iterations/neb0_image03_iter25_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 09:35:25
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 2.80
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 2.80
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 2.77 39 2.77 24 2.77 27 2.77 35 2.77 20 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 45 2.77 19 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 44 2.77 20 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 2.80
26 0.245 0.746 0.080- 45 2.76 47 2.77 25 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- 33 2.76 22 2.77 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 2.80
32 0.995 0.996 0.080- 46 2.76 26 2.77 48 2.77 47 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 17 2.77 44 2.77 41 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 2.80 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 25 2.77
33 2.77 49 2.78 60 2.82 52 2.83
43 0.329 0.578 0.158- 25 2.76 41 2.77 27 2.77 53 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 2.80 62 2.80
46 0.078 0.079 0.158- 32 2.76 24 2.76 23 2.77 44 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 2.76 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 0.160 0.237- 56 2.76 61 2.77 49 2.77 57 2.77 52 2.78 51 2.78 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 2.78 55 2.79 34 2.80 53 2.80
49 2.80
52 0.662 0.162 0.238- 49 2.75 54 2.76 60 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 2.76 63 2.76 43 2.77 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 2.75 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 2.80
40 2.80
57 0.162 0.161 0.237- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.79 39 2.80
35 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 2.80
39 2.80
62 0.413 0.663 0.237- 66 2.27 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 2.75 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 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.560 0.374 0.325- 69 1.40 71 1.47 66 1.99
66 0.451 0.575 0.309- 69 1.01 65 1.99 62 2.27
67 0.254 0.495 0.326- 70 0.98 68 1.55
68 0.113 0.634 0.324- 70 0.97 67 1.55 53 2.68
69 0.434 0.500 0.322- 66 1.01 65 1.40
70 0.157 0.537 0.315- 68 0.97 67 0.98
71 0.588 0.359 0.374- 65 1.47
72 0.333 0.477 0.396-
73 0.456 0.495 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)
0.660982230 0.663082120 0.000918570
0.411094410 0.912961220 0.000754710
0.411146350 0.663032080 0.001025270
0.161086450 0.913065620 0.000917650
0.911181390 0.412865780 0.001012180
0.911155440 0.162953790 0.000995520
0.661121390 0.413013950 0.000903730
0.160978720 0.163084030 0.000905970
0.911104710 0.913038070 0.001097970
0.910973900 0.663020290 0.000969690
0.661009160 0.912973890 0.000937000
0.161125070 0.662981380 0.001018680
0.661161320 0.162887320 0.000960450
0.411139420 0.412965530 0.001046850
0.411088260 0.162962450 0.001013160
0.161103710 0.412921350 0.000982390
0.744479070 0.746024810 0.080002850
0.744557540 0.496074710 0.080015140
0.494463740 0.746251980 0.080113860
0.994854090 0.496040660 0.080121420
0.494429180 0.996063980 0.080021870
0.244596640 0.246425500 0.080192690
0.244624280 0.996281880 0.079831660
0.995011820 0.246450260 0.080268870
0.494189060 0.496322340 0.080133940
0.244595420 0.745875430 0.080163330
0.244460190 0.496077700 0.080186350
0.994856780 0.745629440 0.080122870
0.744619360 0.246134030 0.080041990
0.744456010 0.996133520 0.080120250
0.494065220 0.246279710 0.080142140
0.994954210 0.995508420 0.080265710
0.328398000 0.329103300 0.157988370
0.077958720 0.578954010 0.157443390
0.078608820 0.328963250 0.158098080
0.827821580 0.578556380 0.157532970
0.578408130 0.079274400 0.157858970
0.578124940 0.828821650 0.157661380
0.328262370 0.078716580 0.157621800
0.827873030 0.829442040 0.157534010
0.578365130 0.578211420 0.157937670
0.578731230 0.328579920 0.157792270
0.328810470 0.578465940 0.157803400
0.827965720 0.328859260 0.157838660
0.327996970 0.829128260 0.157581660
0.077813140 0.079051790 0.157609090
0.078387690 0.828589820 0.157962060
0.827742100 0.079255830 0.157891130
0.414186880 0.409376510 0.236380730
0.412214980 0.160479840 0.236566120
0.160588260 0.411235050 0.236117050
0.662038070 0.161670440 0.237881970
0.161929230 0.662816210 0.235422020
0.910856730 0.912331700 0.236742890
0.909159240 0.662808320 0.235564480
0.661348530 0.911881140 0.236569040
0.161937000 0.160579010 0.236597840
0.910875050 0.411382440 0.236646020
0.911809300 0.161376920 0.236625500
0.662372280 0.410635570 0.237829890
0.411985260 0.911099250 0.236632550
0.412666360 0.662549960 0.236730380
0.162185330 0.911966690 0.236652480
0.661505290 0.661199670 0.236697570
0.559816700 0.373708580 0.324706340
0.451439400 0.574776740 0.309076050
0.253505000 0.494990100 0.325680340
0.113498500 0.633628610 0.323987110
0.433870770 0.500427650 0.321969740
0.156969260 0.537017370 0.314677270
0.588353760 0.359310660 0.374428190
0.333205800 0.477044230 0.395795970
0.455914650 0.494669670 0.388444240
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)
0.66098223 0.66308212 0.00091857
0.41109441 0.91296122 0.00075471
0.41114635 0.66303208 0.00102527
0.16108645 0.91306562 0.00091765
0.91118139 0.41286578 0.00101218
0.91115544 0.16295379 0.00099552
0.66112139 0.41301395 0.00090373
0.16097872 0.16308403 0.00090597
0.91110471 0.91303807 0.00109797
0.91097390 0.66302029 0.00096969
0.66100916 0.91297389 0.00093700
0.16112507 0.66298138 0.00101868
0.66116132 0.16288732 0.00096045
0.41113942 0.41296553 0.00104685
0.41108826 0.16296245 0.00101316
0.16110371 0.41292135 0.00098239
0.74447907 0.74602481 0.08000285
0.74455754 0.49607471 0.08001514
0.49446374 0.74625198 0.08011386
0.99485409 0.49604066 0.08012142
0.49442918 0.99606398 0.08002187
0.24459664 0.24642550 0.08019269
0.24462428 0.99628188 0.07983166
0.99501182 0.24645026 0.08026887
0.49418906 0.49632234 0.08013394
0.24459542 0.74587543 0.08016333
0.24446019 0.49607770 0.08018635
0.99485678 0.74562944 0.08012287
0.74461936 0.24613403 0.08004199
0.74445601 0.99613352 0.08012025
0.49406522 0.24627971 0.08014214
0.99495421 0.99550842 0.08026571
0.32839800 0.32910330 0.15798837
0.07795872 0.57895401 0.15744339
0.07860882 0.32896325 0.15809808
0.82782158 0.57855638 0.15753297
0.57840813 0.07927440 0.15785897
0.57812494 0.82882165 0.15766138
0.32826237 0.07871658 0.15762180
0.82787303 0.82944204 0.15753401
0.57836513 0.57821142 0.15793767
0.57873123 0.32857992 0.15779227
0.32881047 0.57846594 0.15780340
0.82796572 0.32885926 0.15783866
0.32799697 0.82912826 0.15758166
0.07781314 0.07905179 0.15760909
0.07838769 0.82858982 0.15796206
0.82774210 0.07925583 0.15789113
0.41418688 0.40937651 0.23638073
0.41221498 0.16047984 0.23656612
0.16058826 0.41123505 0.23611705
0.66203807 0.16167044 0.23788197
0.16192923 0.66281621 0.23542202
0.91085673 0.91233170 0.23674289
0.90915924 0.66280832 0.23556448
0.66134853 0.91188114 0.23656904
0.16193700 0.16057901 0.23659784
0.91087505 0.41138244 0.23664602
0.91180930 0.16137692 0.23662550
0.66237228 0.41063557 0.23782989
0.41198526 0.91109925 0.23663255
0.41266636 0.66254996 0.23673038
0.16218533 0.91196669 0.23665248
0.66150529 0.66119967 0.23669757
0.55981670 0.37370858 0.32470634
0.45143940 0.57477674 0.30907605
0.25350500 0.49499010 0.32568034
0.11349850 0.63362861 0.32398711
0.43387077 0.50042765 0.32196974
0.15696926 0.53701737 0.31467727
0.58835376 0.35931066 0.37442819
0.33320580 0.47704423 0.39579597
0.45591465 0.49466967 0.38844424
position of ions in cartesian coordinates (Angst):
11.00400536 6.36660714 0.02668667
9.61871642 8.76583042 0.02192615
8.23382277 6.36612668 0.02978657
6.84748213 8.76683282 0.02665995
12.39087662 3.96414583 0.02940627
11.00521448 1.56460675 0.02892226
9.61930800 3.96556849 0.02625554
2.68880287 1.56585726 0.02632061
15.16270618 8.76656830 0.03189868
13.77529503 6.36601347 0.02817183
12.38956627 8.76595207 0.02722211
5.46158102 6.36563988 0.02959511
8.23318643 1.56396854 0.02790339
6.84751471 3.96510358 0.03041352
5.46106813 1.56468990 0.02943474
4.07514912 3.96467939 0.02854080
12.38951499 7.16298440 2.32427574
11.00479929 4.76307941 2.32463280
9.61887956 7.16516558 2.32750085
13.77962312 4.76275247 2.32772049
11.00331654 9.56374460 2.32482832
4.07786552 2.36606342 2.32979105
8.23496274 9.56583678 2.31930226
12.39778015 2.36630115 2.33200427
8.23036194 4.76545703 2.32808423
6.84652732 7.16155012 2.32893808
5.46028701 4.76310811 2.32960686
15.16323568 7.15918824 2.32776262
9.61995121 2.36326486 2.32541286
13.77572426 9.56441229 2.32768650
6.84289031 2.36466361 2.32832246
16.54950732 9.55841037 2.33191246
5.46528293 3.15989733 4.58994319
4.07372263 5.55884802 4.57411020
2.69511913 3.15855263 4.59313053
12.38517225 5.55503017 4.57671272
6.85220618 0.76115604 4.58618381
11.00414362 7.95796127 4.58044334
4.07577314 0.75580011 4.57929345
13.77651459 7.96391797 4.57674293
9.61756149 5.55171802 4.58847023
8.23780086 3.15487208 4.58424601
6.85218508 5.55416180 4.58456936
11.00258700 3.15755417 4.58559375
8.23269973 7.96090520 4.57812728
1.30092602 0.75901864 4.57892419
5.46232202 7.95573535 4.58917882
9.61644381 0.76097774 4.58711813
6.86140605 3.93064348 6.86743031
5.45979773 1.54085303 6.87281634
4.06008646 3.94848832 6.85976977
8.23616115 1.55228462 6.91104496
5.46958105 6.36405399 6.83957748
15.15604112 8.75978606 6.87795194
13.75400103 6.36397824 6.84371628
12.38727123 8.75545999 6.87290117
2.68554077 1.54180522 6.87373788
12.37925744 3.94990349 6.87513763
11.00372246 1.54946638 6.87454147
9.61999207 3.94273239 6.90953191
9.61827145 8.74795265 6.87474629
8.24800236 6.36149758 6.87758849
6.85357344 8.75628141 6.87532531
10.99936921 6.34853273 6.87663528
8.27826581 3.58817655 9.43350231
8.19130876 5.51873981 8.97940469
5.55453685 4.75266548 9.46179936
4.77083445 6.08380819 9.41260694
7.58437672 4.80487432 9.35399748
4.71723088 5.15619185 9.14213364
8.51483917 3.44993440 10.87804197
6.33868956 4.58035756 11.49882752
7.79685592 4.74958886 11.28524203
--------------------------------------------------------------------------------------------------------
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 4619 (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) : 0.4226771E+04 (-0.2538198E+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] -14450.871446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009624 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191605
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404805.38512048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68384153
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00087370
eigenvalues EBANDS = 2481.60937830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.77062818 eV
energy without entropy = 4226.76975449 energy(sigma->0) = 4226.77033695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4329317E+04 (-0.3925836E+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] -14450.871446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009624 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191605
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404805.38512048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68384153
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00357027
eigenvalues EBANDS = -1847.70988751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.54594106 eV
energy without entropy = -102.54951132 energy(sigma->0) = -102.54713115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3225725E+03 (-0.3019729E+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] -14450.871446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009624 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191605
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404805.38512048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68384153
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00813787
eigenvalues EBANDS = -2170.28697220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.11845815 eV
energy without entropy = -425.12659602 energy(sigma->0) = -425.12117077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8658378E+01 (-0.8544223E+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] -14450.871446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009624 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191605
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404805.38512048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68384153
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01168707
eigenvalues EBANDS = -2178.94889973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.77683647 eV
energy without entropy = -433.78852354 energy(sigma->0) = -433.78073216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.3062577E+00 (-0.3052746E+00)
number of electron 674.0000009 magnetization 69.8711389
augmentation part 188.3047740 magnetization 53.6348275
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14450.871446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98232E+01 rms(broyden)= 0.98228E+01
rms(prec ) = 0.98998E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66191605
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404805.38512048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68384153
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01156806
eigenvalues EBANDS = -2179.25503845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.08309420 eV
energy without entropy = -434.09466226 energy(sigma->0) = -434.08695022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9682
total energy-change (2. order) : 0.4706282E+02 (-0.1087802E+02)
number of electron 674.0000010 magnetization 67.3609169
augmentation part 199.5775516 magnetization 50.1265484
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.791054 electrons x Angstroem
Tr[quadrupol] -14437.513634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018307 eV
added-field ion interaction 1.869286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73331E+01 rms(broyden)= 0.73324E+01
rms(prec ) = 0.78976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
0.8549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50327186
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -403967.98984914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87615760
PAW double counting = 51949.27674944 -50241.08093414
entropy T*S EENTRO = 0.01239003
eigenvalues EBANDS = -2885.96587719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.02027616 eV
energy without entropy = -387.03266618 energy(sigma->0) = -387.02440616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.4024855E+03 (-0.4172091E+02)
number of electron 674.0000009 magnetization 66.0014422
augmentation part 181.8448878 magnetization 46.9684787
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.528869 electrons x Angstroem
Tr[quadrupol] -14458.001695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.247052 eV
added-field ion interaction -112.826787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15576E+02 rms(broyden)= 0.15575E+02
rms(prec ) = 0.20541E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5551
0.9880 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.57845380
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404802.54551126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.50447747
PAW double counting = 55512.08869126 -53833.82316695
entropy T*S EENTRO = -0.01675692
eigenvalues EBANDS = -2297.63980872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -789.50580594 eV
energy without entropy = -789.48904903 energy(sigma->0) = -789.50022030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9923
total energy-change (2. order) : 0.3050513E+03 (-0.8800052E+01)
number of electron 674.0000010 magnetization 62.8543200
augmentation part 194.9976031 magnetization 52.3260313
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.935474 electrons x Angstroem
Tr[quadrupol] -14456.357181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025602 eV
added-field ion interaction 24.539456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87004E+01 rms(broyden)= 0.87000E+01
rms(prec ) = 0.97987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
1.3440 0.3322 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.16614648
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404628.06000237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.03242267
PAW double counting = 57306.92870934 -55650.46962047
entropy T*S EENTRO = 0.01136726
eigenvalues EBANDS = -2283.41137085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.45453255 eV
energy without entropy = -484.46589981 energy(sigma->0) = -484.45832164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) : 0.5167578E+02 (-0.7356826E+01)
number of electron 674.0000010 magnetization 60.3009568
augmentation part 199.5986158 magnetization 49.9086529
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.199037 electrons x Angstroem
Tr[quadrupol] -14434.031303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042060 eV
added-field ion interaction -38.608252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64789E+01 rms(broyden)= 0.64788E+01
rms(prec ) = 0.90177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
1.7185 0.6393 0.3251 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.00198037
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -403933.56291149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.44079957
PAW double counting = 60229.10388062 -58604.94482364
entropy T*S EENTRO = -0.00128776
eigenvalues EBANDS = -2837.16421044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.77875737 eV
energy without entropy = -432.77746961 energy(sigma->0) = -432.77832812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.6435735E+02 (-0.3098701E+01)
number of electron 674.0000010 magnetization 58.0657220
augmentation part 200.7950907 magnetization 40.5997209
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.680937 electrons x Angstroem
Tr[quadrupol] -14460.943572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013565 eV
added-field ion interaction -21.925759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27352E+01 rms(broyden)= 0.27346E+01
rms(prec ) = 0.30262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
2.0508 0.4942 0.4942 0.3727 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.71296878
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404536.76555887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71344024
PAW double counting = 60746.20287597 -59120.07108867
entropy T*S EENTRO = -0.01766124
eigenvalues EBANDS = -2192.54419858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.42140698 eV
energy without entropy = -368.40374574 energy(sigma->0) = -368.41551990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9937
total energy-change (2. order) :-0.2004741E+01 (-0.1307969E+01)
number of electron 674.0000010 magnetization 56.8563904
augmentation part 201.1592982 magnetization 40.7904703
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.440020 electrons x Angstroem
Tr[quadrupol] -14454.823037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005664 eV
added-field ion interaction -18.106946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20543E+01 rms(broyden)= 0.20540E+01
rms(prec ) = 0.21311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
2.0798 0.5802 0.5802 0.1165 0.3413 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.53968182
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404418.94489554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.34097755
PAW double counting = 61716.85214210 -60099.57291782
entropy T*S EENTRO = -0.01483975
eigenvalues EBANDS = -2303.97411199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.42614824 eV
energy without entropy = -370.41130849 energy(sigma->0) = -370.42120166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10230
total energy-change (2. order) :-0.7515967E+00 (-0.3447048E+00)
number of electron 674.0000010 magnetization 55.1816358
augmentation part 200.9972427 magnetization 38.3695195
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.020504 electrons x Angstroem
Tr[quadrupol] -14455.633688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.782556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13391E+01 rms(broyden)= 0.13390E+01
rms(prec ) = 0.14859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
2.0527 0.7437 0.7437 0.5175 0.1164 0.3141 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43483625
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404429.13791451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.46705649
PAW double counting = 61783.92325503 -60165.77036154
entropy T*S EENTRO = -0.00619057
eigenvalues EBANDS = -2313.43624146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.17774492 eV
energy without entropy = -371.17155435 energy(sigma->0) = -371.17568140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) :-0.4031321E+01 (-0.1752730E+00)
number of electron 674.0000010 magnetization 53.1692801
augmentation part 200.8712518 magnetization 37.4985352
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.158560 electrons x Angstroem
Tr[quadrupol] -14452.833412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000736 eV
added-field ion interaction 5.578608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14262E+01 rms(broyden)= 0.14262E+01
rms(prec ) = 0.15388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
1.9976 0.9252 0.9252 0.5681 0.1164 0.3464 0.3464 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.23016475
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404379.93113922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17909836
PAW double counting = 61715.17527272 -60095.46763608
entropy T*S EENTRO = -0.00520847
eigenvalues EBANDS = -2370.73743353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20906609 eV
energy without entropy = -375.20385762 energy(sigma->0) = -375.20732993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) :-0.3468931E+01 (-0.1497012E+00)
number of electron 674.0000010 magnetization 50.2889207
augmentation part 200.7545006 magnetization 34.2423338
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.213274 electrons x Angstroem
Tr[quadrupol] -14450.391381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001331 eV
added-field ion interaction 13.230596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10289E+01 rms(broyden)= 0.10289E+01
rms(prec ) = 0.10856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
1.5799 1.5799 1.0271 0.5898 0.5898 0.1164 0.3097 0.3097 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.88155782
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404331.60693223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.48682643
PAW double counting = 61665.45749881 -60044.38197349
entropy T*S EENTRO = -0.00010747
eigenvalues EBANDS = -2428.86268199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.67799673 eV
energy without entropy = -378.67788926 energy(sigma->0) = -378.67796090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) :-0.5592850E+01 (-0.1538743E+00)
number of electron 674.0000010 magnetization 48.3733670
augmentation part 200.5681755 magnetization 32.9308143
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.356499 electrons x Angstroem
Tr[quadrupol] -14448.629183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003718 eV
added-field ion interaction 12.542728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94861E+00 rms(broyden)= 0.94859E+00
rms(prec ) = 0.10425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
1.7424 1.7424 0.9209 0.5519 0.5519 0.5615 0.1164 0.3172 0.3172 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.19130258
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404318.08225033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.06506882
PAW double counting = 61649.17909190 -60026.85712200
entropy T*S EENTRO = 0.00176869
eigenvalues EBANDS = -2445.11652170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.27084665 eV
energy without entropy = -384.27261534 energy(sigma->0) = -384.27143621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10685
total energy-change (2. order) :-0.2718130E+01 (-0.9876135E-01)
number of electron 674.0000010 magnetization 45.7531390
augmentation part 200.4076683 magnetization 30.8679185
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.473297 electrons x Angstroem
Tr[quadrupol] -14448.265913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006554 eV
added-field ion interaction 9.591286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79443E+00 rms(broyden)= 0.79441E+00
rms(prec ) = 0.84247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
1.8665 1.8665 0.9401 0.9401 0.6227 0.6227 0.1164 0.3184 0.3184 0.2579
0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.23702536
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404326.84100575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.45794456
PAW double counting = 61651.78081841 -60029.13524702
entropy T*S EENTRO = -0.00452283
eigenvalues EBANDS = -2434.83180474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.98897661 eV
energy without entropy = -386.98445378 energy(sigma->0) = -386.98746900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.4277839E+01 (-0.1017574E+00)
number of electron 674.0000010 magnetization 43.5042045
augmentation part 200.3192662 magnetization 29.3110652
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.537775 electrons x Angstroem
Tr[quadrupol] -14448.885211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008461 eV
added-field ion interaction 25.338656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60842E+00 rms(broyden)= 0.60840E+00
rms(prec ) = 0.62246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7507
2.0475 2.0475 0.9668 0.9668 0.6501 0.6501 0.4749 0.1164 0.3204 0.3204
0.2483 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.98248805
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404331.83644895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.29615508
PAW double counting = 61642.67427595 -60020.05321175
entropy T*S EENTRO = -0.01365641
eigenvalues EBANDS = -2446.66423329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.26681593 eV
energy without entropy = -391.25315952 energy(sigma->0) = -391.26226380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11051
total energy-change (2. order) :-0.3607467E+01 (-0.6823259E-01)
number of electron 674.0000010 magnetization 40.4311460
augmentation part 200.3033004 magnetization 27.0850710
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.543910 electrons x Angstroem
Tr[quadrupol] -14448.833226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008655 eV
added-field ion interaction 30.496209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62520E+00 rms(broyden)= 0.62520E+00
rms(prec ) = 0.64609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7646
2.2271 2.2271 1.0541 1.0541 0.6459 0.6459 0.5785 0.1164 0.3135 0.3135
0.3315 0.2315 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.13984629
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404325.49287214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.64144115
PAW double counting = 61598.41290139 -59975.71244714
entropy T*S EENTRO = -0.01610842
eigenvalues EBANDS = -2459.19485909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.87428259 eV
energy without entropy = -394.85817416 energy(sigma->0) = -394.86891311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11652
total energy-change (2. order) :-0.3362911E+01 (-0.9831717E-01)
number of electron 674.0000010 magnetization 35.6793551
augmentation part 200.2860855 magnetization 23.4808514
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.522724 electrons x Angstroem
Tr[quadrupol] -14448.666486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007994 eV
added-field ion interaction 29.308316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58355E+00 rms(broyden)= 0.58354E+00
rms(prec ) = 0.60527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8369
2.9908 2.3351 1.2637 1.2637 0.6605 0.6605 0.5863 0.5386 0.1164 0.3180
0.3180 0.2517 0.1986 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.95261471
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404322.35892635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.34433476
PAW double counting = 61526.32438718 -59903.33701054
entropy T*S EENTRO = -0.01610254
eigenvalues EBANDS = -2462.49430600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.23719338 eV
energy without entropy = -398.22109085 energy(sigma->0) = -398.23182587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12485
total energy-change (2. order) :-0.4721089E+01 (-0.1819842E+00)
number of electron 674.0000010 magnetization 30.5959412
augmentation part 200.2162714 magnetization 20.0168767
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.462189 electrons x Angstroem
Tr[quadrupol] -14448.929409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006250 eV
added-field ion interaction 23.156251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50217E+00 rms(broyden)= 0.50216E+00
rms(prec ) = 0.51793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8942
4.2143 2.1398 1.3715 1.3715 0.7084 0.7084 0.5740 0.5740 0.1164 0.3191
0.3191 0.3397 0.2540 0.2010 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.80229430
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404330.53636522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.89827806
PAW double counting = 61420.46214357 -59796.91654087
entropy T*S EENTRO = -0.01440336
eigenvalues EBANDS = -2450.00150459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.95828272 eV
energy without entropy = -402.94387936 energy(sigma->0) = -402.95348160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12418
total energy-change (2. order) :-0.4402747E+01 (-0.1649098E+00)
number of electron 674.0000010 magnetization 25.5677557
augmentation part 200.0357299 magnetization 16.7193362
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.382771 electrons x Angstroem
Tr[quadrupol] -14449.857379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004286 eV
added-field ion interaction 16.893174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41400E+00 rms(broyden)= 0.41399E+00
rms(prec ) = 0.42251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
5.2148 2.1083 1.4823 1.4823 0.7866 0.7866 0.5863 0.5863 0.5679 0.1164
0.3198 0.3198 0.3230 0.2484 0.2023 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.54118027
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404349.65111219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43717675
PAW double counting = 61343.58093160 -59719.73100233
entropy T*S EENTRO = -0.01685645
eigenvalues EBANDS = -2425.86916286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.36102983 eV
energy without entropy = -407.34417338 energy(sigma->0) = -407.35541101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12446
total energy-change (2. order) :-0.3138752E+01 (-0.1379657E+00)
number of electron 674.0000010 magnetization 22.9116268
augmentation part 199.9462844 magnetization 16.4689759
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.247408 electrons x Angstroem
Tr[quadrupol] -14451.058692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001791 eV
added-field ion interaction 9.442724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55083E+00 rms(broyden)= 0.55082E+00
rms(prec ) = 0.57983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
5.4717 2.1458 1.5038 1.5038 0.8094 0.8094 0.5891 0.5891 0.5662 0.1164
0.3204 0.3204 0.3288 0.2477 0.2030 0.1979 0.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.09322538
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404363.15480082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88528583
PAW double counting = 61270.64216861 -59646.94251486
entropy T*S EENTRO = -0.03137165
eigenvalues EBANDS = -2405.33958969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49978181 eV
energy without entropy = -410.46841016 energy(sigma->0) = -410.48932460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11145
total energy-change (2. order) :-0.5513965E+00 (-0.3008551E-01)
number of electron 674.0000010 magnetization 23.5930339
augmentation part 199.9222622 magnetization 18.4468290
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.151600 electrons x Angstroem
Tr[quadrupol] -14451.865037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000672 eV
added-field ion interaction 5.333759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53265E+00 rms(broyden)= 0.53264E+00
rms(prec ) = 0.55608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
5.4097 2.0940 1.4984 1.4984 0.8083 0.8083 0.4126 0.6070 0.6070 0.5875
0.1164 0.3198 0.3198 0.3314 0.2486 0.2064 0.1986 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.98537920
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404371.85248045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45057068
PAW double counting = 61216.23950618 -59592.49261659
entropy T*S EENTRO = -0.03035313
eigenvalues EBANDS = -2392.69899956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05117829 eV
energy without entropy = -411.02082516 energy(sigma->0) = -411.04106058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10337
total energy-change (2. order) : 0.2566385E+00 (-0.2758563E-02)
number of electron 674.0000010 magnetization 25.7002603
augmentation part 199.9322432 magnetization 20.1812514
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.177806 electrons x Angstroem
Tr[quadrupol] -14451.584749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000925 eV
added-field ion interaction 6.255763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54314E+00 rms(broyden)= 0.54314E+00
rms(prec ) = 0.57166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9401
5.6302 2.1350 1.3426 1.4969 1.4969 0.8291 0.8291 0.6179 0.6179 0.6304
0.1164 0.3554 0.3190 0.3190 0.2903 0.2502 0.2014 0.1990 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.90713110
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404368.63236875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68881476
PAW double counting = 61233.01427938 -59609.33529648
entropy T*S EENTRO = -0.03142889
eigenvalues EBANDS = -2396.75348627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.79453976 eV
energy without entropy = -410.76311087 energy(sigma->0) = -410.78406346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) : 0.5878257E+00 (-0.1084143E-01)
number of electron 674.0000010 magnetization 28.6296549
augmentation part 199.9761229 magnetization 21.7153929
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.225732 electrons x Angstroem
Tr[quadrupol] -14450.734801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001491 eV
added-field ion interaction 7.941934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52996E+00 rms(broyden)= 0.52995E+00
rms(prec ) = 0.57750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
6.3422 3.0432 2.2448 1.5022 1.5022 0.9180 0.9180 0.6176 0.6176 0.6250
0.5250 0.1164 0.3563 0.3182 0.3182 0.2951 0.2491 0.2021 0.1987 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.59273581
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404357.41382205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27687126
PAW double counting = 61260.63441731 -59637.00192322
entropy T*S EENTRO = -0.02774462
eigenvalues EBANDS = -2409.61506397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20671410 eV
energy without entropy = -410.17896948 energy(sigma->0) = -410.19746589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) : 0.1529122E+00 (-0.1435244E-01)
number of electron 674.0000010 magnetization 32.9788120
augmentation part 199.9504947 magnetization 24.3713071
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.224601 electrons x Angstroem
Tr[quadrupol] -14450.349875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001476 eV
added-field ion interaction 7.902156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48361E+00 rms(broyden)= 0.48360E+00
rms(prec ) = 0.51770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
6.4309 4.7870 2.2212 1.5167 1.5167 0.9686 0.9686 0.6306 0.6306 0.5674
0.5674 0.1164 0.4104 0.3183 0.3183 0.3214 0.2521 0.2521 0.2020 0.1988
0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.55297299
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404357.85444586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73011874
PAW double counting = 61254.73057529 -59630.69779717
entropy T*S EENTRO = -0.01100048
eigenvalues EBANDS = -2409.85204079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05380188 eV
energy without entropy = -410.04280140 energy(sigma->0) = -410.05013505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11862
total energy-change (2. order) : 0.2927843E+00 (-0.1666876E-01)
number of electron 674.0000010 magnetization 29.3716407
augmentation part 199.9311327 magnetization 19.4852619
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.272985 electrons x Angstroem
Tr[quadrupol] -14449.812749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002180 eV
added-field ion interaction 8.789945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60319E+00 rms(broyden)= 0.60318E+00
rms(prec ) = 0.61202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
7.2429 3.0402 2.2310 1.5304 1.5304 0.9642 0.9642 0.4252 0.6322 0.6322
0.5941 0.5941 0.1164 0.3936 0.3181 0.3181 0.3185 0.2595 0.2499 0.2020
0.1988 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.44005779
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404355.20846297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36795449
PAW double counting = 61292.63268992 -59668.69095781
entropy T*S EENTRO = -0.00768966
eigenvalues EBANDS = -2413.64242477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76101761 eV
energy without entropy = -409.75332795 energy(sigma->0) = -409.75845439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11039
total energy-change (2. order) :-0.1049744E+01 (-0.9414803E-02)
number of electron 674.0000010 magnetization 22.0035442
augmentation part 199.9043331 magnetization 13.0409156
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.191368 electrons x Angstroem
Tr[quadrupol] -14450.740232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001071 eV
added-field ion interaction 6.161926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50597E+00 rms(broyden)= 0.50597E+00
rms(prec ) = 0.52164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
9.7363 2.1630 1.7414 1.7414 1.6493 1.6493 0.9620 0.9620 0.6455 0.6455
0.5989 0.5989 0.5025 0.1164 0.3482 0.3185 0.3185 0.2941 0.2520 0.2481
0.2021 0.1987 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.81314763
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404366.79587057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22912006
PAW double counting = 61247.63730352 -59623.45555710
entropy T*S EENTRO = -0.00922226
eigenvalues EBANDS = -2399.57749803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81076137 eV
energy without entropy = -410.80153911 energy(sigma->0) = -410.80768729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13600
total energy-change (2. order) :-0.8756928E+00 (-0.4916297E-01)
number of electron 674.0000010 magnetization 16.8624874
augmentation part 199.8795265 magnetization 10.8541260
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.003263 electrons x Angstroem
Tr[quadrupol] -14453.101510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.046656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55341E+00 rms(broyden)= 0.55339E+00
rms(prec ) = 0.57570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
12.3269 1.9236 1.9236 2.1035 1.7604 1.7604 0.9576 0.9576 0.6930 0.6930
0.6146 0.6146 0.5338 0.1164 0.3622 0.3180 0.3180 0.3051 0.2675 0.2494
0.1773 0.1986 0.2023 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60563594
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404391.83986779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20980847
PAW double counting = 61196.62373226 -59572.67187443
entropy T*S EENTRO = -0.03074982
eigenvalues EBANDS = -2367.93095414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68645412 eV
energy without entropy = -411.65570430 energy(sigma->0) = -411.67620418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12579
total energy-change (2. order) :-0.8129062E+00 (-0.2073427E-01)
number of electron 674.0000010 magnetization 9.2106798
augmentation part 199.8678283 magnetization 5.6941908
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.125892 electrons x Angstroem
Tr[quadrupol] -14454.985674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -1.048716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60622E+00 rms(broyden)= 0.60621E+00
rms(prec ) = 0.61790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
15.9508 1.9554 1.9554 2.0820 1.8253 1.8253 0.9799 0.9799 0.7505 0.7505
0.6046 0.6046 0.5097 0.1164 0.4071 0.3550 0.3177 0.3177 0.3044 0.2523
0.2482 0.2021 0.1987 0.1761 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60311326
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404406.58569476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22501051
PAW double counting = 61180.36607984 -59556.83723294
entropy T*S EENTRO = -0.02051932
eigenvalues EBANDS = -2351.59793226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49936028 eV
energy without entropy = -412.47884096 energy(sigma->0) = -412.49252051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12532
total energy-change (2. order) :-0.1046110E+01 (-0.2662070E-01)
number of electron 674.0000010 magnetization 7.6754193
augmentation part 199.8762298 magnetization 6.3948977
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.290938 electrons x Angstroem
Tr[quadrupol] -14457.476814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002476 eV
added-field ion interaction -2.423604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45619E+00 rms(broyden)= 0.45618E+00
rms(prec ) = 0.46521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
16.2452 1.9786 1.9786 2.0658 1.8112 1.8112 0.9794 0.9794 0.7491 0.7491
0.6038 0.6038 0.5082 0.1164 0.3683 0.3683 0.3171 0.3171 0.3093 0.2504
0.2455 0.2023 0.1985 0.1876 0.1752 0.1426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22621183
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404425.55324120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05339020
PAW double counting = 61134.36774372 -59511.04141075
entropy T*S EENTRO = 0.01719930
eigenvalues EBANDS = -2330.96317914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54547065 eV
energy without entropy = -413.56266996 energy(sigma->0) = -413.55120375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.3171484E+00 (-0.1878163E-02)
number of electron 674.0000010 magnetization 7.9240182
augmentation part 199.8839528 magnetization 6.8089418
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.318240 electrons x Angstroem
Tr[quadrupol] -14457.808926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002963 eV
added-field ion interaction -2.651040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37382E+00 rms(broyden)= 0.37382E+00
rms(prec ) = 0.38320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
16.0189 2.0541 2.0541 2.0347 1.8009 1.8009 0.9748 0.9748 0.7298 0.7298
0.6078 0.6078 0.3882 0.3882 0.5231 0.1164 0.3750 0.3173 0.3173 0.3437
0.3023 0.2523 0.2483 0.2021 0.1987 0.1780 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.99828915
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404425.67466004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68817619
PAW double counting = 61130.91687318 -59507.68953890
entropy T*S EENTRO = 0.01786571
eigenvalues EBANDS = -2330.46743972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86261904 eV
energy without entropy = -413.88048475 energy(sigma->0) = -413.86857427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) : 0.4176454E-01 (-0.4919984E-03)
number of electron 674.0000010 magnetization 5.3942422
augmentation part 199.8994711 magnetization 4.2810101
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.307445 electrons x Angstroem
Tr[quadrupol] -14457.603795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002765 eV
added-field ion interaction -2.561108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37219E+00 rms(broyden)= 0.37219E+00
rms(prec ) = 0.38171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
19.1103 2.2059 2.2059 1.9151 1.9151 1.8096 1.0400 1.0400 0.9570 0.9570
0.7158 0.7158 0.5937 0.5937 0.4939 0.4939 0.1164 0.3557 0.3183 0.3183
0.3050 0.2696 0.2489 0.2520 0.2021 0.1987 0.1771 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08841957
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404420.33131877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69948038
PAW double counting = 61143.98244816 -59520.89611487
entropy T*S EENTRO = 0.01815766
eigenvalues EBANDS = -2335.72974201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82085450 eV
energy without entropy = -413.83901215 energy(sigma->0) = -413.82690705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13358
total energy-change (2. order) :-0.3936832E+00 (-0.4742954E-02)
number of electron 674.0000010 magnetization 3.4204777
augmentation part 199.9857306 magnetization 2.6253483
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.290572 electrons x Angstroem
Tr[quadrupol] -14457.324934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002470 eV
added-field ion interaction -13.691045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25433E+00 rms(broyden)= 0.25433E+00
rms(prec ) = 0.26653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
20.9395 2.0928 2.0928 2.1068 2.1068 1.5854 1.2281 1.2281 0.9694 0.9694
0.7255 0.7255 0.5867 0.5867 0.5095 0.5095 0.1164 0.3569 0.3183 0.3183
0.3148 0.2919 0.2534 0.2503 0.1987 0.2021 0.2225 0.1772 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.95877765
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404402.84591483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10205382
PAW double counting = 61173.44123574 -59550.99629207
entropy T*S EENTRO = 0.00970175
eigenvalues EBANDS = -2341.23191515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21453769 eV
energy without entropy = -414.22423944 energy(sigma->0) = -414.21777161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12051
total energy-change (2. order) :-0.9275199E-01 (-0.2353994E-02)
number of electron 674.0000010 magnetization 2.2850896
augmentation part 200.0392403 magnetization 1.8219899
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.286998 electrons x Angstroem
Tr[quadrupol] -14457.192603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002410 eV
added-field ion interaction -17.804161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15830E+00 rms(broyden)= 0.15829E+00
rms(prec ) = 0.16684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
21.8037 2.2832 2.2832 2.1098 2.1098 1.4633 1.3218 1.3218 0.9772 0.9772
0.7537 0.7537 0.6030 0.6030 0.5328 0.5328 0.4293 0.1164 0.3548 0.3183
0.3183 0.3053 0.2701 0.2485 0.2509 0.2021 0.1987 0.1775 0.1751 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.84572189
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404390.19135073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86083127
PAW double counting = 61187.28535494 -59565.22061911
entropy T*S EENTRO = 0.00150747
eigenvalues EBANDS = -2349.23655080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30728968 eV
energy without entropy = -414.30879715 energy(sigma->0) = -414.30779217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11070
total energy-change (2. order) :-0.1145812E+00 (-0.1234531E-02)
number of electron 674.0000010 magnetization 2.2690158
augmentation part 200.0790809 magnetization 2.0382052
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.267526 electrons x Angstroem
Tr[quadrupol] -14456.703592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002094 eV
added-field ion interaction -18.192592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11019E+00 rms(broyden)= 0.11018E+00
rms(prec ) = 0.11720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
21.8792 2.3112 2.3112 2.2859 2.2859 1.5297 1.3424 1.3424 0.9834 0.9834
0.7722 0.7722 0.5964 0.5964 0.5524 0.5524 0.5399 0.1164 0.3863 0.3573
0.3181 0.3181 0.3045 0.2714 0.2491 0.2515 0.2021 0.1987 0.1771 0.1759
0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.45760626
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404371.21057616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62053002
PAW double counting = 61203.79199049 -59582.02214765
entropy T*S EENTRO = -0.00077695
eigenvalues EBANDS = -2367.40631226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42187085 eV
energy without entropy = -414.42109390 energy(sigma->0) = -414.42161186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11023
total energy-change (2. order) :-0.1724159E+00 (-0.9517427E-03)
number of electron 674.0000010 magnetization 1.9246453
augmentation part 200.0978276 magnetization 1.7013742
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.224731 electrons x Angstroem
Tr[quadrupol] -14455.979074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001478 eV
added-field ion interaction -15.952879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89324E-01 rms(broyden)= 0.89322E-01
rms(prec ) = 0.95337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
22.4048 2.4407 2.4407 2.2383 2.2383 1.6142 1.3819 1.3819 1.0492 1.0492
0.8110 0.8110 0.6246 0.6246 0.6011 0.6011 0.5046 0.5046 0.1164 0.3530
0.3182 0.3182 0.3130 0.3046 0.2640 0.2486 0.2519 0.2021 0.1987 0.1771
0.1757 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.69793634
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404349.07841429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36516919
PAW double counting = 61218.47258860 -59596.79912018
entropy T*S EENTRO = -0.00083563
eigenvalues EBANDS = -2391.59942621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59428679 eV
energy without entropy = -414.59345116 energy(sigma->0) = -414.59400825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11139
total energy-change (2. order) :-0.1065668E+00 (-0.8493208E-03)
number of electron 674.0000010 magnetization 1.2782482
augmentation part 200.1094122 magnetization 1.1167537
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.189665 electrons x Angstroem
Tr[quadrupol] -14455.483912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001052 eV
added-field ion interaction -12.897818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82523E-01 rms(broyden)= 0.82520E-01
rms(prec ) = 0.89896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
22.7912 2.7114 2.7114 2.0575 2.0575 1.6038 1.4084 1.4084 1.0611 1.0611
0.8925 0.8925 0.6987 0.6987 0.5828 0.5828 0.5241 0.5241 0.1164 0.3621
0.3621 0.3181 0.3181 0.3107 0.2825 0.2612 0.2494 0.2512 0.2021 0.1987
0.1771 0.1757 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.75342216
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404329.39437692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17982835
PAW double counting = 61219.82049907 -59598.12096946
entropy T*S EENTRO = -0.00058457
eigenvalues EBANDS = -2414.28648758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70085357 eV
energy without entropy = -414.70026899 energy(sigma->0) = -414.70065871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.4359448E-01 (-0.9677223E-03)
number of electron 674.0000010 magnetization 0.9096205
augmentation part 200.1308402 magnetization 0.8613570
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.152819 electrons x Angstroem
Tr[quadrupol] -14454.907908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000683 eV
added-field ion interaction -9.936176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68219E-01 rms(broyden)= 0.68217E-01
rms(prec ) = 0.78825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
22.9704 2.9345 2.9345 1.9590 1.9590 1.7367 1.4254 1.4254 1.3695 0.9979
0.9979 0.8486 0.7544 0.7544 0.5859 0.5859 0.5383 0.5383 0.4617 0.1164
0.3577 0.3577 0.3181 0.3181 0.3035 0.2737 0.2508 0.2508 0.2481 0.2021
0.1987 0.1771 0.1757 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.71543313
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404307.60032424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03661054
PAW double counting = 61221.37935273 -59599.72127588
entropy T*S EENTRO = -0.00132300
eigenvalues EBANDS = -2438.90073670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74444804 eV
energy without entropy = -414.74312504 energy(sigma->0) = -414.74400704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12146
total energy-change (2. order) :-0.9988664E-01 (-0.1343620E-02)
number of electron 674.0000010 magnetization 0.9593021
augmentation part 200.1579456 magnetization 0.9578372
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.096855 electrons x Angstroem
Tr[quadrupol] -14453.837743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -5.719490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49370E-01 rms(broyden)= 0.49366E-01
rms(prec ) = 0.53761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
23.0745 3.3994 2.7300 2.7300 1.8839 1.8839 1.4212 1.4212 1.3416 1.0486
1.0486 0.7944 0.7944 0.8046 0.5822 0.5822 0.5893 0.5893 0.5509 0.1164
0.3695 0.3695 0.3182 0.3182 0.3166 0.3067 0.2702 0.2511 0.2494 0.2454
0.2021 0.1987 0.1771 0.1757 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.93252847
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404275.84302820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81934377
PAW double counting = 61228.62541800 -59607.02195550
entropy T*S EENTRO = -0.00179134
eigenvalues EBANDS = -2474.70266527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84433468 eV
energy without entropy = -414.84254334 energy(sigma->0) = -414.84373757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12650
total energy-change (2. order) :-0.1219658E+00 (-0.2191798E-02)
number of electron 674.0000010 magnetization 0.6932428
augmentation part 200.1752049 magnetization 0.6340702
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.015673 electrons x Angstroem
Tr[quadrupol] -14452.211285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.832021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44164E-01 rms(broyden)= 0.44160E-01
rms(prec ) = 0.46350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
23.2710 4.6535 2.7053 2.7053 1.9406 1.9406 1.4126 1.4126 1.1278 1.1278
1.0214 1.0214 0.7603 0.7603 0.6694 0.6694 0.5865 0.5865 0.5266 0.5266
0.1164 0.4018 0.3627 0.3182 0.3182 0.3141 0.3004 0.2701 0.2021 0.1987
0.2508 0.2490 0.2438 0.1771 0.1757 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82026428
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404234.85180275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59734849
PAW double counting = 61234.44419919 -59612.76072609
entropy T*S EENTRO = -0.00170566
eigenvalues EBANDS = -2520.56169334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96630050 eV
energy without entropy = -414.96459484 energy(sigma->0) = -414.96573195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11468
total energy-change (2. order) :-0.1074976E+00 (-0.7412663E-03)
number of electron 674.0000010 magnetization 0.4925139
augmentation part 200.1764607 magnetization 0.4388361
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.018372 electrons x Angstroem
Tr[quadrupol] -14451.383100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.920442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36764E-01 rms(broyden)= 0.36762E-01
rms(prec ) = 0.40686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
23.3162 5.8421 2.7033 2.7033 1.9715 1.9715 1.4114 1.4114 1.2341 1.2341
1.0204 1.0204 0.9343 0.7546 0.7546 0.5828 0.5828 0.5767 0.5529 0.5529
0.1164 0.4185 0.3602 0.3181 0.3181 0.3292 0.3078 0.2918 0.1987 0.2021
0.2684 0.2513 0.2487 0.2433 0.1771 0.1757 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57272459
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404215.96945768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46086173
PAW double counting = 61231.36857403 -59609.57941016
entropy T*S EENTRO = -0.00140898
eigenvalues EBANDS = -2541.27349698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07379808 eV
energy without entropy = -415.07238910 energy(sigma->0) = -415.07332842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.8360859E-01 (-0.6054688E-03)
number of electron 674.0000010 magnetization 0.3672909
augmentation part 200.1821013 magnetization 0.3197761
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.048055 electrons x Angstroem
Tr[quadrupol] -14450.611695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 2.120839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40552E-01 rms(broyden)= 0.40550E-01
rms(prec ) = 0.44661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
23.3271 6.9615 2.6447 2.6447 1.9757 1.9757 1.4118 1.4118 1.4984 1.1193
1.1193 1.0070 1.0070 0.7590 0.7590 0.5827 0.5827 0.5625 0.5625 0.5410
0.5100 0.1164 0.3681 0.3681 0.3182 0.3182 0.3143 0.3008 0.2699 0.2514
0.2486 0.2440 0.2021 0.1987 0.1771 0.1757 0.1700 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.77306356
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404199.47391525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34864931
PAW double counting = 61236.14921001 -59614.36535369
entropy T*S EENTRO = -0.00130967
eigenvalues EBANDS = -2558.93556633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15740667 eV
energy without entropy = -415.15609700 energy(sigma->0) = -415.15697011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11254
total energy-change (2. order) :-0.3815119E-01 (-0.3623508E-03)
number of electron 674.0000010 magnetization 0.2980660
augmentation part 200.1874735 magnetization 0.2581792
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.068600 electrons x Angstroem
Tr[quadrupol] -14450.072540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 2.822893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29449E-01 rms(broyden)= 0.29448E-01
rms(prec ) = 0.31402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
23.3245 8.0587 2.6173 2.6173 1.9587 1.9587 1.8728 1.4116 1.4116 1.1348
1.1348 1.0095 1.0095 0.7762 0.7762 0.5848 0.5848 0.6174 0.6174 0.5572
0.5572 0.1164 0.3878 0.3749 0.3182 0.3182 0.3465 0.3066 0.2978 0.1987
0.2021 0.2691 0.2511 0.2488 0.2438 0.1771 0.1757 0.1700 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47504811
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404188.19031583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28738253
PAW double counting = 61243.42696258 -59621.69754441
entropy T*S EENTRO = -0.00133146
eigenvalues EBANDS = -2570.84357476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19555786 eV
energy without entropy = -415.19422640 energy(sigma->0) = -415.19511404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11005
total energy-change (2. order) :-0.4374781E-01 (-0.1755822E-03)
number of electron 674.0000010 magnetization 0.1382416
augmentation part 200.1895060 magnetization 0.1061250
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.077798 electrons x Angstroem
Tr[quadrupol] -14449.701799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 2.969302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26984E-01 rms(broyden)= 0.26984E-01
rms(prec ) = 0.28546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
23.4634 8.9370 2.7092 2.7092 2.0649 1.9510 1.9510 1.4121 1.4121 1.0479
1.0479 1.1243 1.0702 0.7834 0.7834 0.7376 0.7376 0.5812 0.5812 0.5434
0.5434 0.4914 0.1164 0.3921 0.3639 0.3182 0.3182 0.3156 0.3070 0.2021
0.1987 0.2852 0.2702 0.2512 0.2489 0.2432 0.1771 0.1757 0.1700 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62141723
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404181.55916523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23261798
PAW double counting = 61250.06843736 -59628.40147126
entropy T*S EENTRO = -0.00142626
eigenvalues EBANDS = -2577.54753087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23930567 eV
energy without entropy = -415.23787941 energy(sigma->0) = -415.23883025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.5283368E-01 (-0.1461545E-03)
number of electron 674.0000010 magnetization 0.0490014
augmentation part 200.1860554 magnetization 0.0418094
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.075257 electrons x Angstroem
Tr[quadrupol] -14449.464165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction 2.647754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21096E-01 rms(broyden)= 0.21095E-01
rms(prec ) = 0.22521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5539
23.6344 9.9588 2.8491 2.8491 2.1896 1.9395 1.9395 1.4128 1.4128 1.3685
1.1364 1.0595 1.0595 0.8502 0.8502 0.7602 0.7602 0.5812 0.5812 0.5527
0.5527 0.5429 0.1164 0.4174 0.3568 0.3568 0.3182 0.3182 0.3131 0.2991
0.1987 0.2021 0.2742 0.2648 0.2514 0.2488 0.2433 0.1771 0.1757 0.1700
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.29988128
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404178.83488381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18380182
PAW double counting = 61251.23384269 -59629.58406661
entropy T*S EENTRO = -0.00138168
eigenvalues EBANDS = -2579.93714842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29213935 eV
energy without entropy = -415.29075767 energy(sigma->0) = -415.29167879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.4650820E-01 (-0.7209666E-04)
number of electron 674.0000010 magnetization 0.0064544
augmentation part 200.1819569 magnetization 0.0121017
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.069989 electrons x Angstroem
Tr[quadrupol] -14449.321124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction 2.253608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17073E-01 rms(broyden)= 0.17073E-01
rms(prec ) = 0.18408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
23.6898 10.5040 2.9262 2.9262 2.2292 1.9364 1.9364 1.6869 1.4123 1.4123
1.2047 1.0702 1.0702 0.8800 0.8800 0.7499 0.7499 0.5799 0.5799 0.5646
0.5646 0.5256 0.4716 0.1164 0.3698 0.3698 0.3182 0.3182 0.3301 0.3029
0.3005 0.1987 0.2021 0.2691 0.2538 0.2433 0.2495 0.2495 0.1771 0.1757
0.1700 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90575699
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404178.11540143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14611894
PAW double counting = 61250.06736317 -59628.41207197
entropy T*S EENTRO = -0.00136939
eigenvalues EBANDS = -2580.27685926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33864755 eV
energy without entropy = -415.33727816 energy(sigma->0) = -415.33819108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10615
total energy-change (2. order) :-0.3197487E-01 (-0.3105065E-04)
number of electron 674.0000010 magnetization -0.0313139
augmentation part 200.1781173 magnetization -0.0200168
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.064012 electrons x Angstroem
Tr[quadrupol] -14449.259638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 2.061164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13455E-01 rms(broyden)= 0.13455E-01
rms(prec ) = 0.15137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
23.7394 10.8464 3.0399 3.0399 2.1967 2.1967 1.9474 1.9474 1.4114 1.4114
1.2399 1.0954 1.0954 0.9413 0.9413 0.7547 0.7547 0.5820 0.5820 0.6000
0.6000 0.5453 0.5453 0.1164 0.4202 0.3677 0.3677 0.3182 0.3182 0.3158
0.3067 0.2909 0.1987 0.2021 0.2696 0.2512 0.2492 0.2428 0.2465 0.1771
0.1757 0.1700 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71333617
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404178.76386041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12494746
PAW double counting = 61248.27319825 -59626.60601445
entropy T*S EENTRO = -0.00139085
eigenvalues EBANDS = -2579.45865398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37062241 eV
energy without entropy = -415.36923156 energy(sigma->0) = -415.37015879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10508
total energy-change (2. order) :-0.1435623E-01 (-0.2140998E-04)
number of electron 674.0000010 magnetization -0.0694137
augmentation part 200.1733150 magnetization -0.0529450
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.053509 electrons x Angstroem
Tr[quadrupol] -14449.297102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 1.563305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95874E-02 rms(broyden)= 0.95867E-02
rms(prec ) = 0.10868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
23.7728 11.1840 3.2255 3.2255 2.4039 2.4039 1.9610 1.9610 1.4112 1.4112
1.3067 1.0915 1.0915 0.9823 0.9823 0.7629 0.7629 0.5816 0.5816 0.6269
0.6269 0.5547 0.5547 0.4728 0.1164 0.3765 0.3765 0.3182 0.3182 0.3516
0.3148 0.3021 0.2873 0.2688 0.2021 0.1987 0.2516 0.2487 0.2441 0.2426
0.1771 0.1757 0.1700 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.21551364
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404181.64753598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12697907
PAW double counting = 61245.04018145 -59623.35043484
entropy T*S EENTRO = -0.00135253
eigenvalues EBANDS = -2576.11614484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38497864 eV
energy without entropy = -415.38362611 energy(sigma->0) = -415.38452780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10625
total energy-change (2. order) :-0.7321340E-02 (-0.2005682E-04)
number of electron 674.0000010 magnetization -0.0814732
augmentation part 200.1688552 magnetization -0.0591725
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.041253 electrons x Angstroem
Tr[quadrupol] -14449.378473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.205224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61335E-02 rms(broyden)= 0.61323E-02
rms(prec ) = 0.66661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
23.9265 10.9776 2.6717 2.6717 2.0159 2.0159 2.2167 1.6797 1.1939 1.1939
1.0498 0.9150 0.9150 0.7928 0.7928 0.6926 0.6645 0.6053 0.6053 0.5754
0.4773 0.3926 0.3593 0.3273 0.1661 0.1700 0.1770 0.1756 0.3087 0.1985
0.2025 0.2175 0.2980 0.2764 0.2764 0.2735 0.2516 0.2461 0.2461 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85746686
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404185.16953713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13657477
PAW double counting = 61241.54276820 -59619.83156253
entropy T*S EENTRO = -0.00130923
eigenvalues EBANDS = -2572.27451630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39229998 eV
energy without entropy = -415.39099074 energy(sigma->0) = -415.39186357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.2513108E-02 (-0.1374395E-04)
number of electron 674.0000010 magnetization -0.0329728
augmentation part 200.1660786 magnetization -0.0091965
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.027686 electrons x Angstroem
Tr[quadrupol] -14449.534117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.882699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49025E-02 rms(broyden)= 0.49013E-02
rms(prec ) = 0.56163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
23.7847 11.4801 2.8083 2.6842 2.0084 2.0084 2.2182 1.7103 1.2177 1.2177
1.2194 0.9075 0.9075 0.7867 0.7867 0.7053 0.7053 0.6083 0.6083 0.5798
0.5283 0.4942 0.3876 0.3592 0.3260 0.1661 0.1700 0.1769 0.1756 0.1985
0.2025 0.2177 0.3082 0.2989 0.2776 0.2744 0.2744 0.2516 0.2461 0.2461
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53496959
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404188.85299442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14903261
PAW double counting = 61238.97059896 -59617.25112642
entropy T*S EENTRO = -0.00128152
eigenvalues EBANDS = -2569.29182728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39481309 eV
energy without entropy = -415.39353157 energy(sigma->0) = -415.39438591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8280
total energy-change (2. order) :-0.8609752E-03 (-0.3864881E-05)
number of electron 674.0000010 magnetization -0.0213682
augmentation part 200.1652483 magnetization -0.0085321
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.023705 electrons x Angstroem
Tr[quadrupol] -14449.569200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.965640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40628E-02 rms(broyden)= 0.40624E-02
rms(prec ) = 0.56917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
23.7761 11.6737 3.0137 2.6870 2.0022 2.0022 2.0449 1.8157 1.2215 1.2215
1.4200 0.8909 0.8909 0.8591 0.7942 0.7942 0.6971 0.6971 0.6052 0.6052
0.5785 0.4759 0.3834 0.3642 0.3589 0.1661 0.1701 0.1754 0.1767 0.1971
0.1999 0.1999 0.3202 0.3059 0.2955 0.2955 0.2770 0.2681 0.2515 0.2468
0.2448 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61791584
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404189.73801894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15137284
PAW double counting = 61239.27399060 -59617.55664932
entropy T*S EENTRO = -0.00133285
eigenvalues EBANDS = -2568.49076761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39567406 eV
energy without entropy = -415.39434121 energy(sigma->0) = -415.39522978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7461
total energy-change (2. order) :-0.8701471E-03 (-0.2421407E-05)
number of electron 674.0000010 magnetization -0.0171122
augmentation part 200.1648891 magnetization -0.0081706
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.019930 electrons x Angstroem
Tr[quadrupol] -14449.610994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.712096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23188E-02 rms(broyden)= 0.23184E-02
rms(prec ) = 0.30169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
23.7793 11.7355 3.1024 2.6874 2.0046 2.0046 1.9866 1.9866 1.5679 1.2199
1.2199 0.9207 0.9207 0.9530 0.7931 0.7931 0.7304 0.7304 0.6028 0.6028
0.5965 0.4857 0.4857 0.3913 0.3599 0.3415 0.1660 0.1700 0.1767 0.1757
0.1872 0.1989 0.2013 0.3147 0.3068 0.2970 0.2779 0.2779 0.2694 0.2411
0.2485 0.2514 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36437670
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404190.85500316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15322983
PAW double counting = 61239.12140211 -59617.40442708
entropy T*S EENTRO = -0.00132308
eigenvalues EBANDS = -2567.12261493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39654421 eV
energy without entropy = -415.39522113 energy(sigma->0) = -415.39610318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6861
total energy-change (2. order) :-0.3538397E-03 (-0.1392947E-05)
number of electron 674.0000010 magnetization -0.0064361
augmentation part 200.1649008 magnetization 0.0001918
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.016977 electrons x Angstroem
Tr[quadrupol] -14449.648470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.458432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16531E-02 rms(broyden)= 0.16527E-02
rms(prec ) = 0.18495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
23.7461 11.7793 3.2443 2.7078 1.9731 1.9731 2.1809 2.1809 1.5877 1.2078
1.2078 0.9780 0.9780 0.9909 0.8107 0.8107 0.7806 0.7806 0.6068 0.6068
0.6216 0.4996 0.4996 0.3885 0.3885 0.3570 0.3230 0.1659 0.1699 0.1816
0.1760 0.1760 0.1988 0.2015 0.3077 0.2986 0.2723 0.2723 0.2775 0.2597
0.2412 0.2516 0.2488 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11071639
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404191.81309652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15480179
PAW double counting = 61238.87586663 -59617.15916508
entropy T*S EENTRO = -0.00132515
eigenvalues EBANDS = -2565.91251151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39689805 eV
energy without entropy = -415.39557289 energy(sigma->0) = -415.39645633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6683
total energy-change (2. order) :-0.1337659E-03 (-0.1087754E-05)
number of electron 674.0000010 magnetization -0.0081628
augmentation part 200.1650406 magnetization -0.0052031
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.013772 electrons x Angstroem
Tr[quadrupol] -14449.687883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 1.183114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98953E-03 rms(broyden)= 0.98890E-03
rms(prec ) = 0.11159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
16.1754 10.7896 3.1683 2.7034 2.0477 2.0477 2.1467 2.1467 1.1684 1.1684
1.0115 1.0115 0.7966 0.6679 0.6679 0.7041 0.7041 0.6136 0.5231 0.4607
0.3961 0.3717 0.3717 0.1658 0.1691 0.1735 0.1751 0.1771 0.2014 0.3402
0.3198 0.3059 0.2957 0.2694 0.2367 0.2440 0.2521 0.2502 0.2478 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83540113
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404192.83725210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15669637
PAW double counting = 61238.64528332 -59616.92895135
entropy T*S EENTRO = -0.00132071
eigenvalues EBANDS = -2564.61470386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39703181 eV
energy without entropy = -415.39571110 energy(sigma->0) = -415.39659158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6289
total energy-change (2. order) :-0.2320976E-03 (-0.4853955E-06)
number of electron 674.0000010 magnetization -0.0001657
augmentation part 200.1652165 magnetization 0.0029976
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.011862 electrons x Angstroem
Tr[quadrupol] -14449.705650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.983600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10933E-02 rms(broyden)= 0.10928E-02
rms(prec ) = 0.12947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
16.4498 11.2239 3.2691 2.6993 2.0106 2.0106 2.1906 2.1906 1.5515 1.0397
1.0397 1.0294 1.0294 0.6712 0.6712 0.6849 0.6849 0.6045 0.5335 0.4472
0.4472 0.3884 0.3884 0.3496 0.1653 0.1672 0.1714 0.1754 0.1772 0.2013
0.3266 0.3195 0.3041 0.2956 0.2765 0.2697 0.2371 0.2521 0.2499 0.2448
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63588799
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404193.36673304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15739724
PAW double counting = 61238.50364526 -59616.78742382
entropy T*S EENTRO = -0.00131444
eigenvalues EBANDS = -2563.88653849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39726391 eV
energy without entropy = -415.39594947 energy(sigma->0) = -415.39682577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6169
total energy-change (2. order) :-0.2654559E-03 (-0.4383075E-06)
number of electron 674.0000010 magnetization 0.0010612
augmentation part 200.1650850 magnetization 0.0022119
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.010678 electrons x Angstroem
Tr[quadrupol] -14449.719196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.853558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54752E-03 rms(broyden)= 0.54650E-03
rms(prec ) = 0.65322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
16.4755 11.3201 3.3958 2.7545 1.9902 1.9902 2.4092 1.9101 1.9101 1.0538
1.0538 1.0935 1.0935 0.6719 0.6719 0.6757 0.6757 0.6739 0.5980 0.5277
0.4509 0.3914 0.3858 0.3858 0.1649 0.1681 0.1712 0.1753 0.1772 0.2014
0.3362 0.3219 0.3050 0.2992 0.2910 0.2756 0.2699 0.2372 0.2519 0.2498
0.2441 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50584686
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404193.79366260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15803684
PAW double counting = 61238.49925270 -59616.78230542
entropy T*S EENTRO = -0.00131397
eigenvalues EBANDS = -2563.33119915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39752937 eV
energy without entropy = -415.39621539 energy(sigma->0) = -415.39709138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5355
total energy-change (2. order) :-0.2147665E-03 (-0.3956253E-06)
number of electron 674.0000010 magnetization -0.0016655
augmentation part 200.1650971 magnetization -0.0011623
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.009612 electrons x Angstroem
Tr[quadrupol] -14449.732114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.739662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38867E-03 rms(broyden)= 0.38725E-03
rms(prec ) = 0.45361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
16.4958 11.3566 3.5449 2.7771 1.9809 1.9809 2.4383 2.0637 2.0637 1.0721
1.0721 1.0919 1.0919 0.8928 0.6711 0.6711 0.7054 0.7054 0.5976 0.5522
0.4537 0.4537 0.3884 0.3803 0.3592 0.1629 0.1672 0.1704 0.1755 0.1771
0.3356 0.2014 0.3177 0.3047 0.2935 0.2809 0.2697 0.2757 0.2526 0.2499
0.2375 0.2436 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39195213
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404194.19514355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15852833
PAW double counting = 61238.49864899 -59616.78155679
entropy T*S EENTRO = -0.00131645
eigenvalues EBANDS = -2562.81667219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39774413 eV
energy without entropy = -415.39642769 energy(sigma->0) = -415.39730532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4890
total energy-change (2. order) :-0.2284211E-03 (-0.3411131E-06)
number of electron 674.0000010 magnetization -0.0010336
augmentation part 200.1650828 magnetization -0.0002752
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.008565 electrons x Angstroem
Tr[quadrupol] -14449.744974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.633587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29440E-03 rms(broyden)= 0.29255E-03
rms(prec ) = 0.33090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
16.5918 11.4628 3.6513 2.0007 2.0007 2.7678 2.4821 2.4821 1.9438 1.0583
1.0583 1.1316 1.1316 1.0947 0.6800 0.6800 0.6876 0.6876 0.6230 0.5995
0.5051 0.4334 0.4334 0.3843 0.3843 0.1627 0.1671 0.1704 0.1755 0.1771
0.2013 0.3443 0.3353 0.3177 0.3044 0.2936 0.2794 0.2749 0.2697 0.2375
0.2526 0.2499 0.2437 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28587781
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404194.58173691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15895925
PAW double counting = 61238.50791179 -59616.79101609
entropy T*S EENTRO = -0.00131451
eigenvalues EBANDS = -2562.32446929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39797256 eV
energy without entropy = -415.39665805 energy(sigma->0) = -415.39753439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3847
total energy-change (2. order) :-0.1387616E-03 (-0.1369018E-06)
number of electron 674.0000010 magnetization 0.0000089
augmentation part 200.1650234 magnetization 0.0005528
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.008018 electrons x Angstroem
Tr[quadrupol] -14449.751240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.593093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23872E-03 rms(broyden)= 0.23644E-03
rms(prec ) = 0.28343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
12.7139 6.5132 3.7895 2.7186 2.4933 1.7405 1.7405 2.0014 2.0014 1.3277
0.9737 0.9737 1.0071 0.7486 0.7486 0.7495 0.6542 0.5497 0.5497 0.5112
0.4040 0.3857 0.3635 0.3635 0.1643 0.1676 0.1696 0.1780 0.1754 0.3374
0.3197 0.3087 0.2954 0.2518 0.2381 0.2427 0.2427 0.2789 0.2710 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24538330
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404194.77056105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15922571
PAW double counting = 61238.55088673 -59616.83426795
entropy T*S EENTRO = -0.00131500
eigenvalues EBANDS = -2562.09527845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39811132 eV
energy without entropy = -415.39679632 energy(sigma->0) = -415.39767299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4694
total energy-change (2. order) :-0.9057730E-04 (-0.1611962E-06)
number of electron 674.0000010 magnetization 0.0007077
augmentation part 200.1650155 magnetization 0.0009737
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.009389 electrons x Angstroem
Tr[quadrupol] -14449.738703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.302316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14456E-02 rms(broyden)= 0.14451E-02
rms(prec ) = 0.21289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
12.7403 6.5894 3.8110 2.8415 1.7306 1.7306 2.5062 2.4435 2.1167 1.4223
0.9979 0.9979 1.0437 0.7237 0.7237 0.7200 0.7200 0.6635 0.0204 0.5679
0.4848 0.4492 0.4251 0.3842 0.1660 0.1696 0.1775 0.1757 0.3640 0.3452
0.3420 0.3196 0.3034 0.2945 0.2517 0.2378 0.2414 0.2432 0.2689 0.2794
0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95460580
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404194.94057159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15946434
PAW double counting = 61238.56965785 -59616.85335639
entropy T*S EENTRO = -0.00130690
eigenvalues EBANDS = -2561.63451040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39820189 eV
energy without entropy = -415.39689499 energy(sigma->0) = -415.39776626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2790
total energy-change (2. order) :-0.6799964E-06 (-0.2295422E-07)
number of electron 674.0000010 magnetization 0.0007077
augmentation part 200.1650155 magnetization 0.0009737
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.010054 electrons x Angstroem
Tr[quadrupol] -14449.728252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.113752 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76604161
Ewald energy TEWEN = 354309.39718208
-Hartree energ DENC = -404194.93329414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15946154
PAW double counting = 61238.57906014 -59616.86275064
entropy T*S EENTRO = -0.00130644
eigenvalues EBANDS = -2561.45323004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39820257 eV
energy without entropy = -415.39689614 energy(sigma->0) = -415.39776709
--------------------------------------------------------------------------------------------------------
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 -73.9080 2 -73.8968 3 -73.9086 4 -73.8997 5 -73.9054
6 -73.8959 7 -73.9024 8 -73.9015 9 -73.9084 10 -73.9010
11 -73.9079 12 -73.9029 13 -73.9041 14 -73.9073 15 -73.9054
16 -73.9015 17 -74.4308 18 -74.4280 19 -74.4207 20 -74.4240
21 -74.4176 22 -74.4245 23 -74.4164 24 -74.4281 25 -74.4239
26 -74.4216 27 -74.4229 28 -74.4267 29 -74.4284 30 -74.4336
31 -74.4209 32 -74.4324 33 -74.4450 34 -74.4283 35 -74.4573
36 -74.4380 37 -74.4211 38 -74.4256 39 -74.4261 40 -74.4394
41 -74.4158 42 -74.4169 43 -74.4171 44 -74.4139 45 -74.4137
46 -74.4272 47 -74.4654 48 -74.4162 49 -73.9302 50 -73.9055
51 -73.9418 52 -73.8942 53 -73.9736 54 -73.9027 55 -73.9200
56 -73.9309 57 -73.9132 58 -73.9106 59 -73.9308 60 -73.8917
61 -73.9339 62 -73.9060 63 -73.9177 64 -73.9349 65 -38.5556
66 -40.2746 67 -39.8189 68 -40.3733 69 -77.2457 70 -76.5278
71 -76.0015 72 -75.9297 73 -94.8987
E-fermi : -0.2579 XC(G=0): -5.1407 alpha+bet : -5.3836
Fermi energy: -0.2578872143
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9429 1.00000
2 -21.0843 1.00000
3 -20.6908 1.00000
4 -19.9490 1.00000
5 -11.1222 1.00000
6 -9.8601 1.00000
7 -9.2628 1.00000
8 -8.8196 1.00000
9 -8.4954 1.00000
10 -8.0280 1.00000
11 -8.0225 1.00000
12 -8.0216 1.00000
13 -8.0142 1.00000
14 -8.0120 1.00000
15 -8.0101 1.00000
16 -7.4014 1.00000
17 -7.3336 1.00000
18 -7.0962 1.00000
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20 -7.0878 1.00000
21 -6.9987 1.00000
22 -6.9532 1.00000
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25 -6.9380 1.00000
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27 -6.9273 1.00000
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35 -6.3316 1.00000
36 -6.2284 1.00000
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40 -6.1799 1.00000
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55 -6.0190 1.00000
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60 -5.8928 1.00000
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62 -5.8197 1.00000
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65 -5.8079 1.00000
66 -5.7645 1.00000
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70 -5.6910 1.00000
71 -5.6869 1.00000
72 -5.6790 1.00000
73 -5.4055 1.00000
74 -5.3485 1.00000
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80 -5.2529 1.00000
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83 -5.2008 1.00000
84 -5.1840 1.00000
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86 -5.1751 1.00000
87 -5.1695 1.00000
88 -5.1572 1.00000
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90 -5.1439 1.00000
91 -5.1406 1.00000
92 -5.1387 1.00000
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282 -1.4732 1.00000
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286 -1.4392 1.00000
287 -1.4133 1.00000
288 -1.3235 1.00000
289 -1.3209 1.00000
290 -1.3146 1.00000
291 -1.3134 1.00000
292 -1.3101 1.00000
293 -1.3053 1.00000
294 -1.2859 1.00000
295 -1.2031 1.00000
296 -1.2009 1.00000
297 -1.1964 1.00000
298 -1.0262 1.00000
299 -1.0167 1.00000
300 -0.9845 1.00000
301 -0.7975 1.00000
302 -0.7957 1.00000
303 -0.7926 1.00000
304 -0.7909 1.00000
305 -0.7875 1.00000
306 -0.7853 1.00000
307 -0.7275 1.00000
308 -0.7250 1.00000
309 -0.6402 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.79803
E6 (eV) : -19.9967
E8 (eV) : -17.8013
% 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 389826.82823389138.72959************ -349.05029 -96.92075 52.33253
Hartree400044.85195399477.60691************ -256.80520 -110.68934 67.34219
E(xc) -2990.24220 -2990.55115 -3009.03436 -0.35621 -0.03708 -0.02711
Local ************************807808.61394 594.90212 210.07754 -122.63697
n-local 308.74769 307.48111 242.17773 0.56218 2.62386 -0.74739
augment 3335.89570 3336.45807 3450.89833 0.13910 -1.33000 -0.16684
Kinetic 9857.40455 9853.75281 10164.72931 10.39858 -6.50663 3.75197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71477 -39.55737 -26.69989 -0.04794 0.00905 -0.00561
-------------------------------------------------------------------------------------
Total -68.18306 -68.27563 -0.05440 -0.25765 -2.77336 -0.15724
in kB -35.32271 -35.37067 -0.02818 -0.13348 -1.43676 -0.08146
external pressure = -23.57 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
-----------------------------------------------------------------------------------------------
-.473E+00 0.490E+00 0.287E+04 0.460E+00 -.473E+00 -.287E+04 0.593E-02 -.190E-01 -.100E+01 0.737E-03 -.110E-03 0.345E-01
-.192E+00 -.350E+00 0.288E+04 0.176E+00 0.362E+00 -.287E+04 0.166E-01 -.786E-02 -.981E+00 0.598E-03 0.324E-04 0.343E-01
-.967E-01 -.297E+00 0.287E+04 0.115E+00 0.305E+00 -.287E+04 -.152E-01 0.382E-03 -.100E+01 0.660E-03 0.435E-03 0.338E-01
0.116E+01 -.706E+00 0.287E+04 -.114E+01 0.739E+00 -.287E+04 -.222E-01 -.344E-01 -.100E+01 -.379E-03 0.397E-03 0.350E-01
0.701E+00 0.365E+00 0.287E+04 -.707E+00 -.395E+00 -.287E+04 0.494E-02 0.358E-01 -.101E+01 -.434E-03 0.801E-04 0.354E-01
0.188E-01 0.497E+00 0.287E+04 -.174E-01 -.492E+00 -.287E+04 0.612E-02 -.901E-02 -.106E+01 -.434E-03 0.220E-03 0.353E-01
-.509E+00 0.107E+01 0.287E+04 0.524E+00 -.107E+01 -.287E+04 -.181E-01 0.573E-02 -.104E+01 0.961E-03 -.592E-03 0.339E-01
0.682E+00 0.702E-01 0.287E+04 -.698E+00 -.710E-01 -.287E+04 0.256E-01 0.319E-02 -.102E+01 -.507E-03 0.226E-03 0.352E-01
0.731E-01 -.794E+00 0.287E+04 -.553E-01 0.822E+00 -.287E+04 -.161E-01 -.284E-01 -.102E+01 -.861E-03 0.619E-03 0.358E-01
0.137E+00 -.533E+00 0.287E+04 -.156E+00 0.549E+00 -.287E+04 0.152E-01 -.125E-01 -.102E+01 -.838E-03 0.565E-03 0.355E-01
-.107E+01 -.455E+00 0.287E+04 0.105E+01 0.459E+00 -.287E+04 0.182E-01 0.619E-03 -.101E+01 0.642E-03 0.131E-03 0.355E-01
0.375E+00 -.107E+01 0.287E+04 -.375E+00 0.109E+01 -.287E+04 0.527E-02 -.133E-01 -.101E+01 -.556E-03 0.115E-02 0.347E-01
-.670E+00 0.581E+00 0.287E+04 0.695E+00 -.589E+00 -.287E+04 -.280E-01 0.124E-01 -.105E+01 0.366E-03 -.989E-03 0.350E-01
-.578E+00 0.785E+00 0.287E+04 0.587E+00 -.778E+00 -.287E+04 -.517E-02 -.632E-02 -.102E+01 0.770E-03 -.936E-03 0.340E-01
-.169E+00 0.639E+00 0.287E+04 0.177E+00 -.647E+00 -.287E+04 -.160E-01 0.378E-02 -.986E+00 0.579E-03 -.105E-02 0.351E-01
0.524E+00 0.230E+00 0.287E+04 -.546E+00 -.236E+00 -.287E+04 0.228E-01 0.463E-02 -.985E+00 -.131E-02 -.181E-03 0.349E-01
0.812E+00 -.214E+01 0.107E+04 -.826E+00 0.214E+01 -.107E+04 0.145E-01 0.375E-02 -.400E+00 0.142E-02 0.478E-03 0.118E+00
-.115E+01 0.887E+00 0.107E+04 0.115E+01 -.873E+00 -.107E+04 -.270E-01 -.226E-01 -.405E+00 0.227E-02 -.494E-03 0.117E+00
-.286E+01 -.221E+01 0.107E+04 0.285E+01 0.224E+01 -.107E+04 0.122E-01 -.400E-01 -.424E+00 0.116E-02 0.110E-02 0.117E+00
0.566E+01 0.119E+01 0.107E+04 -.563E+01 -.118E+01 -.107E+04 -.430E-01 -.156E-01 -.408E+00 -.917E-03 0.268E-03 0.119E+00
-.807E+00 0.135E+01 0.106E+04 0.772E+00 -.134E+01 -.106E+04 0.474E-01 -.776E-02 -.383E+00 0.133E-02 0.163E-03 0.118E+00
0.348E+01 0.522E+01 0.106E+04 -.345E+01 -.521E+01 -.106E+04 -.266E-01 -.254E-01 -.417E+00 -.831E-03 -.320E-03 0.119E+00
0.815E+00 -.162E+01 0.107E+04 -.801E+00 0.165E+01 -.107E+04 -.147E-01 -.434E-01 -.357E+00 -.600E-03 0.100E-02 0.118E+00
0.267E+01 0.296E+01 0.106E+04 -.256E+01 -.293E+01 -.106E+04 -.127E+00 -.548E-01 -.487E+00 0.185E-03 0.140E-03 0.118E+00
-.550E+01 0.140E+01 0.107E+04 0.547E+01 -.133E+01 -.107E+04 0.578E-01 -.908E-01 -.429E+00 0.411E-03 -.499E-03 0.117E+00
-.118E+01 -.655E+01 0.107E+04 0.120E+01 0.654E+01 -.107E+04 -.944E-02 0.122E-01 -.408E+00 -.142E-02 0.181E-02 0.118E+00
0.101E+01 0.105E+01 0.107E+04 -.101E+01 -.106E+01 -.107E+04 0.215E-01 0.203E-02 -.409E+00 -.178E-02 0.194E-03 0.119E+00
0.313E+01 -.646E+01 0.107E+04 -.313E+01 0.643E+01 -.107E+04 -.579E-02 0.526E-01 -.408E+00 -.115E-02 0.119E-02 0.119E+00
-.353E+01 0.383E+01 0.107E+04 0.351E+01 -.380E+01 -.107E+04 0.101E-01 -.231E-01 -.416E+00 0.699E-03 -.169E-02 0.117E+00
-.340E+00 0.122E-01 0.106E+04 0.324E+00 -.551E-02 -.106E+04 0.133E-01 0.263E-02 -.436E+00 -.902E-04 -.766E-03 0.118E+00
-.236E+01 0.633E+01 0.107E+04 0.229E+01 -.632E+01 -.107E+04 0.105E+00 -.199E-01 -.409E+00 -.622E-04 -.239E-02 0.118E+00
0.298E+00 -.437E+01 0.106E+04 -.270E+00 0.428E+01 -.106E+04 -.289E-01 0.109E+00 -.491E+00 -.638E-03 -.138E-03 0.118E+00
0.110E+02 0.211E+02 -.747E+03 -.109E+02 -.210E+02 0.747E+03 -.514E-01 -.671E-01 0.195E+00 -.140E-02 -.511E-03 0.119E+00
0.181E+02 -.590E+01 -.739E+03 -.181E+02 0.589E+01 0.739E+03 -.981E-02 -.166E-02 0.265E+00 -.107E-02 0.116E-02 0.120E+00
0.138E+02 0.121E+02 -.773E+03 -.138E+02 -.120E+02 0.773E+03 -.827E-01 -.462E-01 0.225E+00 0.146E-03 0.479E-03 0.118E+00
0.366E+01 -.322E+01 -.763E+03 -.373E+01 0.319E+01 0.763E+03 0.432E-01 0.290E-01 0.371E+00 0.209E-02 0.634E-03 0.118E+00
0.200E+01 0.157E+02 -.772E+03 -.194E+01 -.157E+02 0.771E+03 -.686E-01 -.179E-01 0.389E+00 -.162E-03 -.144E-02 0.118E+00
-.418E+01 -.605E+01 -.775E+03 0.416E+01 0.605E+01 0.774E+03 0.208E-01 0.942E-03 0.410E+00 0.198E-02 0.903E-03 0.119E+00
0.400E+01 0.714E+01 -.773E+03 -.400E+01 -.719E+01 0.772E+03 -.252E-02 0.441E-01 0.403E+00 0.141E-03 0.516E-03 0.118E+00
0.775E+01 -.793E+01 -.767E+03 -.774E+01 0.799E+01 0.767E+03 -.198E-01 -.476E-01 0.387E+00 0.511E-03 -.406E-03 0.119E+00
-.185E+02 -.787E+01 -.755E+03 0.185E+02 0.780E+01 0.754E+03 0.478E-01 0.601E-01 0.341E+00 0.149E-02 0.775E-03 0.118E+00
-.130E+02 0.176E+02 -.742E+03 0.130E+02 -.176E+02 0.742E+03 -.299E-01 -.211E-01 0.458E+00 -.836E-03 -.166E-02 0.118E+00
-.409E+01 -.107E+02 -.728E+03 0.414E+01 0.107E+02 0.728E+03 -.314E-01 0.326E-01 0.137E+00 -.253E-02 0.135E-02 0.120E+00
-.106E+02 0.724E+01 -.768E+03 0.105E+02 -.727E+01 0.768E+03 0.464E-01 0.105E-01 0.429E+00 0.210E-02 -.848E-03 0.117E+00
-.768E+01 -.187E+02 -.760E+03 0.767E+01 0.187E+02 0.759E+03 0.783E-02 0.871E-02 0.439E+00 -.125E-02 0.157E-02 0.119E+00
-.186E+01 -.228E+01 -.774E+03 0.182E+01 0.230E+01 0.774E+03 0.528E-01 -.194E-01 0.418E+00 -.242E-03 -.281E-03 0.118E+00
0.426E+01 -.237E+02 -.763E+03 -.425E+01 0.236E+02 0.763E+03 -.619E-02 0.103E+00 0.232E+00 -.124E-02 0.462E-04 0.119E+00
-.440E+01 0.614E+01 -.774E+03 0.438E+01 -.609E+01 0.774E+03 0.301E-01 -.559E-01 0.396E+00 0.262E-03 -.224E-02 0.118E+00
0.171E+02 0.660E+02 -.241E+04 -.170E+02 -.668E+02 0.241E+04 -.133E+00 0.784E+00 0.188E+01 -.193E-02 0.264E-03 0.373E-01
0.304E+02 0.694E+02 -.259E+04 -.303E+02 -.696E+02 0.259E+04 -.417E-01 0.151E+00 0.106E+01 -.240E-03 -.548E-03 0.362E-01
0.813E+02 0.629E+02 -.250E+04 -.820E+02 -.639E+02 0.250E+04 0.591E+00 0.988E+00 0.258E+01 -.387E-03 0.120E-02 0.366E-01
-.159E+02 0.814E+02 -.259E+04 0.159E+02 -.814E+02 0.259E+04 -.498E-01 -.947E-01 0.713E+00 -.280E-03 -.210E-02 0.353E-01
0.295E+02 -.939E+02 -.245E+04 -.290E+02 0.950E+02 0.245E+04 -.520E+00 -.105E+01 0.215E+01 -.167E-02 0.129E-02 0.377E-01
0.115E+02 -.253E+02 -.262E+04 -.115E+02 0.254E+02 0.262E+04 0.946E-01 -.111E+00 0.925E+00 0.124E-03 -.165E-02 0.360E-01
0.546E+02 -.326E+02 -.257E+04 -.550E+02 0.328E+02 0.257E+04 0.396E+00 -.232E+00 0.121E+01 0.843E-03 0.988E-03 0.373E-01
0.824E+01 0.854E+01 -.263E+04 -.825E+01 -.849E+01 0.263E+04 0.513E-02 -.350E-01 0.103E+01 0.977E-03 -.946E-03 0.362E-01
0.149E+02 0.201E+02 -.263E+04 -.150E+02 -.203E+02 0.263E+04 0.508E-01 0.158E+00 0.106E+01 -.279E-03 -.980E-04 0.361E-01
-.677E+00 0.144E+02 -.262E+04 0.506E+00 -.144E+02 0.261E+04 0.154E+00 0.153E-01 0.107E+01 0.154E-02 0.482E-03 0.361E-01
-.300E+02 0.223E+02 -.262E+04 0.300E+02 -.223E+02 0.262E+04 0.258E-01 0.102E-01 0.102E+01 0.826E-03 -.176E-02 0.366E-01
-.956E+02 0.261E+02 -.253E+04 0.957E+02 -.262E+02 0.253E+04 -.312E-01 0.152E+00 0.534E+00 0.787E-03 -.291E-03 0.361E-01
-.152E+02 -.272E+02 -.263E+04 0.152E+02 0.272E+02 0.263E+04 0.152E-01 0.704E-01 0.980E+00 0.373E-03 0.418E-03 0.366E-01
-.523E+02 -.968E+02 -.249E+04 0.528E+02 0.971E+02 0.249E+04 -.399E+00 -.158E+00 0.110E+00 -.120E-02 0.156E-02 0.375E-01
-.464E+01 -.591E+02 -.262E+04 0.475E+01 0.592E+02 0.261E+04 -.116E+00 -.378E-01 0.957E+00 -.147E-02 -.178E-03 0.363E-01
-.414E+02 -.327E+02 -.261E+04 0.413E+02 0.327E+02 0.261E+04 0.102E+00 0.599E-01 0.946E+00 0.206E-02 0.130E-02 0.368E-01
-.297E+02 0.518E+02 -.261E+03 0.294E+02 -.511E+02 0.262E+03 -.548E+00 0.122E+01 0.828E+00 -.552E-04 0.853E-04 -.306E-02
-.590E+02 -.713E+02 -.278E+03 0.630E+02 0.759E+02 0.275E+03 -.422E+01 -.503E+01 0.254E+01 -.124E-03 0.625E-04 -.288E-02
-.304E+02 0.348E+02 -.318E+03 0.372E+02 -.383E+02 0.321E+03 -.684E+01 0.353E+01 -.261E+01 -.352E-03 0.242E-03 -.327E-02
0.170E+02 -.950E+02 -.330E+03 -.169E+02 0.104E+03 0.333E+03 -.266E+00 -.816E+01 -.234E+01 -.216E-04 -.335E-03 -.335E-02
-.155E+02 -.566E+02 -.168E+04 -.890E+01 0.426E+02 0.168E+04 0.255E+02 0.139E+02 -.318E+01 -.657E-03 0.349E-03 -.185E-01
0.179E+03 -.113E+01 -.184E+04 -.213E+03 -.212E+02 0.182E+04 0.336E+02 0.219E+02 0.176E+02 0.475E-05 0.573E-03 -.194E-01
-.211E+03 0.261E+03 -.166E+04 0.233E+03 -.295E+03 0.166E+04 -.213E+02 0.341E+02 0.974E+00 -.528E-03 0.896E-03 -.197E-01
0.256E+03 0.102E+02 -.167E+04 -.302E+03 -.151E+02 0.168E+04 0.471E+02 0.510E+01 -.778E+01 0.425E-03 0.372E-03 -.204E-01
-.168E+03 -.197E+03 -.173E+04 0.170E+03 0.205E+03 0.173E+04 -.380E+01 -.968E+01 -.838E+01 -.376E-03 -.654E-04 -.199E-01
-----------------------------------------------------------------------------------------------
-.694E+02 -.573E+02 -.331E+01 0.171E-12 -.171E-12 0.105E-10 0.694E+02 0.573E+02 -.149E+01 -.164E-02 0.221E-02 0.481E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00401 6.36661 0.02669 -0.006428 -0.001277 0.014125
9.61872 8.76583 0.02193 0.000925 0.003708 0.004818
8.23382 6.36613 0.02979 0.004124 0.008001 0.012398
6.84748 8.76683 0.02666 -0.003795 -0.001440 0.024093
12.39088 3.96415 0.02941 -0.000937 0.005932 0.018220
11.00521 1.56461 0.02892 0.007107 -0.004422 0.039880
9.61931 3.96557 0.02626 -0.001928 0.005730 0.023632
2.68880 1.56586 0.02632 0.009378 0.002578 0.012057
15.16271 8.76657 0.03190 0.000818 -0.000623 0.026576
13.77530 6.36601 0.02817 -0.004223 0.004059 0.006300
12.38957 8.76595 0.02722 0.000144 0.004075 0.011954
5.46158 6.36564 0.02960 0.004923 0.004798 0.011013
8.23319 1.56397 0.02790 -0.002306 0.003955 0.025894
6.84751 3.96510 0.03041 0.004476 0.000024 0.015680
5.46107 1.56469 0.02943 -0.007564 -0.004853 0.010510
4.07515 3.96468 0.02854 0.000127 -0.000755 0.012877
12.38951 7.16298 2.32428 0.002133 0.002177 -0.031026
11.00480 4.76308 2.32463 -0.017511 -0.008756 -0.009689
9.61888 7.16517 2.32750 0.002540 -0.008167 -0.040562
13.77962 4.76275 2.32772 -0.021483 -0.003698 -0.059015
11.00332 9.56374 2.32483 0.013865 0.000461 -0.027615
4.07787 2.36606 2.32979 0.011034 -0.013383 -0.028975
8.23496 9.56584 2.31930 -0.001883 -0.009161 -0.018587
12.39778 2.36630 2.33200 -0.016672 -0.019636 -0.039605
8.23036 4.76546 2.32808 0.025713 -0.025172 -0.021395
6.84653 7.16155 2.32894 0.011381 0.002925 -0.047117
5.46029 4.76311 2.32961 0.013203 -0.013292 -0.081101
15.16324 7.15919 2.32776 -0.009712 0.019428 -0.057497
9.61995 2.36326 2.32541 -0.003574 -0.000660 -0.000719
13.77572 9.56441 2.32769 -0.002864 0.008345 -0.017569
6.84289 2.36466 2.32832 0.032059 -0.015017 -0.020015
16.54951 9.55841 2.33191 -0.001936 0.015760 -0.020569
5.46528 3.15990 4.58994 0.002587 -0.021385 -0.054794
4.07372 5.55885 4.57411 -0.005951 -0.007310 -0.066292
2.69512 3.15855 4.59313 -0.039858 -0.018105 -0.061318
12.38517 5.55503 4.57671 -0.015263 -0.002317 -0.039859
6.85221 0.76116 4.58618 -0.009405 0.000841 -0.006614
11.00414 7.95796 4.58044 0.006120 0.002061 -0.019738
4.07577 0.75580 4.57929 0.002068 0.001914 -0.011863
13.77651 7.96392 4.57674 -0.002355 0.011135 -0.032603
9.61756 5.55172 4.58847 0.010028 -0.007920 -0.033936
8.23780 3.15487 4.58425 0.030550 -0.022819 0.001038
6.85219 5.55416 4.58457 0.016902 0.012871 -0.102920
11.00259 3.15755 4.58559 0.002712 -0.017139 -0.024906
8.23270 7.96091 4.57813 0.004251 0.013297 -0.038423
1.30093 0.75902 4.57892 0.011260 -0.003368 -0.008137
5.46232 7.95574 4.58918 -0.001165 0.039411 -0.054508
9.61644 0.76098 4.58712 0.011964 -0.001888 -0.007079
6.86141 3.93064 6.86743 -0.076479 0.042560 -0.182273
5.45980 1.54085 6.87282 -0.003704 -0.013704 0.070314
4.06009 3.94849 6.85977 -0.021962 -0.021444 -0.035985
8.23616 1.55228 6.91104 0.002332 -0.044617 -0.058719
5.46958 6.36405 6.83958 -0.013400 0.002873 -0.043448
15.15604 8.75979 6.87795 0.001730 0.004218 0.059976
13.75400 6.36398 6.84372 -0.002924 0.009207 0.013831
12.38727 8.75546 6.87290 -0.004458 0.015482 0.055378
2.68554 1.54181 6.87374 -0.002052 0.008517 0.049634
12.37926 3.94990 6.87514 -0.015561 0.007656 0.054771
11.00372 1.54947 6.87454 -0.005298 0.005878 0.070005
9.61999 3.94273 6.90953 0.091102 -0.003833 -0.122260
9.61827 8.74795 6.87475 0.015709 0.037295 0.044467
8.24800 6.36150 6.87759 0.055425 0.132669 -0.208088
6.85357 8.75628 6.87533 -0.006512 0.022593 0.063178
10.99937 6.34853 6.87664 -0.001064 -0.002960 0.059295
8.27827 3.58818 9.43350 -0.779850 1.797327 1.647482
8.19131 5.51874 8.97940 -0.199505 -0.365521 -0.386712
5.55454 4.75267 9.46180 -0.042570 0.065460 0.091223
4.77083 6.08381 9.41261 -0.148184 0.432340 0.233783
7.58438 4.80487 9.35400 1.050145 -0.028887 -0.537048
4.71723 5.15619 9.14213 -0.038471 -0.418060 0.155309
8.51484 3.44993 10.87804 0.399302 -0.224383 0.083593
6.33869 4.58036 11.49883 1.292339 0.261489 0.682414
7.79686 4.74959 11.28524 -1.611666 -1.663077 -1.047138
-----------------------------------------------------------------------------------
total drift: -0.000273 -0.000064 0.011516
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.1962295551 eV
energy without entropy= -453.1949231156 energy(sigma->0) = -453.19579408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
3 0.375 0.214 7.202 7.791
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 0.214 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 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.835
19 0.365 0.273 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 7.836
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 0.366 0.273 7.196 7.834
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.195 7.836
34 0.367 0.276 7.200 7.842
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 0.272 7.199 7.837
42 0.365 0.273 7.198 7.836
43 0.366 0.275 7.200 7.841
44 0.366 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 7.799
54 0.375 0.215 7.205 7.794
55 0.376 0.215 7.211 7.801
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 0.216 7.200 7.793
60 0.376 0.216 7.210 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 0.742 0.351 0.163 1.256
66 1.136 0.632 0.329 2.096
67 1.156 0.648 0.351 2.155
68 1.185 0.645 0.360 2.191
69 0.154 0.623 0.000 0.778
70 0.147 0.640 0.000 0.788
71 0.153 0.624 0.000 0.777
72 0.154 0.622 0.000 0.777
73 0.525 0.674 0.092 1.291
--------------------------------------------------
tot 29.04 21.08 462.17 512.28
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): 5316.132
User time (sec): 4253.807
System time (sec): 1062.326
Elapsed time (sec): 5318.648
Maximum memory used (kb): 213792.
Average memory used (kb): N/A
Minor page faults: 150106
Major page faults: 0
Voluntary context switches: 3019