38 -6.1869 1.00000
39 -6.1838 1.00000
40 -6.1820 1.00000
41 -6.1777 1.00000
42 -6.1758 1.00000
43 -6.1743 1.00000
44 -6.1725 1.00000
45 -6.1703 1.00000
46 -6.1688 1.00000
47 -6.1684 1.00000
48 -6.1650 1.00000
49 -6.1632 1.00000
50 -6.1480 1.00000
51 -6.0823 1.00000
52 -6.0763 1.00000
53 -6.0663 1.00000
54 -6.0275 1.00000
55 -6.0207 1.00000
56 -6.0163 1.00000
57 -6.0141 1.00000
58 -6.0136 1.00000
59 -6.0099 1.00000
60 -5.8911 1.00000
61 -5.8240 1.00000
62 -5.8214 1.00000
63 -5.8184 1.00000
64 -5.8154 1.00000
65 -5.8078 1.00000
66 -5.7488 1.00000
67 -5.6969 1.00000
68 -5.6954 1.00000
69 -5.6931 1.00000
70 -5.6925 1.00000
71 -5.6887 1.00000
72 -5.6770 1.00000
73 -5.3942 1.00000
74 -5.3507 1.00000
75 -5.3480 1.00000
76 -5.3453 1.00000
77 -5.3429 1.00000
78 -5.3407 1.00000
79 -5.3081 1.00000
80 -5.2549 1.00000
81 -5.2467 1.00000
82 -5.2208 1.00000
83 -5.2031 1.00000
84 -5.1859 1.00000
85 -5.1840 1.00000
86 -5.1768 1.00000
87 -5.1708 1.00000
88 -5.1579 1.00000
89 -5.1474 1.00000
90 -5.1460 1.00000
91 -5.1427 1.00000
92 -5.1406 1.00000
93 -5.1372 1.00000
94 -5.1135 1.00000
95 -4.7531 1.00000
96 -4.7419 1.00000
97 -4.7379 1.00000
98 -4.7283 1.00000
99 -4.7263 1.00000
100 -4.7235 1.00000
101 -4.6847 1.00000
102 -4.6823 1.00000
103 -4.6799 1.00000
104 -4.6775 1.00000
105 -4.6747 1.00000
106 -4.6731 1.00000
107 -4.6693 1.00000
108 -4.6673 1.00000
109 -4.6670 1.00000
110 -4.6648 1.00000
111 -4.6588 1.00000
112 -4.6419 1.00000
113 -4.5477 1.00000
114 -4.5402 1.00000
115 -4.5386 1.00000
116 -4.5361 1.00000
117 -4.5356 1.00000
118 -4.5305 1.00000
119 -4.2978 1.00000
120 -4.2616 1.00000
121 -4.2600 1.00000
122 -4.2518 1.00000
123 -4.2464 1.00000
124 -4.2407 1.00000
125 -4.2383 1.00000
126 -4.2349 1.00000
127 -4.2332 1.00000
128 -4.1679 1.00000
129 -4.1641 1.00000
130 -4.1571 1.00000
131 -4.1211 1.00000
132 -4.1008 1.00000
133 -4.0928 1.00000
134 -4.0903 1.00000
135 -4.0893 1.00000
136 -4.0850 1.00000
137 -4.0816 1.00000
138 -3.9849 1.00000
139 -3.9514 1.00000
140 -3.9499 1.00000
141 -3.9433 1.00000
142 -3.9410 1.00000
143 -3.9370 1.00000
144 -3.9306 1.00000
145 -3.9253 1.00000
146 -3.9247 1.00000
147 -3.8158 1.00000
148 -3.8120 1.00000
149 -3.8053 1.00000
150 -3.7177 1.00000
151 -3.7124 1.00000
152 -3.7113 1.00000
153 -3.7100 1.00000
154 -3.7033 1.00000
155 -3.6876 1.00000
156 -3.6224 1.00000
157 -3.6195 1.00000
158 -3.6132 1.00000
159 -3.6076 1.00000
160 -3.4634 1.00000
161 -3.4580 1.00000
162 -3.4567 1.00000
163 -3.4506 1.00000
164 -3.4481 1.00000
165 -3.4468 1.00000
166 -3.3651 1.00000
167 -3.3580 1.00000
168 -3.3550 1.00000
169 -3.3480 1.00000
170 -3.3444 1.00000
171 -3.3370 1.00000
172 -3.3190 1.00000
173 -3.3021 1.00000
174 -3.2895 1.00000
175 -3.2835 1.00000
176 -3.2766 1.00000
177 -3.2709 1.00000
178 -3.2641 1.00000
179 -3.2603 1.00000
180 -3.2583 1.00000
181 -3.2557 1.00000
182 -3.2540 1.00000
183 -3.2507 1.00000
184 -3.2494 1.00000
185 -3.2489 1.00000
186 -3.2451 1.00000
187 -3.2445 1.00000
188 -3.2432 1.00000
189 -3.2399 1.00000
190 -3.2352 1.00000
191 -3.2299 1.00000
192 -3.2258 1.00000
193 -3.1813 1.00000
194 -3.1359 1.00000
195 -3.1276 1.00000
196 -3.1192 1.00000
197 -3.1184 1.00000
198 -3.1106 1.00000
199 -3.1027 1.00000
200 -3.0755 1.00000
201 -3.0656 1.00000
202 -3.0575 1.00000
203 -3.0510 1.00000
204 -3.0359 1.00000
205 -3.0081 1.00000
206 -2.9841 1.00000
207 -2.9709 1.00000
208 -2.9597 1.00000
209 -2.9581 1.00000
210 -2.9430 1.00000
211 -2.9362 1.00000
212 -2.9322 1.00000
213 -2.9173 1.00000
214 -2.8814 1.00000
215 -2.6846 1.00000
216 -2.5624 1.00000
217 -2.5600 1.00000
218 -2.5535 1.00000
219 -2.5501 1.00000
220 -2.5490 1.00000
221 -2.5405 1.00000
222 -2.5361 1.00000
223 -2.5076 1.00000
224 -2.4914 1.00000
225 -2.4881 1.00000
226 -2.4853 1.00000
227 -2.4840 1.00000
228 -2.4818 1.00000
229 -2.4454 1.00000
230 -2.4301 1.00000
231 -2.4258 1.00000
232 -2.4202 1.00000
233 -2.3983 1.00000
234 -2.3673 1.00000
235 -2.3523 1.00000
236 -2.3099 1.00000
237 -2.2889 1.00000
238 -2.2826 1.00000
239 -2.2800 1.00000
240 -2.2721 1.00000
241 -2.2685 1.00000
242 -2.2650 1.00000
243 -2.1993 1.00000
244 -2.1920 1.00000
245 -2.1884 1.00000
246 -2.1830 1.00000
247 -2.1225 1.00000
248 -2.0524 1.00000
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spin component 2
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-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
------------------------ 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) -37.79513
E6 (eV) : -19.9950
E8 (eV) : -17.8001
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389803.79153389142.24135************ -336.85946 -93.25761 55.22687
Hartree400030.69070399472.55622************ -251.87118 -109.53508 66.21039
E(xc) -2989.89170 -2990.17280 -3008.67930 -0.32779 -0.02965 -0.01684
Local ************************807809.61757 578.86009 205.82587 -123.42420
n-local 308.66096 308.11781 242.67040 0.64335 2.54300 -0.66879
augment 3335.78560 3336.29583 3450.78370 0.05518 -1.32447 -0.21405
Kinetic 9856.25352 9850.94752 10163.18951 8.81871 -6.98162 2.84374
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70613 -39.54261 -26.68481 -0.05703 0.00454 -0.00352
-------------------------------------------------------------------------------------
Total -70.50024 -69.34973 -0.46431 -0.73813 -2.75501 -0.04639
in kB -36.52314 -35.92711 -0.24054 -0.38240 -1.42725 -0.02403
external pressure = -24.23 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.481E+00 0.526E+00 0.287E+04 0.468E+00 -.508E+00 -.287E+04 0.633E-02 -.197E-01 -.100E+01 0.448E-03 0.129E-03 0.352E-01
-.193E+00 -.352E+00 0.288E+04 0.176E+00 0.363E+00 -.287E+04 0.167E-01 -.777E-02 -.977E+00 0.119E-02 0.135E-02 0.350E-01
-.907E-01 -.280E+00 0.287E+04 0.109E+00 0.288E+00 -.287E+04 -.155E-01 -.227E-03 -.999E+00 0.113E-02 -.326E-03 0.346E-01
0.121E+01 -.714E+00 0.287E+04 -.120E+01 0.746E+00 -.287E+04 -.228E-01 -.350E-01 -.996E+00 0.134E-02 0.134E-02 0.347E-01
0.740E+00 0.364E+00 0.287E+04 -.746E+00 -.394E+00 -.287E+04 0.448E-02 0.364E-01 -.101E+01 0.553E-03 -.237E-03 0.358E-01
0.440E-01 0.510E+00 0.287E+04 -.433E-01 -.507E+00 -.287E+04 0.612E-02 -.937E-02 -.106E+01 0.556E-03 0.127E-02 0.350E-01
-.507E+00 0.111E+01 0.287E+04 0.523E+00 -.111E+01 -.287E+04 -.183E-01 0.565E-02 -.103E+01 0.289E-03 -.372E-03 0.347E-01
0.710E+00 0.736E-01 0.287E+04 -.729E+00 -.756E-01 -.287E+04 0.265E-01 0.337E-02 -.102E+01 0.145E-02 0.863E-03 0.356E-01
0.739E-01 -.811E+00 0.287E+04 -.557E-01 0.838E+00 -.287E+04 -.165E-01 -.288E-01 -.102E+01 -.908E-03 0.801E-03 0.346E-01
0.117E+00 -.552E+00 0.287E+04 -.136E+00 0.570E+00 -.287E+04 0.160E-01 -.129E-01 -.101E+01 -.127E-02 -.120E-02 0.353E-01
-.112E+01 -.472E+00 0.287E+04 0.110E+01 0.475E+00 -.287E+04 0.190E-01 0.718E-03 -.101E+01 -.162E-02 0.750E-03 0.350E-01
0.395E+00 -.110E+01 0.287E+04 -.395E+00 0.112E+01 -.287E+04 0.487E-02 -.131E-01 -.101E+01 -.298E-03 -.181E-02 0.349E-01
-.701E+00 0.584E+00 0.287E+04 0.729E+00 -.594E+00 -.287E+04 -.284E-01 0.125E-01 -.104E+01 -.157E-02 0.912E-03 0.347E-01
-.613E+00 0.801E+00 0.287E+04 0.623E+00 -.792E+00 -.287E+04 -.493E-02 -.672E-02 -.101E+01 -.908E-03 -.203E-02 0.350E-01
-.197E+00 0.644E+00 0.287E+04 0.205E+00 -.654E+00 -.287E+04 -.160E-01 0.385E-02 -.982E+00 -.430E-03 0.431E-03 0.357E-01
0.523E+00 0.208E+00 0.287E+04 -.546E+00 -.212E+00 -.287E+04 0.232E-01 0.527E-02 -.980E+00 0.577E-04 -.186E-02 0.358E-01
0.797E+00 -.217E+01 0.107E+04 -.809E+00 0.217E+01 -.107E+04 0.160E-01 0.404E-02 -.404E+00 -.776E-03 -.741E-03 0.118E+00
-.108E+01 0.928E+00 0.107E+04 0.109E+01 -.914E+00 -.107E+04 -.279E-01 -.222E-01 -.409E+00 0.180E-02 -.484E-04 0.118E+00
-.289E+01 -.218E+01 0.107E+04 0.288E+01 0.221E+01 -.107E+04 0.121E-01 -.414E-01 -.428E+00 0.159E-02 0.107E-02 0.118E+00
0.579E+01 0.118E+01 0.107E+04 -.577E+01 -.116E+01 -.107E+04 -.449E-01 -.150E-01 -.414E+00 -.193E-03 -.140E-02 0.119E+00
-.866E+00 0.136E+01 0.106E+04 0.833E+00 -.135E+01 -.106E+04 0.491E-01 -.689E-02 -.386E+00 -.770E-03 0.116E-02 0.118E+00
0.352E+01 0.531E+01 0.107E+04 -.348E+01 -.530E+01 -.106E+04 -.276E-01 -.264E-01 -.423E+00 0.284E-04 -.255E-05 0.118E+00
0.870E+00 -.161E+01 0.107E+04 -.858E+00 0.165E+01 -.107E+04 -.153E-01 -.438E-01 -.360E+00 0.154E-02 0.188E-02 0.118E+00
0.284E+01 0.304E+01 0.106E+04 -.273E+01 -.300E+01 -.106E+04 -.132E+00 -.567E-01 -.493E+00 0.161E-02 0.888E-03 0.119E+00
-.566E+01 0.150E+01 0.107E+04 0.563E+01 -.143E+01 -.107E+04 0.606E-01 -.932E-01 -.433E+00 0.128E-04 -.105E-02 0.117E+00
-.120E+01 -.666E+01 0.107E+04 0.122E+01 0.665E+01 -.107E+04 -.948E-02 0.126E-01 -.413E+00 0.266E-03 0.371E-03 0.119E+00
0.971E+00 0.105E+01 0.107E+04 -.978E+00 -.106E+01 -.107E+04 0.219E-01 0.251E-02 -.416E+00 -.162E-02 -.237E-02 0.118E+00
0.318E+01 -.663E+01 0.107E+04 -.319E+01 0.660E+01 -.107E+04 -.653E-02 0.552E-01 -.414E+00 -.108E-02 -.147E-02 0.119E+00
-.355E+01 0.386E+01 0.107E+04 0.354E+01 -.384E+01 -.107E+04 0.996E-02 -.229E-01 -.419E+00 0.428E-03 0.508E-03 0.117E+00
-.376E+00 -.309E-01 0.106E+04 0.361E+00 0.365E-01 -.106E+04 0.133E-01 0.293E-02 -.441E+00 -.180E-02 0.495E-03 0.118E+00
-.253E+01 0.642E+01 0.107E+04 0.245E+01 -.642E+01 -.107E+04 0.109E+00 -.208E-01 -.412E+00 -.207E-02 -.453E-03 0.117E+00
0.336E+00 -.450E+01 0.106E+04 -.310E+00 0.441E+01 -.106E+04 -.295E-01 0.113E+00 -.498E+00 0.103E-02 0.118E-02 0.119E+00
0.110E+02 0.212E+02 -.747E+03 -.110E+02 -.212E+02 0.747E+03 -.561E-01 -.687E-01 0.186E+00 -.253E-02 -.974E-03 0.116E+00
0.182E+02 -.595E+01 -.739E+03 -.182E+02 0.595E+01 0.738E+03 -.802E-02 -.230E-02 0.264E+00 -.154E-02 -.115E-02 0.118E+00
0.140E+02 0.122E+02 -.773E+03 -.139E+02 -.121E+02 0.773E+03 -.841E-01 -.456E-01 0.218E+00 0.537E-03 -.532E-04 0.117E+00
0.374E+01 -.322E+01 -.763E+03 -.380E+01 0.319E+01 0.763E+03 0.446E-01 0.292E-01 0.366E+00 0.121E-02 -.490E-03 0.117E+00
0.197E+01 0.158E+02 -.772E+03 -.191E+01 -.158E+02 0.771E+03 -.696E-01 -.175E-01 0.385E+00 -.203E-02 -.483E-03 0.116E+00
-.422E+01 -.607E+01 -.774E+03 0.420E+01 0.607E+01 0.774E+03 0.215E-01 0.554E-03 0.406E+00 0.273E-03 0.685E-03 0.117E+00
0.405E+01 0.720E+01 -.773E+03 -.404E+01 -.724E+01 0.772E+03 -.292E-02 0.449E-01 0.400E+00 -.386E-03 0.827E-03 0.117E+00
0.778E+01 -.801E+01 -.767E+03 -.776E+01 0.807E+01 0.766E+03 -.199E-01 -.492E-01 0.380E+00 -.729E-03 -.131E-02 0.118E+00
-.187E+02 -.781E+01 -.755E+03 0.186E+02 0.774E+01 0.754E+03 0.499E-01 0.595E-01 0.333E+00 0.215E-02 0.797E-03 0.116E+00
-.132E+02 0.177E+02 -.742E+03 0.132E+02 -.177E+02 0.741E+03 -.276E-01 -.224E-01 0.452E+00 -.568E-03 -.887E-03 0.116E+00
-.414E+01 -.108E+02 -.728E+03 0.419E+01 0.108E+02 0.728E+03 -.351E-01 0.340E-01 0.128E+00 -.182E-02 0.256E-03 0.117E+00
-.106E+02 0.728E+01 -.768E+03 0.105E+02 -.731E+01 0.768E+03 0.464E-01 0.103E-01 0.426E+00 0.257E-02 0.589E-04 0.116E+00
-.770E+01 -.188E+02 -.760E+03 0.770E+01 0.188E+02 0.759E+03 0.816E-02 0.105E-01 0.435E+00 0.599E-03 0.230E-02 0.118E+00
-.184E+01 -.229E+01 -.774E+03 0.180E+01 0.230E+01 0.774E+03 0.535E-01 -.199E-01 0.414E+00 0.159E-02 0.838E-03 0.118E+00
0.430E+01 -.239E+02 -.763E+03 -.430E+01 0.238E+02 0.763E+03 -.759E-02 0.105E+00 0.223E+00 -.148E-03 0.129E-03 0.119E+00
-.444E+01 0.614E+01 -.774E+03 0.442E+01 -.608E+01 0.774E+03 0.310E-01 -.566E-01 0.392E+00 0.825E-03 -.474E-03 0.117E+00
0.176E+02 0.661E+02 -.241E+04 -.175E+02 -.669E+02 0.241E+04 -.126E+00 0.807E+00 0.190E+01 -.204E-02 -.146E-03 0.359E-01
0.306E+02 0.697E+02 -.259E+04 -.305E+02 -.698E+02 0.259E+04 -.422E-01 0.149E+00 0.107E+01 -.182E-02 -.574E-03 0.346E-01
0.814E+02 0.629E+02 -.250E+04 -.820E+02 -.639E+02 0.250E+04 0.592E+00 0.988E+00 0.259E+01 -.110E-02 0.659E-04 0.350E-01
-.160E+02 0.819E+02 -.259E+04 0.161E+02 -.818E+02 0.259E+04 -.517E-01 -.101E+00 0.714E+00 -.942E-04 -.126E-02 0.343E-01
0.296E+02 -.940E+02 -.245E+04 -.291E+02 0.951E+02 0.245E+04 -.527E+00 -.105E+01 0.217E+01 -.159E-02 0.672E-03 0.370E-01
0.114E+02 -.252E+02 -.262E+04 -.115E+02 0.253E+02 0.262E+04 0.956E-01 -.112E+00 0.927E+00 0.611E-03 -.108E-02 0.356E-01
0.546E+02 -.326E+02 -.257E+04 -.550E+02 0.329E+02 0.257E+04 0.400E+00 -.234E+00 0.121E+01 0.327E-03 -.392E-03 0.362E-01
0.829E+01 0.867E+01 -.263E+04 -.830E+01 -.862E+01 0.263E+04 0.356E-02 -.368E-01 0.103E+01 -.465E-03 -.862E-03 0.352E-01
0.150E+02 0.202E+02 -.263E+04 -.151E+02 -.204E+02 0.263E+04 0.500E-01 0.157E+00 0.106E+01 0.163E-03 -.130E-03 0.344E-01
-.661E+00 0.144E+02 -.262E+04 0.488E+00 -.144E+02 0.261E+04 0.153E+00 0.157E-01 0.107E+01 0.171E-02 -.139E-03 0.344E-01
-.302E+02 0.224E+02 -.262E+04 0.301E+02 -.224E+02 0.262E+04 0.277E-01 0.992E-02 0.102E+01 0.178E-02 -.965E-03 0.354E-01
-.962E+02 0.261E+02 -.253E+04 0.964E+02 -.262E+02 0.253E+04 -.335E-01 0.160E+00 0.536E+00 0.142E-02 -.167E-03 0.345E-01
-.152E+02 -.273E+02 -.263E+04 0.152E+02 0.273E+02 0.263E+04 0.161E-01 0.713E-01 0.982E+00 -.207E-03 0.102E-02 0.350E-01
-.523E+02 -.972E+02 -.249E+04 0.528E+02 0.976E+02 0.249E+04 -.411E+00 -.181E+00 0.118E+00 -.626E-04 0.207E-02 0.362E-01
-.458E+01 -.592E+02 -.262E+04 0.469E+01 0.592E+02 0.261E+04 -.116E+00 -.359E-01 0.959E+00 0.599E-04 0.851E-03 0.354E-01
-.416E+02 -.328E+02 -.261E+04 0.415E+02 0.328E+02 0.261E+04 0.105E+00 0.622E-01 0.946E+00 0.137E-02 0.994E-03 0.351E-01
-.307E+02 0.513E+02 -.261E+03 0.304E+02 -.507E+02 0.262E+03 -.584E+00 0.124E+01 0.832E+00 -.162E-04 0.726E-04 -.305E-02
-.584E+02 -.704E+02 -.280E+03 0.619E+02 0.745E+02 0.277E+03 -.403E+01 -.479E+01 0.227E+01 -.590E-04 0.103E-03 -.288E-02
-.294E+02 0.341E+02 -.318E+03 0.356E+02 -.372E+02 0.320E+03 -.659E+01 0.340E+01 -.252E+01 -.392E-03 0.223E-03 -.326E-02
0.166E+02 -.944E+02 -.330E+03 -.165E+02 0.103E+03 0.333E+03 -.287E+00 -.801E+01 -.231E+01 -.375E-04 -.349E-03 -.332E-02
-.143E+02 -.551E+02 -.168E+04 -.978E+01 0.420E+02 0.168E+04 0.256E+02 0.134E+02 -.314E+01 -.463E-03 0.456E-03 -.183E-01
0.178E+03 -.148E+01 -.184E+04 -.211E+03 -.208E+02 0.182E+04 0.334E+02 0.219E+02 0.175E+02 -.146E-03 0.420E-03 -.195E-01
-.206E+03 0.261E+03 -.166E+04 0.226E+03 -.296E+03 0.166E+04 -.193E+02 0.349E+02 0.780E+00 -.507E-03 0.105E-02 -.196E-01
0.249E+03 0.127E+02 -.167E+04 -.291E+03 -.183E+02 0.168E+04 0.449E+02 0.623E+01 -.742E+01 0.562E-03 0.402E-03 -.203E-01
-.165E+03 -.203E+03 -.172E+04 0.167E+03 0.210E+03 0.173E+04 -.503E+01 -.980E+01 -.774E+01 -.352E-03 -.409E-04 -.197E-01
-----------------------------------------------------------------------------------------------
-.681E+02 -.589E+02 -.378E+01 0.000E+00 0.256E-12 0.136E-11 0.681E+02 0.589E+02 -.984E+00 -.133E-02 0.238E-02 0.478E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00385 6.36661 0.02614 -0.006379 -0.001780 0.019802
9.61859 8.76578 0.02126 0.000768 0.003908 0.010757
8.23372 6.36611 0.02934 0.004164 0.007960 0.017766
6.84738 8.76681 0.02609 -0.004221 -0.001460 0.030357
12.39077 3.96407 0.02895 -0.000806 0.006152 0.023962
11.00511 1.56457 0.02842 0.007474 -0.004755 0.046435
9.61919 3.96555 0.02567 -0.002128 0.005728 0.030038
2.68867 1.56586 0.02578 0.009127 0.002270 0.016698
15.16259 8.76655 0.03145 0.000817 -0.001151 0.033267
13.77511 6.36598 0.02764 -0.003906 0.004118 0.012301
12.38939 8.76591 0.02668 0.000667 0.004205 0.017866
5.46149 6.36559 0.02910 0.004629 0.004986 0.017027
8.23305 1.56391 0.02737 -0.002138 0.003980 0.032286
6.84739 3.96506 0.02999 0.004391 0.000040 0.021243
5.46092 1.56465 0.02897 -0.007778 -0.005143 0.015963
4.07502 3.96461 0.02804 0.000197 -0.000470 0.018709
12.38932 7.16288 2.32457 0.002949 0.002425 -0.035025
11.00469 4.76297 2.32493 -0.018533 -0.008612 -0.012741
9.61875 7.16513 2.32790 0.002584 -0.009013 -0.045338
13.77958 4.76260 2.32812 -0.023262 -0.002938 -0.065684
11.00314 9.56363 2.32514 0.014908 0.001145 -0.031901
4.07781 2.36604 2.33024 0.010519 -0.014783 -0.035189
8.23489 9.56581 2.31942 -0.002250 -0.009487 -0.021288
12.39791 2.36631 2.33251 -0.019460 -0.021273 -0.044492
8.23014 4.76546 2.32847 0.028078 -0.026839 -0.024995
6.84641 7.16140 2.32940 0.011814 0.003881 -0.053296
5.46016 4.76299 2.33004 0.013491 -0.013787 -0.089023
15.16315 7.15897 2.32818 -0.010761 0.021551 -0.064279
9.61988 2.36317 2.32572 -0.003959 -0.000292 -0.003807
13.77557 9.56434 2.32809 -0.003003 0.008855 -0.021583
6.84260 2.36461 2.32868 0.034764 -0.016232 -0.023363
16.54944 9.55813 2.33244 -0.002095 0.018259 -0.025453
5.46535 3.15984 4.59039 0.003446 -0.021719 -0.057133
4.07344 5.55886 4.57396 -0.005103 -0.007712 -0.069012
2.69501 3.15842 4.59374 -0.041362 -0.018745 -0.067791
12.38493 5.55493 4.57718 -0.015964 -0.002166 -0.045159
6.85216 0.76115 4.58694 -0.009676 0.001058 -0.011489
11.00399 7.95792 4.58093 0.006754 0.002021 -0.024221
4.07570 0.75572 4.57976 0.001691 0.002010 -0.015567
13.77639 7.96400 4.57726 -0.002666 0.011054 -0.038114
9.61739 5.55159 4.58927 0.010983 -0.009368 -0.040925
8.23773 3.15472 4.58502 0.032357 -0.023866 -0.003974
6.85231 5.55391 4.58492 0.015975 0.014250 -0.110251
11.00240 3.15758 4.58632 0.001418 -0.017884 -0.030000
8.23260 7.96085 4.57861 0.004203 0.013595 -0.042841
1.30080 0.75898 4.57948 0.011633 -0.003685 -0.012789
5.46229 7.95566 4.58980 -0.001723 0.041488 -0.061508
9.61619 0.76094 4.58785 0.012747 -0.001345 -0.011852
6.86107 3.93025 6.86738 -0.072993 0.052004 -0.162905
5.45958 1.54108 6.87299 -0.004177 -0.018207 0.072352
4.05987 3.94882 6.85871 -0.022365 -0.022877 -0.025742
8.23608 1.55246 6.91211 0.002691 -0.048911 -0.064960
5.46975 6.36385 6.83814 -0.020326 0.002910 -0.026707
15.15591 8.75969 6.87822 0.001426 0.005599 0.062123
13.75384 6.36402 6.84313 -0.004531 0.010163 0.019157
12.38717 8.75556 6.87286 -0.005001 0.015482 0.059495
2.68549 1.54188 6.87393 -0.002869 0.007177 0.051629
12.37915 3.94989 6.87528 -0.017988 0.007684 0.057774
11.00354 1.54944 6.87442 -0.005120 0.005714 0.075528
9.61958 3.94250 6.91060 0.101058 -0.004914 -0.133069
9.61808 8.74785 6.87475 0.016926 0.039909 0.047812
8.24787 6.36167 6.87740 0.060935 0.133940 -0.189651
6.85350 8.75617 6.87546 -0.006774 0.025681 0.066076
10.99909 6.34839 6.87658 0.000892 -0.002860 0.064040
8.28361 3.59615 9.43658 -0.832994 1.778865 1.639789
8.20075 5.52571 8.97557 -0.498056 -0.705008 -0.308408
5.55974 4.75092 9.46419 -0.393842 0.235403 -0.031145
4.77026 6.08900 9.41375 -0.157034 0.224350 0.173837
7.58023 4.79726 9.33866 1.411482 0.352399 -0.583894
4.71359 5.15761 9.14031 0.335143 -0.382882 0.347042
8.50099 3.43999 10.87544 0.525282 0.113994 0.161133
6.32997 4.56532 11.50822 2.474334 0.667745 0.542536
7.81591 4.76574 11.28680 -2.951478 -2.433795 -1.038236
-----------------------------------------------------------------------------------
total drift: -0.000275 -0.000200 0.015728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.1033170626 eV
energy without entropy= -453.1019271539 energy(sigma->0) = -453.10285376
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.791
7 0.375 0.213 7.203 7.791
8 0.375 0.213 7.203 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.202 7.791
13 0.375 0.213 7.203 7.791
14 0.375 0.213 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.202 7.791
17 0.366 0.273 7.197 7.835
18 0.365 0.273 7.197 7.835
19 0.365 0.272 7.198 7.835
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.198 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.273 7.197 7.835
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.272 7.196 7.833
30 0.365 0.273 7.196 7.834
31 0.365 0.272 7.198 7.835
32 0.365 0.272 7.196 7.833
33 0.366 0.276 7.195 7.836
34 0.367 0.276 7.200 7.843
35 0.366 0.276 7.193 7.835
36 0.366 0.275 7.197 7.838
37 0.365 0.273 7.198 7.836
38 0.366 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.275 7.197 7.838
41 0.365 0.273 7.199 7.837
42 0.365 0.273 7.198 7.836
43 0.366 0.275 7.200 7.841
44 0.365 0.273 7.199 7.837
45 0.365 0.273 7.201 7.839
46 0.366 0.274 7.197 7.837
47 0.367 0.276 7.192 7.835
48 0.365 0.273 7.198 7.837
49 0.368 0.216 7.221 7.805
50 0.375 0.215 7.205 7.795
51 0.361 0.212 7.212 7.786
52 0.375 0.214 7.204 7.793
53 0.366 0.218 7.215 7.800
54 0.375 0.215 7.205 7.795
55 0.376 0.215 7.211 7.802
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.215 7.204 7.794
59 0.376 0.217 7.200 7.793
60 0.376 0.216 7.211 7.802
61 0.377 0.217 7.201 7.794
62 0.381 0.222 7.220 7.823
63 0.376 0.216 7.203 7.795
64 0.377 0.217 7.201 7.795
65 0.749 0.361 0.168 1.278
66 1.119 0.611 0.317 2.046
67 1.142 0.632 0.342 2.116
68 1.179 0.638 0.356 2.173
69 0.154 0.621 0.000 0.776
70 0.148 0.639 0.000 0.786
71 0.153 0.623 0.000 0.776
72 0.155 0.618 0.000 0.773
73 0.527 0.669 0.084 1.281
--------------------------------------------------
tot 29.01 21.03 462.14 512.18
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): 5830.149
User time (sec): 4481.389
System time (sec): 1348.760
Elapsed time (sec): 5832.146
Maximum memory used (kb): 203724.
Average memory used (kb): N/A
Minor page faults: 560319
Major page faults: 6
Voluntary context switches: 3422