./iterations/neb0_image03_iter26_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 11:29:52
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 17 2.77 29 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 33 2.77 20 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 35 2.77 22 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 31 2.78 32 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 22 2.77 34 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- 30 2.76 48 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 34 2.77
55 2.78 36 2.78 56 2.80 54 2.80
41 0.578 0.578 0.158- 43 2.77 42 2.77 25 2.77 44 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 27 2.77 41 2.77 33 2.77 53 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 29 2.77 24 2.77 41 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 2.80 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 51 2.80 43 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 2.78 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 2.80
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 0.373 0.325- 69 1.41 71 1.48 66 1.99
66 0.451 0.574 0.309- 69 1.00 65 1.99 62 2.27
67 0.253 0.495 0.326- 70 0.98 68 1.54
68 0.114 0.634 0.324- 70 0.97 67 1.54 53 2.68
69 0.434 0.501 0.322- 66 1.00 65 1.41
70 0.157 0.537 0.315- 68 0.97 67 0.98
71 0.590 0.360 0.374- 65 1.48
72 0.332 0.478 0.396-
73 0.456 0.494 0.389-
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)
0.660988450 0.663080580 0.000927890
0.411097080 0.912962450 0.000766930
0.411148830 0.663030760 0.001032590
0.161088810 0.913065730 0.000926610
0.911182010 0.412868180 0.001019370
0.911156320 0.162954800 0.001002780
0.661124890 0.413012760 0.000913300
0.160983140 0.163081400 0.000914940
0.911107010 0.913038140 0.001104410
0.910979620 0.663020740 0.000978430
0.661014340 0.912974560 0.000946100
0.161125520 0.662982530 0.001026350
0.661164910 0.162888560 0.000968930
0.411142370 0.412966070 0.001053420
0.411092510 0.162963360 0.001020620
0.161105870 0.412923870 0.000990310
0.744483560 0.746028800 0.080001110
0.744558290 0.496080310 0.080012730
0.494467230 0.746252250 0.080110820
0.994852210 0.496048880 0.080119200
0.494431740 0.996069150 0.080019900
0.244595370 0.246427430 0.080188460
0.244625920 0.996281120 0.079833290
0.995002950 0.246450640 0.080263550
0.494195690 0.496321910 0.080130280
0.244593560 0.745882300 0.080158880
0.244458370 0.496084310 0.080184160
0.994854670 0.745637050 0.080119880
0.744616790 0.246138690 0.080039310
0.744460190 0.996135810 0.080115890
0.494072790 0.246282790 0.080139370
0.994947230 0.995521890 0.080259000
0.328387980 0.329106370 0.157979650
0.077970510 0.578952760 0.157447030
0.078610660 0.328970740 0.158087400
0.827830530 0.578561220 0.157525000
0.578407590 0.079272150 0.157843750
0.578127990 0.828822810 0.157652400
0.328260650 0.078719340 0.157612790
0.827880340 0.829433670 0.157524930
0.578368020 0.578217660 0.157921750
0.578726440 0.328589090 0.157775640
0.328791710 0.578478140 0.157798560
0.827973180 0.328856850 0.157824820
0.327996380 0.829132230 0.157572160
0.077816020 0.079052170 0.157598640
0.078386520 0.828589320 0.157951480
0.827751140 0.079255880 0.157876810
0.414199020 0.409394860 0.236388150
0.412228090 0.160466490 0.236562450
0.160604940 0.411215370 0.236138540
0.662041980 0.161663470 0.237862640
0.161912300 0.662833070 0.235449370
0.910860730 0.912332670 0.236736700
0.909166850 0.662802470 0.235576430
0.661355610 0.911869750 0.236569330
0.161939370 0.160573970 0.236593910
0.910882200 0.411381280 0.236642910
0.911817060 0.161375350 0.236627090
0.662377010 0.410650530 0.237809630
0.411990160 0.911102180 0.236632370
0.412676000 0.662527790 0.236739670
0.162183160 0.911969440 0.236649250
0.661513940 0.661208550 0.236698050
0.559901970 0.373100550 0.324587320
0.451180830 0.574488850 0.309068230
0.253437150 0.495012830 0.325654680
0.113598540 0.633612040 0.323985780
0.433727770 0.501020620 0.322212160
0.157058610 0.536837320 0.314665760
0.589522080 0.359573660 0.374492900
0.332278590 0.478263350 0.395637150
0.455706340 0.493574740 0.388519320
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)
0.66098845 0.66308058 0.00092789
0.41109708 0.91296245 0.00076693
0.41114883 0.66303076 0.00103259
0.16108881 0.91306573 0.00092661
0.91118201 0.41286818 0.00101937
0.91115632 0.16295480 0.00100278
0.66112489 0.41301276 0.00091330
0.16098314 0.16308140 0.00091494
0.91110701 0.91303814 0.00110441
0.91097962 0.66302074 0.00097843
0.66101434 0.91297456 0.00094610
0.16112552 0.66298253 0.00102635
0.66116491 0.16288856 0.00096893
0.41114237 0.41296607 0.00105342
0.41109251 0.16296336 0.00102062
0.16110587 0.41292387 0.00099031
0.74448356 0.74602880 0.08000111
0.74455829 0.49608031 0.08001273
0.49446723 0.74625225 0.08011082
0.99485221 0.49604888 0.08011920
0.49443174 0.99606915 0.08001990
0.24459537 0.24642743 0.08018846
0.24462592 0.99628112 0.07983329
0.99500295 0.24645064 0.08026355
0.49419569 0.49632191 0.08013028
0.24459356 0.74588230 0.08015888
0.24445837 0.49608431 0.08018416
0.99485467 0.74563705 0.08011988
0.74461679 0.24613869 0.08003931
0.74446019 0.99613581 0.08011589
0.49407279 0.24628279 0.08013937
0.99494723 0.99552189 0.08025900
0.32838798 0.32910637 0.15797965
0.07797051 0.57895276 0.15744703
0.07861066 0.32897074 0.15808740
0.82783053 0.57856122 0.15752500
0.57840759 0.07927215 0.15784375
0.57812799 0.82882281 0.15765240
0.32826065 0.07871934 0.15761279
0.82788034 0.82943367 0.15752493
0.57836802 0.57821766 0.15792175
0.57872644 0.32858909 0.15777564
0.32879171 0.57847814 0.15779856
0.82797318 0.32885685 0.15782482
0.32799638 0.82913223 0.15757216
0.07781602 0.07905217 0.15759864
0.07838652 0.82858932 0.15795148
0.82775114 0.07925588 0.15787681
0.41419902 0.40939486 0.23638815
0.41222809 0.16046649 0.23656245
0.16060494 0.41121537 0.23613854
0.66204198 0.16166347 0.23786264
0.16191230 0.66283307 0.23544937
0.91086073 0.91233267 0.23673670
0.90916685 0.66280247 0.23557643
0.66135561 0.91186975 0.23656933
0.16193937 0.16057397 0.23659391
0.91088220 0.41138128 0.23664291
0.91181706 0.16137535 0.23662709
0.66237701 0.41065053 0.23780963
0.41199016 0.91110218 0.23663237
0.41267600 0.66252779 0.23673967
0.16218316 0.91196944 0.23664925
0.66151394 0.66120855 0.23669805
0.55990197 0.37310055 0.32458732
0.45118083 0.57448885 0.30906823
0.25343715 0.49501283 0.32565468
0.11359854 0.63361204 0.32398578
0.43372777 0.50102062 0.32221216
0.15705861 0.53683732 0.31466576
0.58952208 0.35957366 0.37449290
0.33227859 0.47826335 0.39563715
0.45570634 0.49357474 0.38851932
position of ions in cartesian coordinates (Angst):
11.00406578 6.36659235 0.02695744
9.61875284 8.76584223 0.02228117
8.23384295 6.36611400 0.02999923
6.84750891 8.76683388 0.02692026
12.39089680 3.96416888 0.02961516
11.00522984 1.56461645 0.02913318
9.61934021 3.96555707 0.02653357
2.68883729 1.56583200 0.02658121
15.16273206 8.76656897 0.03208577
13.77536094 6.36601780 0.02842575
12.38962742 8.76595851 0.02748649
5.46159238 6.36565092 0.02981794
8.23323310 1.56398044 0.02814975
6.84755041 3.96510877 0.03060439
5.46112029 1.56469864 0.02965147
4.07518704 3.96470358 0.02877089
12.38958689 7.16302271 2.32422519
11.00483865 4.76313317 2.32456278
9.61891975 7.16516817 2.32741253
13.77964785 4.76283140 2.32765599
11.00337358 9.56379424 2.32477109
4.07786213 2.36608195 2.32966816
8.23497671 9.56582948 2.31934962
12.39768391 2.36630480 2.33184971
8.23043306 4.76545290 2.32797789
6.84654479 7.16161608 2.32880879
5.46030347 4.76317158 2.32954324
15.16325447 7.15926131 2.32767575
9.61994855 2.36330960 2.32533500
13.77578330 9.56443428 2.32755983
6.84299131 2.36469318 2.32824198
16.54950460 9.55853970 2.33171752
5.46518885 3.15992680 4.58968985
4.07384641 5.55883602 4.57421596
2.69518105 3.15862455 4.59282025
12.38529831 5.55507664 4.57648117
6.85218772 0.76113444 4.58574163
11.00418386 7.95797241 4.58018245
4.07576937 0.75582661 4.57903168
13.77654924 7.96383761 4.57647914
9.61762812 5.55177793 4.58800772
8.23779858 3.15496012 4.58376287
6.85204472 5.55427894 4.58442875
11.00265635 3.15753103 4.58519167
8.23271520 7.96094332 4.57785128
1.30096005 0.75902229 4.57862059
5.46230627 7.95573055 4.58887144
9.61654431 0.76097822 4.58670210
6.86164236 3.93081967 6.86764588
5.45986908 1.54072485 6.87270972
4.06016229 3.94829936 6.86039411
8.23616587 1.55221770 6.91048337
5.46948681 6.36421588 6.84037206
15.15609084 8.75979538 6.87777210
13.75405297 6.36392207 6.84406346
12.38728658 8.75535063 6.87290960
2.68553911 1.54175682 6.87362371
12.37933028 3.94989235 6.87504728
11.00379979 1.54945130 6.87458767
9.62012744 3.94287603 6.90894331
9.61834202 8.74798078 6.87474106
8.24798634 6.36128472 6.87785839
6.85356463 8.75630781 6.87523147
10.99951433 6.34861799 6.87664923
8.27584060 3.58233853 9.43004449
8.18684611 5.51597563 8.97917750
5.55391060 4.75288373 9.46105387
4.77185173 6.08364909 9.41256830
7.58607839 4.81056774 9.36104037
4.71722339 5.15446309 9.14179925
8.52925014 3.45245960 10.87992195
6.33516780 4.59206298 11.49421341
7.78847672 4.73907585 11.28742328
--------------------------------------------------------------------------------------------------------
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) : 0.4227213E+04 (-0.2538243E+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 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14449.339158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010812 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66310427
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404807.40969219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72352157
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00072843
eigenvalues EBANDS = 2481.22271108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.21287204 eV
energy without entropy = 4227.21214361 energy(sigma->0) = 4227.21262923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4329969E+04 (-0.3926253E+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 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14449.339158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010812 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66310427
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404807.40969219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72352157
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00412832
eigenvalues EBANDS = -1848.74980864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.75624779 eV
energy without entropy = -102.76037611 energy(sigma->0) = -102.75762390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3223578E+03 (-0.3018134E+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 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14449.339158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010812 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66310427
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404807.40969219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72352157
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00691948
eigenvalues EBANDS = -2171.11035358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.11400157 eV
energy without entropy = -425.12092105 energy(sigma->0) = -425.11630806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8628669E+01 (-0.8512755E+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 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14449.339158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010812 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66310427
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404807.40969219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72352157
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01214836
eigenvalues EBANDS = -2179.74425125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.74267037 eV
energy without entropy = -433.75481872 energy(sigma->0) = -433.74671982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.3019518E+00 (-0.3010270E+00)
number of electron 674.0000010 magnetization 69.8713560
augmentation part 188.3098675 magnetization 53.6363174
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14449.339158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98403E+01 rms(broyden)= 0.98400E+01
rms(prec ) = 0.99167E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66310427
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404807.40969219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72352157
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01187602
eigenvalues EBANDS = -2180.04593068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.04462213 eV
energy without entropy = -434.05649815 energy(sigma->0) = -434.04858081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9679
total energy-change (2. order) : 0.4710143E+02 (-0.1089612E+02)
number of electron 674.0000010 magnetization 67.3300263
augmentation part 199.5369616 magnetization 50.1071180
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.787022 electrons x Angstroem
Tr[quadrupol] -14436.050829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018121 eV
added-field ion interaction 1.859040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73086E+01 rms(broyden)= 0.73078E+01
rms(prec ) = 0.78655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8667
0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49321158
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -403971.44402525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94953986
PAW double counting = 51964.93400552 -50256.74087942
entropy T*S EENTRO = 0.00791264
eigenvalues EBANDS = -2885.30353585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.94319574 eV
energy without entropy = -386.95110838 energy(sigma->0) = -386.94583328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.4034218E+03 (-0.4207799E+02)
number of electron 674.0000009 magnetization 65.9462298
augmentation part 181.7152781 magnetization 47.3802832
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.497733 electrons x Angstroem
Tr[quadrupol] -14456.010634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.235186 eV
added-field ion interaction -112.282780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15625E+02 rms(broyden)= 0.15625E+02
rms(prec ) = 0.20600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5613
1.0008 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1240.13432686
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404796.15016046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.01623153
PAW double counting = 55580.83383782 -53903.10234954
entropy T*S EENTRO = -0.01828849
eigenvalues EBANDS = -2308.23920821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -790.36503531 eV
energy without entropy = -790.34674682 energy(sigma->0) = -790.35893915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9919
total energy-change (2. order) : 0.3051122E+03 (-0.8933736E+01)
number of electron 674.0000010 magnetization 62.8469536
augmentation part 195.0123195 magnetization 52.0895614
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.050084 electrons x Angstroem
Tr[quadrupol] -14453.958758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032259 eV
added-field ion interaction 27.544972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87601E+01 rms(broyden)= 0.87598E+01
rms(prec ) = 0.98615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
1.3505 0.3296 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.16500506
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404611.43394741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.53748213
PAW double counting = 57403.94680619 -55748.32380072
entropy T*S EENTRO = 0.00746530
eigenvalues EBANDS = -2306.31245838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -485.25287265 eV
energy without entropy = -485.26033795 energy(sigma->0) = -485.25536109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) : 0.5235901E+02 (-0.7302558E+01)
number of electron 674.0000010 magnetization 60.3444532
augmentation part 199.5716042 magnetization 50.0415134
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.115807 electrons x Angstroem
Tr[quadrupol] -14431.662558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036424 eV
added-field ion interaction -35.927290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64735E+01 rms(broyden)= 0.64733E+01
rms(prec ) = 0.90091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6984
1.7036 0.6452 0.3273 0.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.68857843
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -403919.70599704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.58596538
PAW double counting = 60294.54368360 -58670.81458290
entropy T*S EENTRO = 0.00090655
eigenvalues EBANDS = -2856.35299124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.89386204 eV
energy without entropy = -432.89476859 energy(sigma->0) = -432.89416422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.6498081E+02 (-0.3115053E+01)
number of electron 674.0000010 magnetization 58.0737508
augmentation part 200.8032482 magnetization 40.8155533
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.712747 electrons x Angstroem
Tr[quadrupol] -14459.128307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014862 eV
added-field ion interaction -22.949359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25843E+01 rms(broyden)= 0.25836E+01
rms(prec ) = 0.28035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.0347 0.5182 0.5182 0.3577 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.68807120
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404533.58971566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64135339
PAW double counting = 60746.89155892 -59120.46100990
entropy T*S EENTRO = -0.02007366
eigenvalues EBANDS = -2197.22380945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.91304997 eV
energy without entropy = -367.89297631 energy(sigma->0) = -367.90635875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9954
total energy-change (2. order) :-0.2689268E+01 (-0.1297782E+01)
number of electron 674.0000010 magnetization 56.8646425
augmentation part 201.1189649 magnetization 40.9016762
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.483828 electrons x Angstroem
Tr[quadrupol] -14453.501116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006848 eV
added-field ion interaction -19.909234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20917E+01 rms(broyden)= 0.20915E+01
rms(prec ) = 0.21676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
2.0776 0.5743 0.5743 0.1169 0.3496 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.73621039
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404425.06942137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.44827569
PAW double counting = 61703.93247445 -60086.02528420
entropy T*S EENTRO = -0.01794672
eigenvalues EBANDS = -2299.76720122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.60231780 eV
energy without entropy = -370.58437108 energy(sigma->0) = -370.59633556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) :-0.2180383E+00 (-0.3582854E+00)
number of electron 674.0000010 magnetization 54.9710013
augmentation part 200.9958429 magnetization 38.0452759
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.020749 electrons x Angstroem
Tr[quadrupol] -14454.463293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.915704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13994E+01 rms(broyden)= 0.13992E+01
rms(prec ) = 0.15919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
2.0775 0.7432 0.7432 0.5653 0.1168 0.3102 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56798410
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404435.72996697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.97314573
PAW double counting = 61804.37353906 -60186.04635471
entropy T*S EENTRO = -0.00363603
eigenvalues EBANDS = -2310.11564246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.82035609 eV
energy without entropy = -370.81672006 energy(sigma->0) = -370.81914408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.4899102E+01 (-0.1877838E+00)
number of electron 674.0000010 magnetization 52.8646052
augmentation part 200.8828820 magnetization 37.3546686
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.225013 electrons x Angstroem
Tr[quadrupol] -14450.860494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001481 eV
added-field ion interaction 7.245088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14857E+01 rms(broyden)= 0.14856E+01
rms(prec ) = 0.16033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
2.0124 0.9283 0.9283 0.5846 0.1168 0.3414 0.3414 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.89589942
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404373.02860941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00201509
PAW double counting = 61798.58995148 -60179.40105705
entropy T*S EENTRO = -0.00436512
eigenvalues EBANDS = -2381.93386795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.71945836 eV
energy without entropy = -375.71509323 energy(sigma->0) = -375.71800331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.3440097E+01 (-0.1583462E+00)
number of electron 674.0000010 magnetization 50.7062947
augmentation part 200.7712739 magnetization 34.6086202
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.276809 electrons x Angstroem
Tr[quadrupol] -14448.072052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002242 eV
added-field ion interaction 16.345903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10642E+01 rms(broyden)= 0.10641E+01
rms(prec ) = 0.11713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
1.6428 1.6428 0.9668 0.5649 0.5649 0.1168 0.3008 0.3008 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.99595359
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404317.97937546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38768591
PAW double counting = 61751.33631073 -60130.71994998
entropy T*S EENTRO = 0.00320597
eigenvalues EBANDS = -2448.34396171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.15955577 eV
energy without entropy = -379.16276175 energy(sigma->0) = -379.16062443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10497
total energy-change (2. order) :-0.4932729E+01 (-0.1375390E+00)
number of electron 674.0000010 magnetization 48.7809435
augmentation part 200.5677585 magnetization 33.2077858
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.305572 electrons x Angstroem
Tr[quadrupol] -14446.916134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002732 eV
added-field ion interaction 9.838968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10558E+01 rms(broyden)= 0.10558E+01
rms(prec ) = 0.12079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
1.7878 1.7878 0.8961 0.5373 0.5373 0.4990 0.1168 0.3213 0.3213 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.48852896
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404317.38353133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48478485
PAW double counting = 61673.61320090 -60051.04904562
entropy T*S EENTRO = 0.00407285
eigenvalues EBANDS = -2446.41087046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09228466 eV
energy without entropy = -384.09635751 energy(sigma->0) = -384.09364228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.2497054E+01 (-0.1112907E+00)
number of electron 674.0000010 magnetization 46.3900891
augmentation part 200.3678035 magnetization 31.4115715
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.410794 electrons x Angstroem
Tr[quadrupol] -14446.974352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004937 eV
added-field ion interaction 8.324294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87940E+00 rms(broyden)= 0.87938E+00
rms(prec ) = 0.94946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
1.8469 1.8469 0.8915 0.8915 0.6039 0.6039 0.1168 0.3194 0.3194 0.2607
0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.97164982
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404334.11522463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.10561496
PAW double counting = 61673.68057968 -60050.59747403
entropy T*S EENTRO = -0.00152603
eigenvalues EBANDS = -2429.79353375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.58933879 eV
energy without entropy = -386.58781276 energy(sigma->0) = -386.58883012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10927
total energy-change (2. order) :-0.3671353E+01 (-0.8777209E-01)
number of electron 674.0000010 magnetization 44.2291390
augmentation part 200.3011872 magnetization 29.8327827
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.538950 electrons x Angstroem
Tr[quadrupol] -14446.893028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008498 eV
added-field ion interaction 7.705193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62023E+00 rms(broyden)= 0.62019E+00
rms(prec ) = 0.63583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
1.9851 1.9851 0.9492 0.9492 0.6165 0.6165 0.4780 0.1168 0.3192 0.3192
0.2496 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.34898758
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404339.89423803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.22240421
PAW double counting = 61700.62173111 -60077.89885310
entropy T*S EENTRO = -0.01161795
eigenvalues EBANDS = -2423.80968051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.26069151 eV
energy without entropy = -390.24907356 energy(sigma->0) = -390.25681886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) :-0.3749788E+01 (-0.6022224E-01)
number of electron 674.0000010 magnetization 41.4444464
augmentation part 200.3133346 magnetization 27.8348270
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.531075 electrons x Angstroem
Tr[quadrupol] -14446.955675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008251 eV
added-field ion interaction 21.853419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62080E+00 rms(broyden)= 0.62079E+00
rms(prec ) = 0.64069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7413
2.1439 2.1439 0.9936 0.9936 0.6130 0.6130 0.5757 0.1168 0.3864 0.3117
0.3117 0.2336 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.49746032
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404328.28361757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.33798057
PAW double counting = 61676.55218435 -60053.95679066
entropy T*S EENTRO = -0.01555186
eigenvalues EBANDS = -2450.30271957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.01047923 eV
energy without entropy = -393.99492737 energy(sigma->0) = -394.00529528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.3140070E+01 (-0.7994618E-01)
number of electron 674.0000010 magnetization 36.8846881
augmentation part 200.3117604 magnetization 24.3495216
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.501654 electrons x Angstroem
Tr[quadrupol] -14446.867741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007362 eV
added-field ion interaction 23.636278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60733E+00 rms(broyden)= 0.60732E+00
rms(prec ) = 0.63730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
2.7673 2.3644 1.2349 1.2349 0.6157 0.6157 0.5844 0.5844 0.1168 0.3164
0.3164 0.2516 0.2213 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.28120780
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404323.67273573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.19256719
PAW double counting = 61612.37437043 -59989.48603173
entropy T*S EENTRO = -0.01793148
eigenvalues EBANDS = -2457.98257059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.15054893 eV
energy without entropy = -397.13261745 energy(sigma->0) = -397.14457177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12491
total energy-change (2. order) :-0.4428687E+01 (-0.1729666E+00)
number of electron 674.0000010 magnetization 31.8334461
augmentation part 200.2476717 magnetization 20.9110813
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.454490 electrons x Angstroem
Tr[quadrupol] -14447.202451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006043 eV
added-field ion interaction 20.058029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53702E+00 rms(broyden)= 0.53701E+00
rms(prec ) = 0.55531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8667
3.9379 2.1436 1.3633 1.3633 0.6405 0.6405 0.5852 0.5852 0.1168 0.3217
0.3217 0.3226 0.2560 0.2011 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.70427803
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404333.04118788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.10521483
PAW double counting = 61502.93680226 -59879.35338623
entropy T*S EENTRO = -0.01696005
eigenvalues EBANDS = -2447.07457208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.57923594 eV
energy without entropy = -401.56227590 energy(sigma->0) = -401.57358260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12443
total energy-change (2. order) :-0.4441472E+01 (-0.1635910E+00)
number of electron 674.0000010 magnetization 26.1266151
augmentation part 200.0706879 magnetization 16.7777926
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.395611 electrons x Angstroem
Tr[quadrupol] -14448.115659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004579 eV
added-field ion interaction 16.279139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41547E+00 rms(broyden)= 0.41546E+00
rms(prec ) = 0.42178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9656
5.2691 2.1032 1.5506 1.5506 0.7110 0.7110 0.6127 0.6127 0.6037 0.1168
0.3184 0.3184 0.3239 0.2471 0.1981 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.92685258
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404351.37194729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66212754
PAW double counting = 61415.93757975 -59791.89496993
entropy T*S EENTRO = -0.01270837
eigenvalues EBANDS = -2426.42821749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.02070802 eV
energy without entropy = -406.00799966 energy(sigma->0) = -406.01647190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12824
total energy-change (2. order) :-0.3963390E+01 (-0.1784421E+00)
number of electron 674.0000010 magnetization 22.7106593
augmentation part 199.9495859 magnetization 16.0743035
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.255552 electrons x Angstroem
Tr[quadrupol] -14449.269093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001911 eV
added-field ion interaction 9.753339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62355E+00 rms(broyden)= 0.62353E+00
rms(prec ) = 0.67476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
5.9363 2.1963 1.5860 1.5860 0.7522 0.7522 0.6051 0.6051 0.6031 0.1168
0.3197 0.3197 0.3329 0.2463 0.2043 0.1969 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.40372135
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404362.74739126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44534453
PAW double counting = 61344.76319006 -59720.99874192
entropy T*S EENTRO = -0.03046408
eigenvalues EBANDS = -2408.98033186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98409799 eV
energy without entropy = -409.95363391 energy(sigma->0) = -409.97394330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11460
total energy-change (2. order) :-0.8712895E+00 (-0.4698887E-01)
number of electron 674.0000010 magnetization 22.7536914
augmentation part 199.9165802 magnetization 17.7298499
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.130818 electrons x Angstroem
Tr[quadrupol] -14450.257182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction 4.602471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61522E+00 rms(broyden)= 0.61521E+00
rms(prec ) = 0.67129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
5.8207 2.1579 1.5862 1.5862 0.7444 0.7444 0.6108 0.6108 0.6115 0.3195
0.3195 0.3325 0.1168 0.2468 0.2098 0.1981 0.1981 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.25426309
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404374.14786758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75387894
PAW double counting = 61271.91580277 -59648.04489926
entropy T*S EENTRO = -0.02735301
eigenvalues EBANDS = -2392.71978765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85538753 eV
energy without entropy = -410.82803452 energy(sigma->0) = -410.84626986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) : 0.2418850E+00 (-0.2261655E-02)
number of electron 674.0000010 magnetization 22.6158268
augmentation part 199.9180715 magnetization 17.5732744
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.132952 electrons x Angstroem
Tr[quadrupol] -14450.226353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000517 eV
added-field ion interaction 4.677520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61382E+00 rms(broyden)= 0.61382E+00
rms(prec ) = 0.67041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
5.8894 2.1887 1.5818 1.5818 0.7425 0.7425 0.6119 0.6119 0.6168 0.2160
0.3197 0.3197 0.3325 0.1168 0.2469 0.2041 0.1973 0.1776 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.32929578
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404373.91879475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99486658
PAW double counting = 61273.10602405 -59649.24963411
entropy T*S EENTRO = -0.02760409
eigenvalues EBANDS = -2393.00823115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61350249 eV
energy without entropy = -410.58589840 energy(sigma->0) = -410.60430113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) : 0.8790381E-01 (-0.9757274E-03)
number of electron 674.0000010 magnetization 23.0991712
augmentation part 199.9150731 magnetization 18.1614606
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.126690 electrons x Angstroem
Tr[quadrupol] -14450.259875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction 4.457220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63168E+00 rms(broyden)= 0.63168E+00
rms(prec ) = 0.69099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
5.9267 2.0426 1.6096 1.6096 0.5135 0.5135 0.7363 0.7363 0.6144 0.6144
0.6555 0.1168 0.3510 0.3191 0.3191 0.2523 0.2523 0.2333 0.1982 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.10904337
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404374.06883889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07874959
PAW double counting = 61261.48592255 -59637.57801346
entropy T*S EENTRO = -0.02694642
eigenvalues EBANDS = -2392.68609060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52559868 eV
energy without entropy = -410.49865226 energy(sigma->0) = -410.51661654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11038
total energy-change (2. order) : 0.1576206E+00 (-0.2277279E-02)
number of electron 674.0000010 magnetization 23.0184055
augmentation part 199.9420801 magnetization 17.7012388
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.149967 electrons x Angstroem
Tr[quadrupol] -14449.921253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000658 eV
added-field ion interaction 5.276169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63041E+00 rms(broyden)= 0.63041E+00
rms(prec ) = 0.70225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8904
6.1178 2.0257 1.6106 1.6106 0.7177 0.7177 0.7424 0.7424 0.6650 0.6084
0.6084 0.1168 0.3398 0.3228 0.3228 0.2779 0.2779 0.2466 0.2274 0.1985
0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.92780354
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404368.72342281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23821386
PAW double counting = 61307.55260001 -59683.90614739
entropy T*S EENTRO = -0.02755135
eigenvalues EBANDS = -2398.59004915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.36797810 eV
energy without entropy = -410.34042675 energy(sigma->0) = -410.35879431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11679
total energy-change (2. order) : 0.8560506E-01 (-0.2977296E-02)
number of electron 674.0000010 magnetization 22.3842261
augmentation part 199.9588620 magnetization 16.8907915
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.137869 electrons x Angstroem
Tr[quadrupol] -14449.899867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction 4.850529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58259E+00 rms(broyden)= 0.58259E+00
rms(prec ) = 0.65027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
6.3709 2.0130 1.6231 1.6231 0.8746 0.8746 0.7479 0.7479 0.6056 0.6056
0.6497 0.3709 0.3709 0.1168 0.3198 0.3198 0.3296 0.2467 0.2333 0.1982
0.2024 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.50226547
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404368.58210087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34153120
PAW double counting = 61334.20205516 -59710.61038703
entropy T*S EENTRO = -0.02885090
eigenvalues EBANDS = -2398.26746125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28237303 eV
energy without entropy = -410.25352213 energy(sigma->0) = -410.27275607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12593
total energy-change (2. order) :-0.6290639E-01 (-0.5116666E-02)
number of electron 674.0000010 magnetization 20.7339878
augmentation part 199.9661627 magnetization 15.3381149
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.106415 electrons x Angstroem
Tr[quadrupol] -14450.136470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction 3.743892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55057E+00 rms(broyden)= 0.55057E+00
rms(prec ) = 0.60539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
6.7181 1.9088 1.6861 1.6861 1.0374 1.0374 0.6938 0.6938 0.6524 0.6524
0.6247 0.5425 0.5425 0.1168 0.3183 0.3183 0.3365 0.2504 0.2504 0.2187
0.1983 0.2017 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.39585276
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404372.23394924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31666659
PAW double counting = 61356.63115642 -59733.06635796
entropy T*S EENTRO = -0.02854217
eigenvalues EBANDS = -2393.52068100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34527943 eV
energy without entropy = -410.31673726 energy(sigma->0) = -410.33576537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14793
total energy-change (2. order) : 0.6206521E+00 (-0.1748488E-01)
number of electron 674.0000010 magnetization 20.4757110
augmentation part 199.9935115 magnetization 15.5615127
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.047224 electrons x Angstroem
Tr[quadrupol] -14450.626186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 1.379641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60357E+00 rms(broyden)= 0.60356E+00
rms(prec ) = 0.64374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8724
6.6969 1.9405 1.6690 1.6690 0.9881 0.9881 0.7380 0.7380 0.6279 0.6279
0.6229 0.5293 0.5293 0.3181 0.3181 0.3352 0.1168 0.2543 0.2500 0.2214
0.1984 0.2016 0.1899 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03186811
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404378.00017418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97970243
PAW double counting = 61423.48326404 -59800.24152891
entropy T*S EENTRO = -0.02655741
eigenvalues EBANDS = -2385.11177657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.72462731 eV
energy without entropy = -409.69806990 energy(sigma->0) = -409.71577484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) : 0.1247079E+00 (-0.4785209E-03)
number of electron 674.0000010 magnetization 24.5904467
augmentation part 199.9949089 magnetization 19.7881884
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.038345 electrons x Angstroem
Tr[quadrupol] -14450.654882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 1.005829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62047E+00 rms(broyden)= 0.62047E+00
rms(prec ) = 0.66168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9736
6.9910 2.7503 1.9453 1.6946 1.6946 0.8818 0.8818 0.8996 0.8996 0.6499
0.6499 0.5820 0.5820 0.5742 0.1168 0.3470 0.3172 0.3172 0.2810 0.2526
0.2393 0.2282 0.1983 0.2014 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65807850
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404378.34276714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10409604
PAW double counting = 61432.07720086 -59808.89351686
entropy T*S EENTRO = -0.02567796
eigenvalues EBANDS = -2384.33790807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59991943 eV
energy without entropy = -409.57424147 energy(sigma->0) = -409.59136011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16893
total energy-change (2. order) :-0.8605599E+00 (-0.3037515E-01)
number of electron 674.0000010 magnetization 28.7112159
augmentation part 199.9672271 magnetization 21.7739442
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.128729 electrons x Angstroem
Tr[quadrupol] -14449.900677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction 3.760803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49557E+00 rms(broyden)= 0.49556E+00
rms(prec ) = 0.53834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
7.4587 5.3175 1.8370 1.8181 1.8181 0.9010 0.9010 0.9727 0.9727 0.6847
0.6847 0.5867 0.5867 0.5631 0.4117 0.1168 0.3157 0.3157 0.3219 0.2906
0.2488 0.2488 0.2201 0.1983 0.2014 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.41261121
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404370.63985873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40343977
PAW double counting = 61368.55818362 -59745.11981169
entropy T*S EENTRO = -0.02715720
eigenvalues EBANDS = -2395.20846149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.46047934 eV
energy without entropy = -410.43332214 energy(sigma->0) = -410.45142694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16438
total energy-change (2. order) : 0.3653507E+00 (-0.2038278E-01)
number of electron 674.0000010 magnetization 31.3850321
augmentation part 199.9816565 magnetization 22.4262087
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.186878 electrons x Angstroem
Tr[quadrupol] -14449.142920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001022 eV
added-field ion interaction 4.902042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54675E+00 rms(broyden)= 0.54674E+00
rms(prec ) = 0.59143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
7.3372 6.5592 1.8625 1.8625 1.7593 0.9072 0.9072 0.9967 0.9967 0.6816
0.6816 0.5882 0.5882 0.5562 0.4362 0.1168 0.3149 0.3149 0.3165 0.2853
0.2726 0.2501 0.1983 0.2015 0.2134 0.2134 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.55331322
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404359.98344672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05586529
PAW double counting = 61371.58912026 -59748.36080847
entropy T*S EENTRO = -0.00843523
eigenvalues EBANDS = -2407.10131218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.09512865 eV
energy without entropy = -410.08669342 energy(sigma->0) = -410.09231691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14573
total energy-change (2. order) : 0.5870750E+00 (-0.5867458E-02)
number of electron 674.0000010 magnetization 30.7859473
augmentation part 199.9913462 magnetization 21.0822594
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.210125 electrons x Angstroem
Tr[quadrupol] -14448.637993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001292 eV
added-field ion interaction 4.884905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62809E+00 rms(broyden)= 0.62809E+00
rms(prec ) = 0.66199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0460
7.6017 5.7246 1.8613 1.8212 1.8212 0.9019 0.9019 0.9932 0.9932 0.6837
0.6837 0.5879 0.5879 0.5568 0.2290 0.4527 0.1168 0.3157 0.3157 0.3250
0.2881 0.2685 0.2495 0.2209 0.2209 0.1983 0.2014 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.53590536
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404352.24696480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81714161
PAW double counting = 61373.45155221 -59750.29910211
entropy T*S EENTRO = -0.00539750
eigenvalues EBANDS = -2414.92176359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50805363 eV
energy without entropy = -409.50265613 energy(sigma->0) = -409.50625447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10403
total energy-change (2. order) :-0.2291253E+00 (-0.2839115E-03)
number of electron 674.0000010 magnetization 21.1360607
augmentation part 199.9862119 magnetization 11.5739329
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.199677 electrons x Angstroem
Tr[quadrupol] -14448.782639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001166 eV
added-field ion interaction 4.642012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60731E+00 rms(broyden)= 0.60731E+00
rms(prec ) = 0.64294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
10.0357 2.3093 2.3093 2.1235 1.7738 1.7738 0.9057 0.9057 0.9935 0.9935
0.6787 0.6787 0.5874 0.5874 0.5409 0.5409 0.1168 0.3174 0.3174 0.3305
0.3305 0.2958 0.2501 0.2328 0.2313 0.1984 0.2012 0.2042 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.29313852
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404354.53689913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55848111
PAW double counting = 61369.94829258 -59746.76264202
entropy T*S EENTRO = -0.00588001
eigenvalues EBANDS = -2412.39224518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73717895 eV
energy without entropy = -409.73129893 energy(sigma->0) = -409.73521894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17359
total energy-change (2. order) :-0.1826536E+01 (-0.4634572E-01)
number of electron 674.0000010 magnetization 11.6027697
augmentation part 199.8981751 magnetization 5.9472184
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.057410 electrons x Angstroem
Tr[quadrupol] -14451.996317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -0.478188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50888E+00 rms(broyden)= 0.50885E+00
rms(prec ) = 0.53359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
13.6031 2.8234 2.8234 2.1181 1.8234 1.8234 0.9212 0.9212 1.0349 1.0349
0.6978 0.6978 0.5844 0.5844 0.5878 0.5878 0.5197 0.1168 0.3166 0.3166
0.3442 0.3079 0.2941 0.2489 0.2392 0.2242 0.2014 0.1984 0.1965 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17400816
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404397.71069561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38499235
PAW double counting = 61258.89291971 -59635.14810808
entropy T*S EENTRO = -0.03235338
eigenvalues EBANDS = -2364.28505322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56371488 eV
energy without entropy = -411.53136150 energy(sigma->0) = -411.55293042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17612
total energy-change (2. order) :-0.1074962E+01 (-0.4219574E-01)
number of electron 674.0000010 magnetization 5.1846293
augmentation part 199.8329669 magnetization 3.5916396
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.225284 electrons x Angstroem
Tr[quadrupol] -14455.108503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001485 eV
added-field ion interaction -11.958987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57830E+00 rms(broyden)= 0.57827E+00
rms(prec ) = 0.58862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
14.8243 2.8994 2.8994 2.0785 1.8325 1.8325 0.9238 0.9238 1.0413 1.0413
0.7037 0.7037 0.5836 0.5836 0.6025 0.6025 0.5149 0.1168 0.3163 0.3163
0.3422 0.3069 0.3001 0.2487 0.2362 0.2257 0.2014 0.1986 0.1965 0.1651
0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.69182077
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404437.29444002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17935137
PAW double counting = 61126.23069594 -59502.37410822
entropy T*S EENTRO = 0.01009998
eigenvalues EBANDS = -2313.24267183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63867682 eV
energy without entropy = -412.64877680 energy(sigma->0) = -412.64204348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16303
total energy-change (2. order) :-0.3886587E+00 (-0.1316242E-01)
number of electron 674.0000010 magnetization 4.9320203
augmentation part 199.8490145 magnetization 4.1875786
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.378507 electrons x Angstroem
Tr[quadrupol] -14457.242097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004191 eV
added-field ion interaction -11.058028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41020E+00 rms(broyden)= 0.41019E+00
rms(prec ) = 0.42053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
14.8264 2.8994 2.8994 2.0750 1.8321 1.8321 0.9238 0.9238 1.0422 1.0422
0.7008 0.7008 0.5833 0.5833 0.6047 0.6047 0.5150 0.3163 0.3163 0.3422
0.1168 0.3071 0.2993 0.2487 0.2371 0.2251 0.2014 0.1985 0.1964 0.1652
0.0736 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.59007283
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404454.82451003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68685479
PAW double counting = 61057.68779234 -59433.98636154
entropy T*S EENTRO = 0.00733440
eigenvalues EBANDS = -2296.34909347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.02733550 eV
energy without entropy = -413.03466990 energy(sigma->0) = -413.02978030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) : 0.1232143E-01 (-0.2517357E-03)
number of electron 674.0000010 magnetization 5.1541043
augmentation part 199.8536193 magnetization 4.4668206
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.392914 electrons x Angstroem
Tr[quadrupol] -14457.412785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004517 eV
added-field ion interaction -6.789667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38710E+00 rms(broyden)= 0.38710E+00
rms(prec ) = 0.39715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
15.0785 2.9513 2.9513 2.0257 1.8556 1.8556 0.9247 0.9247 1.0411 1.0411
0.5380 0.5380 0.6870 0.6870 0.5827 0.5827 0.6000 0.6000 0.5212 0.1168
0.3446 0.3166 0.3166 0.3141 0.2953 0.2486 0.2359 0.2359 0.2216 0.1652
0.2014 0.1983 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.85810905
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404453.29199172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68865488
PAW double counting = 61065.37475867 -59441.74310008
entropy T*S EENTRO = 0.00583291
eigenvalues EBANDS = -2302.06785296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01501407 eV
energy without entropy = -413.02084698 energy(sigma->0) = -413.01695837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12067
total energy-change (2. order) :-0.1161166E+00 (-0.9069451E-03)
number of electron 674.0000010 magnetization 4.0979401
augmentation part 199.8691020 magnetization 3.4087071
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.380817 electrons x Angstroem
Tr[quadrupol] -14457.352213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004243 eV
added-field ion interaction -4.308196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37263E+00 rms(broyden)= 0.37263E+00
rms(prec ) = 0.38428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
17.9377 3.0134 3.0134 2.2154 2.2154 1.5556 1.2395 1.2395 0.9262 0.9262
0.9277 0.9277 0.7095 0.7095 0.5858 0.5858 0.5451 0.5451 0.5157 0.1168
0.3653 0.3170 0.3170 0.3356 0.3018 0.2776 0.2490 0.2414 0.2236 0.2014
0.1983 0.1960 0.1652 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33985411
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404446.92134199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55032685
PAW double counting = 61090.32692808 -59466.88410858
entropy T*S EENTRO = 0.00664231
eigenvalues EBANDS = -2310.71000665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13113069 eV
energy without entropy = -413.13777300 energy(sigma->0) = -413.13334479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15865
total energy-change (2. order) :-0.5425150E-01 (-0.6112447E-02)
number of electron 674.0000010 magnetization 3.6333731
augmentation part 199.9866951 magnetization 3.1978701
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.319927 electrons x Angstroem
Tr[quadrupol] -14456.775122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002994 eV
added-field ion interaction -16.028428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33500E+00 rms(broyden)= 0.33500E+00
rms(prec ) = 0.36224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
19.1560 2.9849 2.9849 2.3932 2.3932 1.3274 1.3274 1.3730 0.9263 0.9263
0.9780 0.9780 0.7228 0.7228 0.5859 0.5859 0.5419 0.5419 0.4486 0.4486
0.1168 0.3600 0.3170 0.3170 0.3275 0.2995 0.2728 0.2495 0.2415 0.2234
0.2014 0.1983 0.1961 0.1652 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.62087031
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404420.83603583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21802764
PAW double counting = 61157.94791762 -59535.60171415
entropy T*S EENTRO = 0.00355924
eigenvalues EBANDS = -2323.69858220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.18538218 eV
energy without entropy = -413.18894142 energy(sigma->0) = -413.18656859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13988
total energy-change (2. order) :-0.2805882E-01 (-0.1984622E-02)
number of electron 674.0000010 magnetization 2.5426243
augmentation part 200.0368044 magnetization 2.1935726
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.301853 electrons x Angstroem
Tr[quadrupol] -14456.160688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002666 eV
added-field ion interaction -20.526642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28260E+00 rms(broyden)= 0.28260E+00
rms(prec ) = 0.29329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
20.7008 2.8917 2.8917 2.5259 2.5259 1.3399 1.3399 1.3568 0.9263 0.9263
1.0854 1.0854 0.7626 0.7626 0.5882 0.5882 0.5856 0.5856 0.4710 0.4710
0.4248 0.1168 0.3170 0.3170 0.3359 0.3108 0.2880 0.2516 0.2516 0.2406
0.2235 0.2014 0.1983 0.1958 0.1652 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.12298450
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404404.04073912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03016734
PAW double counting = 61190.00458563 -59568.12194112
entropy T*S EENTRO = 0.00264787
eigenvalues EBANDS = -2335.37172128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21344101 eV
energy without entropy = -413.21608887 energy(sigma->0) = -413.21432363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13708
total energy-change (2. order) :-0.4061546E+00 (-0.1777117E-02)
number of electron 674.0000010 magnetization 0.8563142
augmentation part 200.0706510 magnetization 0.6737636
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.309662 electrons x Angstroem
Tr[quadrupol] -14455.509043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002805 eV
added-field ion interaction -22.905524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22331E+00 rms(broyden)= 0.22331E+00
rms(prec ) = 0.23590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
22.0827 2.7822 2.7822 2.5534 2.5534 1.5876 1.3258 1.3258 0.9262 0.9262
1.1301 1.1301 0.7718 0.7718 0.5881 0.5881 0.6157 0.6157 0.5244 0.4827
0.4827 0.1168 0.3735 0.3169 0.3169 0.3372 0.3006 0.2860 0.2482 0.2420
0.2420 0.2232 0.2014 0.1983 0.1958 0.1652 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.74396352
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404382.83806998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49849740
PAW double counting = 61211.83410205 -59590.15034787
entropy T*S EENTRO = -0.00037044
eigenvalues EBANDS = -2353.86794546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61959560 eV
energy without entropy = -413.61922516 energy(sigma->0) = -413.61947212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13043
total energy-change (2. order) :-0.4212370E+00 (-0.1386845E-02)
number of electron 674.0000010 magnetization 0.9320298
augmentation part 200.0738266 magnetization 1.0677033
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.305979 electrons x Angstroem
Tr[quadrupol] -14455.620997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002739 eV
added-field ion interaction -22.633054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18091E+00 rms(broyden)= 0.18091E+00
rms(prec ) = 0.19034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
22.2096 2.7771 2.7771 2.6554 2.6554 1.6925 1.3815 1.3815 0.9261 0.9261
1.0597 1.0597 0.8297 0.8297 0.6712 0.6712 0.5865 0.5865 0.5360 0.5360
0.4521 0.4521 0.1168 0.3168 0.3168 0.3316 0.3316 0.3092 0.2774 0.2494
0.2433 0.2377 0.2234 0.2014 0.1983 0.1958 0.1652 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.01649937
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404376.95857441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04226868
PAW double counting = 61202.94338145 -59581.07970681
entropy T*S EENTRO = 0.00015172
eigenvalues EBANDS = -2360.16542774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04083257 eV
energy without entropy = -414.04098429 energy(sigma->0) = -414.04088314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13771
total energy-change (2. order) :-0.4879940E+00 (-0.1964296E-02)
number of electron 674.0000010 magnetization 1.5223331
augmentation part 200.0994242 magnetization 1.6072142
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.249833 electrons x Angstroem
Tr[quadrupol] -14454.876611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001826 eV
added-field ion interaction -17.734569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12176E+00 rms(broyden)= 0.12176E+00
rms(prec ) = 0.14248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3552
22.3003 2.7738 2.7738 2.8698 2.8698 1.7320 1.3808 1.3808 0.9261 0.9261
0.9897 0.9897 0.9807 0.9807 0.7187 0.7187 0.5838 0.5838 0.5830 0.5830
0.4373 0.4373 0.4276 0.1168 0.3168 0.3168 0.3539 0.3375 0.2999 0.2817
0.2485 0.2404 0.2404 0.2233 0.2014 0.1983 0.1958 0.1652 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.91589725
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404352.29330647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47429824
PAW double counting = 61242.96332576 -59621.19796854
entropy T*S EENTRO = -0.00039428
eigenvalues EBANDS = -2389.55125369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52882654 eV
energy without entropy = -414.52843226 energy(sigma->0) = -414.52869511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13676
total energy-change (2. order) :-0.1589612E+00 (-0.1724760E-02)
number of electron 674.0000010 magnetization 1.3273418
augmentation part 200.1325108 magnetization 1.2509699
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.184909 electrons x Angstroem
Tr[quadrupol] -14453.734588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001000 eV
added-field ion interaction -12.574199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75823E-01 rms(broyden)= 0.75819E-01
rms(prec ) = 0.86577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
22.8376 3.0348 3.0348 2.7657 2.7657 1.9465 1.3303 1.3303 0.9261 0.9261
1.2513 1.0475 1.0475 0.8649 0.7401 0.7401 0.5834 0.5834 0.5877 0.5877
0.4621 0.4621 0.4627 0.1168 0.3732 0.3168 0.3168 0.3419 0.2975 0.2975
0.2751 0.2489 0.2411 0.2396 0.2233 0.2014 0.1983 0.1958 0.1652 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.07709366
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404319.21219340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19425042
PAW double counting = 61284.21524139 -59662.62055342
entropy T*S EENTRO = -0.00111343
eigenvalues EBANDS = -2427.50108815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68778774 eV
energy without entropy = -414.68667431 energy(sigma->0) = -414.68741660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12488
total energy-change (2. order) :-0.1153046E+00 (-0.9495981E-03)
number of electron 674.0000010 magnetization 0.8695052
augmentation part 200.1573506 magnetization 0.7864217
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.131292 electrons x Angstroem
Tr[quadrupol] -14452.763584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000504 eV
added-field ion interaction -8.144680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66220E-01 rms(broyden)= 0.66217E-01
rms(prec ) = 0.73002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
23.0885 3.0303 3.0303 2.7630 2.7630 2.2693 1.3488 1.3488 0.9261 0.9261
1.1758 1.0467 1.0467 1.0346 0.7344 0.7344 0.6398 0.6398 0.5888 0.5888
0.5127 0.5127 0.4621 0.4621 0.1168 0.3168 0.3168 0.3434 0.3434 0.3042
0.2780 0.2712 0.2483 0.2401 0.2401 0.2233 0.2014 0.1983 0.1958 0.1652
0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.50710825
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404289.57084318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97566334
PAW double counting = 61298.07851121 -59676.50890756
entropy T*S EENTRO = -0.00141697
eigenvalues EBANDS = -2461.44378263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80309236 eV
energy without entropy = -414.80167539 energy(sigma->0) = -414.80262003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.1145763E+00 (-0.4589213E-03)
number of electron 674.0000010 magnetization 0.6835642
augmentation part 200.1630270 magnetization 0.6625809
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.096346 electrons x Angstroem
Tr[quadrupol] -14452.145505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction -5.689350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55683E-01 rms(broyden)= 0.55682E-01
rms(prec ) = 0.68603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
23.1648 4.0521 2.7633 2.7633 2.7913 2.7913 0.9261 0.9261 1.4213 1.2930
1.2930 1.0897 1.0897 1.0796 0.7471 0.7471 0.7147 0.7147 0.5856 0.5856
0.5731 0.5731 0.4562 0.4562 0.1168 0.3742 0.3168 0.3168 0.3394 0.3285
0.3011 0.2806 0.2524 0.2487 0.2397 0.2397 0.2233 0.2014 0.1983 0.1958
0.1652 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.96267079
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404272.30663828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81590267
PAW double counting = 61285.31873885 -59663.63369500
entropy T*S EENTRO = -0.00130021
eigenvalues EBANDS = -2481.23392270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91766870 eV
energy without entropy = -414.91636849 energy(sigma->0) = -414.91723530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13520
total energy-change (2. order) :-0.1357750E+00 (-0.2151830E-02)
number of electron 674.0000010 magnetization 0.4763600
augmentation part 200.1876636 magnetization 0.4244860
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.006324 electrons x Angstroem
Tr[quadrupol] -14450.113273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.335721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37821E-01 rms(broyden)= 0.37815E-01
rms(prec ) = 0.40050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
23.3384 5.6627 2.7687 2.7687 2.6820 2.6820 1.6146 1.3079 1.3079 0.9261
0.9261 1.0418 1.0418 1.0491 1.0491 0.7300 0.7300 0.6936 0.5859 0.5859
0.6259 0.6259 0.5142 0.4557 0.4557 0.1168 0.3168 0.3168 0.3510 0.3510
0.3133 0.3009 0.2807 0.2497 0.2477 0.2398 0.2398 0.2233 0.2014 0.1983
0.1958 0.1652 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98801234
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404222.48044760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55634498
PAW double counting = 61291.46940178 -59669.73156524
entropy T*S EENTRO = -0.00154420
eigenvalues EBANDS = -2537.01422089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05344365 eV
energy without entropy = -415.05189945 energy(sigma->0) = -415.05292892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11809
total energy-change (2. order) :-0.6730060E-01 (-0.5238019E-03)
number of electron 674.0000010 magnetization 0.2159737
augmentation part 200.1932066 magnetization 0.1782989
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.045192 electrons x Angstroem
Tr[quadrupol] -14449.185254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 2.129291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43583E-01 rms(broyden)= 0.43581E-01
rms(prec ) = 0.47127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
23.4706 6.5461 2.7711 2.7711 2.6724 2.6724 1.7896 1.3236 1.3236 0.9261
0.9261 1.1554 1.1554 1.0271 1.0271 0.7375 0.7375 0.6785 0.6542 0.6542
0.5859 0.5859 0.5388 0.4511 0.4511 0.1168 0.3587 0.3587 0.3168 0.3168
0.3365 0.3008 0.3008 0.2790 0.2499 0.2471 0.2396 0.2396 0.2233 0.2014
0.1983 0.1958 0.1652 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78152332
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404201.78326422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44402660
PAW double counting = 61301.08255410 -59679.38613567
entropy T*S EENTRO = -0.00169281
eigenvalues EBANDS = -2559.41833076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12074425 eV
energy without entropy = -415.11905144 energy(sigma->0) = -415.12017998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11283
total energy-change (2. order) :-0.5201892E-01 (-0.3463050E-03)
number of electron 674.0000010 magnetization -0.1816225
augmentation part 200.1923276 magnetization -0.1823671
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.065187 electrons x Angstroem
Tr[quadrupol] -14448.582649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction 2.682394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37709E-01 rms(broyden)= 0.37708E-01
rms(prec ) = 0.41515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
23.8934 4.3209 2.4416 2.4416 2.6611 2.0876 1.0262 1.0262 1.2799 1.2799
1.3260 0.8692 0.8692 0.9016 0.9016 0.6769 0.6769 0.6455 0.5840 0.5840
0.5254 0.5254 0.1289 0.3659 0.3439 0.1653 0.1694 0.3165 0.3026 0.2902
0.1961 0.2014 0.1982 0.2760 0.2727 0.2234 0.2397 0.2397 0.2450 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.33456214
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404190.26534346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37294783
PAW double counting = 61306.17058861 -59684.50874102
entropy T*S EENTRO = -0.00165180
eigenvalues EBANDS = -2571.43570065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.17276317 eV
energy without entropy = -415.17111137 energy(sigma->0) = -415.17221257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12100
total energy-change (2. order) : 0.2565101E-01 (-0.5263604E-03)
number of electron 674.0000010 magnetization -0.0039728
augmentation part 200.1785097 magnetization 0.0916395
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.022538 electrons x Angstroem
Tr[quadrupol] -14449.047221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.927429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32091E-01 rms(broyden)= 0.32088E-01
rms(prec ) = 0.33019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
23.7540 5.1294 2.4267 2.4267 2.6638 2.1695 1.0368 1.0368 1.5321 1.2860
1.2860 1.0485 0.8690 0.8690 0.8147 0.6863 0.6863 0.7064 0.5827 0.5827
0.5319 0.5319 0.1287 0.3908 0.3537 0.3427 0.1653 0.1694 0.3184 0.3020
0.2900 0.2784 0.1961 0.2014 0.1982 0.2232 0.2579 0.2396 0.2396 0.2436
0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57970631
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404204.46468673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43823994
PAW double counting = 61285.17048148 -59663.46656442
entropy T*S EENTRO = -0.00100832
eigenvalues EBANDS = -2555.56385560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14711216 eV
energy without entropy = -415.14610384 energy(sigma->0) = -415.14677606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.5831602E-01 (-0.2813822E-03)
number of electron 674.0000010 magnetization 0.1107875
augmentation part 200.1724279 magnetization 0.1533559
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.040024 electrons x Angstroem
Tr[quadrupol] -14448.490184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.646971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21742E-01 rms(broyden)= 0.21742E-01
rms(prec ) = 0.23008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
23.6569 6.7348 2.4213 2.4213 2.6306 2.2207 1.8919 1.0385 1.0385 1.2973
1.2973 1.1718 0.8703 0.8703 0.8229 0.8229 0.6693 0.6693 0.5931 0.5931
0.6237 0.5271 0.5271 0.1293 0.3669 0.3467 0.1654 0.3337 0.1694 0.3050
0.3050 0.2898 0.1961 0.2014 0.1981 0.2762 0.2232 0.2574 0.2394 0.2415
0.2415 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29921657
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404195.63389648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38013623
PAW double counting = 61291.62127720 -59669.92885147
entropy T*S EENTRO = -0.00121801
eigenvalues EBANDS = -2565.10266739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20542818 eV
energy without entropy = -415.20421017 energy(sigma->0) = -415.20502218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11126
total energy-change (2. order) :-0.6209165E-01 (-0.1532053E-03)
number of electron 674.0000010 magnetization 0.0600263
augmentation part 200.1659905 magnetization 0.0651675
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.045345 electrons x Angstroem
Tr[quadrupol] -14448.171449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 1.730641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21007E-01 rms(broyden)= 0.21007E-01
rms(prec ) = 0.22724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
23.7983 8.1969 2.4245 2.4245 2.5198 2.3763 2.0819 1.0449 1.0449 1.2867
1.2867 1.2915 0.8683 0.8683 0.8650 0.8650 0.6800 0.6800 0.5833 0.5833
0.6278 0.5301 0.5301 0.4537 0.1303 0.3648 0.3437 0.1654 0.1694 0.3246
0.3028 0.3028 0.2892 0.1961 0.2014 0.1981 0.2766 0.2229 0.2558 0.2397
0.2412 0.2412 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.38287328
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404191.62779271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32659621
PAW double counting = 61292.80479155 -59671.09699790
entropy T*S EENTRO = -0.00132339
eigenvalues EBANDS = -2569.21624205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26751983 eV
energy without entropy = -415.26619644 energy(sigma->0) = -415.26707870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10836
total energy-change (2. order) :-0.6495899E-01 (-0.7323900E-04)
number of electron 674.0000010 magnetization -0.0118415
augmentation part 200.1649514 magnetization -0.0080792
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.044837 electrons x Angstroem
Tr[quadrupol] -14448.009586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 1.577459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17327E-01 rms(broyden)= 0.17327E-01
rms(prec ) = 0.18621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
23.9806 9.5773 2.4081 2.4081 2.5671 2.5671 2.0700 1.0500 1.0500 1.4413
1.2925 1.2925 0.8760 0.8760 0.9325 0.9325 0.6962 0.6962 0.6371 0.6371
0.5826 0.5826 0.5247 0.5247 0.1277 0.3786 0.3633 0.3429 0.1654 0.1693
0.1961 0.2014 0.1982 0.3171 0.3037 0.2904 0.2904 0.2772 0.2227 0.2556
0.2485 0.2393 0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.22969309
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404189.63879980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26577329
PAW double counting = 61291.46877133 -59669.75094109
entropy T*S EENTRO = -0.00138807
eigenvalues EBANDS = -2571.06616274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33247881 eV
energy without entropy = -415.33109074 energy(sigma->0) = -415.33201612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.3990508E-01 (-0.4251978E-04)
number of electron 674.0000010 magnetization -0.0257293
augmentation part 200.1670764 magnetization -0.0145724
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.039509 electrons x Angstroem
Tr[quadrupol] -14447.965670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.272141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99998E-02 rms(broyden)= 0.99995E-02
rms(prec ) = 0.10957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
15.1662 9.0362 2.6444 2.6444 2.1758 2.1758 1.2150 1.2150 1.5649 1.0573
1.0573 0.8394 0.8394 0.9108 0.9108 0.6113 0.6113 0.5920 0.5920 0.5225
0.5225 0.1272 0.3906 0.1653 0.1694 0.1960 0.1997 0.3358 0.3358 0.3362
0.3131 0.3042 0.2837 0.2791 0.2215 0.2545 0.2545 0.2354 0.2408 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92438796
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404189.44980331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22898719
PAW double counting = 61292.06578281 -59670.35615350
entropy T*S EENTRO = -0.00133774
eigenvalues EBANDS = -2570.94482250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37238389 eV
energy without entropy = -415.37104615 energy(sigma->0) = -415.37193798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10694
total energy-change (2. order) :-0.1707785E-01 (-0.2308441E-04)
number of electron 674.0000010 magnetization 0.0291235
augmentation part 200.1680320 magnetization 0.0400846
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.033381 electrons x Angstroem
Tr[quadrupol] -14447.964541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.975215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59721E-02 rms(broyden)= 0.59717E-02
rms(prec ) = 0.72628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
15.3344 9.1902 2.8572 2.6271 2.1915 2.1915 1.6972 1.2108 1.2108 1.1285
0.9771 0.9771 0.8495 0.8495 0.8427 0.8427 0.6292 0.6292 0.5400 0.5400
0.5510 0.1315 0.4077 0.3635 0.1653 0.1695 0.3469 0.3279 0.3279 0.1960
0.2004 0.3071 0.3071 0.2226 0.2798 0.2767 0.2543 0.2543 0.2335 0.2406
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62747473
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404190.12865025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21669365
PAW double counting = 61293.35768265 -59671.65685920
entropy T*S EENTRO = -0.00132069
eigenvalues EBANDS = -2569.96505782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38946175 eV
energy without entropy = -415.38814106 energy(sigma->0) = -415.38902152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10572
total energy-change (2. order) :-0.7302042E-02 (-0.1244636E-04)
number of electron 674.0000010 magnetization 0.0357561
augmentation part 200.1679931 magnetization 0.0346563
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.029052 electrons x Angstroem
Tr[quadrupol] -14448.008037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.715563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50815E-02 rms(broyden)= 0.50812E-02
rms(prec ) = 0.64230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
15.5981 9.3234 3.1086 2.6374 2.1650 2.1650 1.9050 1.2411 1.2411 1.1907
0.8488 0.8488 0.9491 0.9491 0.9246 0.9246 0.6130 0.6130 0.5680 0.5680
0.5215 0.5215 0.1291 0.3904 0.3636 0.3405 0.3405 0.1653 0.1695 0.3130
0.3046 0.1959 0.2014 0.2900 0.2795 0.2228 0.2626 0.2548 0.2548 0.2323
0.2406 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36783043
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404190.75853848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21342421
PAW double counting = 61293.78516030 -59672.08405613
entropy T*S EENTRO = -0.00127825
eigenvalues EBANDS = -2570.07988105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39676379 eV
energy without entropy = -415.39548554 energy(sigma->0) = -415.39633770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9548
total energy-change (2. order) :-0.3039389E-02 (-0.8547894E-05)
number of electron 674.0000010 magnetization 0.0172357
augmentation part 200.1679613 magnetization 0.0124035
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.023659 electrons x Angstroem
Tr[quadrupol] -14448.045706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.679442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45886E-02 rms(broyden)= 0.45884E-02
rms(prec ) = 0.61586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3111
16.1062 9.3929 3.3411 2.6356 2.1676 2.1676 2.1188 1.2319 1.2319 1.2858
0.9887 0.9887 0.8650 0.8650 0.9189 0.9189 0.7445 0.6188 0.6188 0.5804
0.5323 0.5323 0.1316 0.4078 0.3865 0.1653 0.1695 0.3427 0.3427 0.3161
0.3161 0.3005 0.1961 0.2015 0.2215 0.2215 0.2840 0.2794 0.2569 0.2569
0.2467 0.2397 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.33171842
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404191.73791505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21407900
PAW double counting = 61294.44157807 -59672.74129319
entropy T*S EENTRO = -0.00128689
eigenvalues EBANDS = -2569.06725874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39980318 eV
energy without entropy = -415.39851629 energy(sigma->0) = -415.39937422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8087
total energy-change (2. order) :-0.1785340E-02 (-0.3852541E-05)
number of electron 674.0000010 magnetization 0.0140604
augmentation part 200.1678983 magnetization 0.0114909
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.018531 electrons x Angstroem
Tr[quadrupol] -14448.089983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.370711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34477E-02 rms(broyden)= 0.34475E-02
rms(prec ) = 0.47243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
16.2811 9.5524 3.6291 2.6337 2.1565 2.1565 2.2216 1.2718 1.2718 1.5604
0.8739 0.8739 1.0045 1.0045 0.9059 0.8826 0.8826 0.6106 0.6106 0.6170
0.5385 0.5385 0.4811 0.4122 0.1350 0.3682 0.1653 0.1695 0.3401 0.3296
0.3296 0.3098 0.3019 0.1963 0.2008 0.2205 0.2205 0.2815 0.2793 0.2567
0.2567 0.2452 0.2397 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02299308
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404192.97858146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21535440
PAW double counting = 61294.20519504 -59672.50377743
entropy T*S EENTRO = -0.00129262
eigenvalues EBANDS = -2567.52205472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40158852 eV
energy without entropy = -415.40029590 energy(sigma->0) = -415.40115765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7409
total energy-change (2. order) :-0.9063684E-03 (-0.2317752E-05)
number of electron 674.0000010 magnetization -0.0102617
augmentation part 200.1677023 magnetization -0.0123433
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.015074 electrons x Angstroem
Tr[quadrupol] -14448.128848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.115020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22136E-02 rms(broyden)= 0.22133E-02
rms(prec ) = 0.28855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
11.4423 6.3639 3.8632 2.3887 2.0566 1.3211 1.3211 1.6074 1.6074 1.2191
1.2191 1.0722 0.8513 0.8513 0.8118 0.8118 0.6063 0.6063 0.4982 0.4982
0.4874 0.4164 0.3845 0.3698 0.1486 0.1654 0.1694 0.1962 0.3297 0.3064
0.3064 0.2217 0.2217 0.2890 0.2742 0.2802 0.2580 0.2445 0.2435 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76730604
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404194.04503409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21673947
PAW double counting = 61293.77150215 -59672.06912654
entropy T*S EENTRO = -0.00128005
eigenvalues EBANDS = -2566.20317705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40249489 eV
energy without entropy = -415.40121483 energy(sigma->0) = -415.40206820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6590
total energy-change (2. order) :-0.2473128E-03 (-0.1156194E-05)
number of electron 674.0000010 magnetization -0.0031301
augmentation part 200.1675256 magnetization -0.0005500
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.012213 electrons x Angstroem
Tr[quadrupol] -14448.169006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.903355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11411E-02 rms(broyden)= 0.11405E-02
rms(prec ) = 0.13484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
11.7105 6.6932 3.9175 2.3769 2.0968 1.3081 1.3081 1.6589 1.6589 1.2165
1.2165 1.1806 0.8442 0.8442 0.7994 0.7994 0.7265 0.6636 0.4883 0.4883
0.4983 0.4983 0.1449 0.3988 0.3817 0.3693 0.1653 0.1694 0.3271 0.1962
0.3056 0.3056 0.2221 0.2221 0.2810 0.2810 0.2592 0.2592 0.2371 0.2430
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55564289
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404195.03452909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21829388
PAW double counting = 61293.59581075 -59671.89444377
entropy T*S EENTRO = -0.00128047
eigenvalues EBANDS = -2565.00281158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40274220 eV
energy without entropy = -415.40146173 energy(sigma->0) = -415.40231538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6515
total energy-change (2. order) :-0.4167300E-03 (-0.6427438E-06)
number of electron 674.0000010 magnetization -0.0013792
augmentation part 200.1675856 magnetization -0.0007226
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.011053 electrons x Angstroem
Tr[quadrupol] -14448.180788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.784599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10612E-02 rms(broyden)= 0.10606E-02
rms(prec ) = 0.11849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
11.7496 7.2412 3.8989 2.3671 2.1417 1.7028 1.7028 1.2897 1.2897 1.3898
1.1754 1.1754 0.8304 0.8304 0.8671 0.8671 0.8282 0.6442 0.5803 0.4948
0.4948 0.4890 0.4134 0.3975 0.1422 0.3642 0.1652 0.1695 0.1961 0.3265
0.3093 0.3093 0.2160 0.2232 0.2232 0.2806 0.2806 0.2738 0.2587 0.2475
0.2429 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43688786
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404195.49939773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21900372
PAW double counting = 61293.71800721 -59672.01798072
entropy T*S EENTRO = -0.00127652
eigenvalues EBANDS = -2564.41897793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40315893 eV
energy without entropy = -415.40188240 energy(sigma->0) = -415.40273342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5926
total energy-change (2. order) :-0.3348832E-03 (-0.4280971E-06)
number of electron 674.0000010 magnetization 0.0069610
augmentation part 200.1677265 magnetization 0.0071421
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.009932 electrons x Angstroem
Tr[quadrupol] -14448.194819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.675428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80039E-03 rms(broyden)= 0.79970E-03
rms(prec ) = 0.88125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
11.7871 7.3282 3.9504 2.4427 2.2870 1.2992 1.2992 1.7032 1.7032 1.4349
1.1866 1.1866 0.9764 0.8441 0.8441 0.8708 0.8708 0.6266 0.6266 0.4947
0.4947 0.4951 0.4951 0.4123 0.3932 0.1431 0.3645 0.1653 0.1694 0.3260
0.3088 0.3088 0.1917 0.1964 0.2221 0.2221 0.2808 0.2808 0.2655 0.2589
0.2466 0.2413 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32771771
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404195.96068232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21948130
PAW double counting = 61293.59603457 -59671.89639594
entropy T*S EENTRO = -0.00127829
eigenvalues EBANDS = -2563.84894602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40349381 eV
energy without entropy = -415.40221553 energy(sigma->0) = -415.40306772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6283
total energy-change (2. order) :-0.2676932E-03 (-0.3703694E-06)
number of electron 674.0000010 magnetization 0.0070972
augmentation part 200.1676976 magnetization 0.0056514
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.009168 electrons x Angstroem
Tr[quadrupol] -14448.205526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.623417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60378E-03 rms(broyden)= 0.60289E-03
rms(prec ) = 0.69057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
11.9071 7.3482 4.0384 2.6282 2.3256 1.2903 1.2903 1.6808 1.6808 1.7086
1.2187 1.2187 1.0658 0.8497 0.8497 0.8594 0.8594 0.7906 0.6307 0.5860
0.4998 0.4998 0.4913 0.4122 0.3980 0.1414 0.3663 0.1653 0.1695 0.1854
0.3258 0.3139 0.3042 0.3042 0.1962 0.2209 0.2209 0.2823 0.2778 0.2650
0.2585 0.2410 0.2459 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27570698
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404196.27832275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21972681
PAW double counting = 61293.43815013 -59671.73804033
entropy T*S EENTRO = -0.00127894
eigenvalues EBANDS = -2563.48027860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40376151 eV
energy without entropy = -415.40248257 energy(sigma->0) = -415.40333519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4670
total energy-change (2. order) :-0.2145437E-03 (-0.3234999E-06)
number of electron 674.0000010 magnetization 0.0061287
augmentation part 200.1676363 magnetization 0.0045238
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.008405 electrons x Angstroem
Tr[quadrupol] -14448.216633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.571562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57896E-03 rms(broyden)= 0.57803E-03
rms(prec ) = 0.65573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
11.9339 5.6593 3.2466 2.3552 2.2871 2.2871 1.5446 1.0329 0.7947 0.7947
0.8726 0.8726 0.8389 0.8389 0.7076 0.7076 0.7108 0.7108 0.5802 0.5252
0.1159 0.4316 0.4316 0.4000 0.3566 0.1652 0.1689 0.1848 0.1960 0.3238
0.3126 0.2227 0.2888 0.2349 0.2393 0.2472 0.2822 0.2699 0.2638 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22385285
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404196.59446806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22000470
PAW double counting = 61293.34769816 -59671.64712845
entropy T*S EENTRO = -0.00128210
eigenvalues EBANDS = -2563.11322833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40397605 eV
energy without entropy = -415.40269395 energy(sigma->0) = -415.40354868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4113
total energy-change (2. order) :-0.1075828E-03 (-0.1934950E-06)
number of electron 674.0000010 magnetization 0.0022357
augmentation part 200.1675996 magnetization 0.0007324
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.007990 electrons x Angstroem
Tr[quadrupol] -14448.223280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.543369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37976E-03 rms(broyden)= 0.37836E-03
rms(prec ) = 0.41655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
12.0498 5.6638 3.1620 2.5532 2.5105 2.5105 1.5851 1.2400 0.7919 0.7919
0.8909 0.8909 0.8903 0.8903 0.7024 0.7024 0.7203 0.7203 0.6281 0.5505
0.5217 0.1153 0.4153 0.3977 0.3581 0.1652 0.1688 0.1816 0.1961 0.3435
0.3231 0.3121 0.2225 0.2876 0.2800 0.2351 0.2392 0.2466 0.2676 0.2622
0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19565986
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404196.78578554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22022692
PAW double counting = 61293.33990350 -59671.63924665
entropy T*S EENTRO = -0.00128105
eigenvalues EBANDS = -2562.89413585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40408363 eV
energy without entropy = -415.40280259 energy(sigma->0) = -415.40365662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4610
total energy-change (2. order) :-0.8795530E-04 (-0.2229432E-06)
number of electron 674.0000010 magnetization 0.0019580
augmentation part 200.1676125 magnetization 0.0012787
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.007745 electrons x Angstroem
Tr[quadrupol] -14448.228343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.526695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24144E-03 rms(broyden)= 0.23923E-03
rms(prec ) = 0.27222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
12.1676 5.5814 3.0506 3.0506 2.4881 2.4881 1.5832 1.5832 0.8040 0.8040
0.9113 0.9113 0.9577 0.7121 0.7121 0.7763 0.7443 0.7443 0.6388 0.5658
0.5286 0.4280 0.4280 0.1117 0.3978 0.3555 0.1652 0.1688 0.1800 0.1959
0.3287 0.3103 0.3103 0.2221 0.2877 0.2800 0.2349 0.2676 0.2622 0.2392
0.2465 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17898599
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404196.92614957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22023348
PAW double counting = 61293.27353379 -59671.57275523
entropy T*S EENTRO = -0.00127980
eigenvalues EBANDS = -2562.73731544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40417159 eV
energy without entropy = -415.40289179 energy(sigma->0) = -415.40374499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4686
total energy-change (2. order) :-0.3761773E-04 (-0.1806081E-06)
number of electron 674.0000010 magnetization 0.0013044
augmentation part 200.1676278 magnetization 0.0006491
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.009506 electrons x Angstroem
Tr[quadrupol] -14448.213944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.249355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17317E-02 rms(broyden)= 0.17313E-02
rms(prec ) = 0.25450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
12.2232 5.5788 3.1186 3.1186 2.4524 2.4524 1.6155 1.6155 1.0480 0.8039
0.8039 0.9122 0.9122 0.7919 0.7919 0.7619 0.7619 0.6781 0.6781 0.0076
0.5618 0.5618 0.5044 0.4680 0.3968 0.3682 0.1651 0.1691 0.1791 0.1956
0.3457 0.3181 0.3105 0.3105 0.2894 0.2225 0.2789 0.2684 0.2353 0.2599
0.2394 0.2465 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90164455
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404197.04943413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22039636
PAW double counting = 61293.24233708 -59671.54155489
entropy T*S EENTRO = -0.00127020
eigenvalues EBANDS = -2562.33690317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40420920 eV
energy without entropy = -415.40293901 energy(sigma->0) = -415.40378581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2950
total energy-change (2. order) :-0.1188348E-04 (-0.3551665E-07)
number of electron 674.0000010 magnetization 0.0011931
augmentation part 200.1676393 magnetization 0.0006815
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.010111 electrons x Angstroem
Tr[quadrupol] -14448.204273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.054049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18354E-02 rms(broyden)= 0.18351E-02
rms(prec ) = 0.27170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
12.2513 5.6156 3.1578 3.1578 2.4670 2.4670 1.6392 1.6392 1.1120 0.9152
0.9152 0.7724 0.7724 0.9988 0.8550 0.0022 0.8089 0.7211 0.7211 0.5951
0.5951 0.5965 0.5524 0.4918 0.3974 0.1650 0.1690 0.1784 0.3661 0.1958
0.3282 0.3282 0.3244 0.3183 0.2213 0.2948 0.2918 0.2787 0.2707 0.2349
0.2390 0.2585 0.2464 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70633889
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404197.05718397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22037559
PAW double counting = 61293.24392803 -59671.54333350
entropy T*S EENTRO = -0.00126885
eigenvalues EBANDS = -2562.13365246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40422109 eV
energy without entropy = -415.40295224 energy(sigma->0) = -415.40379814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2242
total energy-change (2. order) :-0.2457105E-05 (-0.2610634E-08)
number of electron 674.0000010 magnetization 0.0011931
augmentation part 200.1676393 magnetization 0.0006815
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.010237 electrons x Angstroem
Tr[quadrupol] -14448.200143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.036905 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61538458
Ewald energy TEWEN = 354312.20994187
-Hartree energ DENC = -404197.05107583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22035287
PAW double counting = 61293.24350831 -59671.54291948
entropy T*S EENTRO = -0.00126979
eigenvalues EBANDS = -2562.04877939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40422355 eV
energy without entropy = -415.40295376 energy(sigma->0) = -415.40380028
--------------------------------------------------------------------------------------------------------
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 -73.9084 2 -73.8973 3 -73.9090 4 -73.9001 5 -73.9057
6 -73.8963 7 -73.9028 8 -73.9019 9 -73.9087 10 -73.9015
11 -73.9082 12 -73.9033 13 -73.9046 14 -73.9076 15 -73.9058
16 -73.9019 17 -74.4312 18 -74.4285 19 -74.4212 20 -74.4242
21 -74.4181 22 -74.4249 23 -74.4168 24 -74.4284 25 -74.4241
26 -74.4219 27 -74.4231 28 -74.4269 29 -74.4290 30 -74.4340
31 -74.4213 32 -74.4328 33 -74.4446 34 -74.4277 35 -74.4572
36 -74.4379 37 -74.4211 38 -74.4257 39 -74.4262 40 -74.4392
41 -74.4159 42 -74.4169 43 -74.4168 44 -74.4140 45 -74.4135
46 -74.4273 47 -74.4652 48 -74.4162 49 -73.9285 50 -73.9052
51 -73.9410 52 -73.8946 53 -73.9723 54 -73.9027 55 -73.9193
56 -73.9306 57 -73.9130 58 -73.9102 59 -73.9301 60 -73.8926
61 -73.9334 62 -73.9045 63 -73.9175 64 -73.9345 65 -38.5506
66 -40.3418 67 -39.8371 68 -40.3533 69 -77.2390 70 -76.5290
71 -76.0156 72 -75.9731 73 -94.8824
E-fermi : -0.2578 XC(G=0): -5.1510 alpha+bet : -5.3839
Fermi energy: -0.2577825516
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9857 1.00000
2 -21.0858 1.00000
3 -20.7497 1.00000
4 -20.0017 1.00000
5 -11.0890 1.00000
6 -9.8605 1.00000
7 -9.2946 1.00000
8 -8.8156 1.00000
9 -8.4957 1.00000
10 -8.0281 1.00000
11 -8.0228 1.00000
12 -8.0219 1.00000
13 -8.0147 1.00000
14 -8.0126 1.00000
15 -8.0107 1.00000
16 -7.4015 1.00000
17 -7.3341 1.00000
18 -7.0965 1.00000
19 -7.0897 1.00000
20 -7.0881 1.00000
21 -6.9997 1.00000
22 -6.9533 1.00000
23 -6.9488 1.00000
24 -6.9453 1.00000
25 -6.9383 1.00000
26 -6.9349 1.00000
27 -6.9274 1.00000
28 -6.9250 1.00000
29 -6.9203 1.00000
30 -6.8131 1.00000
31 -6.6814 1.00000
32 -6.4881 1.00000
33 -6.4848 1.00000
34 -6.4839 1.00000
35 -6.3336 1.00000
36 -6.2282 1.00000
37 -6.1870 1.00000
38 -6.1846 1.00000
39 -6.1816 1.00000
40 -6.1800 1.00000
41 -6.1762 1.00000
42 -6.1740 1.00000
43 -6.1730 1.00000
44 -6.1710 1.00000
45 -6.1688 1.00000
46 -6.1673 1.00000
47 -6.1669 1.00000
48 -6.1646 1.00000
49 -6.1624 1.00000
50 -6.1497 1.00000
51 -6.0813 1.00000
52 -6.0754 1.00000
53 -6.0664 1.00000
54 -6.0280 1.00000
55 -6.0194 1.00000
56 -6.0146 1.00000
57 -6.0126 1.00000
58 -6.0120 1.00000
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60 -5.8928 1.00000
61 -5.8240 1.00000
62 -5.8200 1.00000
63 -5.8166 1.00000
64 -5.8148 1.00000
65 -5.8085 1.00000
66 -5.7633 1.00000
67 -5.6955 1.00000
68 -5.6939 1.00000
69 -5.6918 1.00000
70 -5.6914 1.00000
71 -5.6872 1.00000
72 -5.6788 1.00000
73 -5.4093 1.00000
74 -5.3486 1.00000
75 -5.3461 1.00000
76 -5.3436 1.00000
77 -5.3410 1.00000
78 -5.3395 1.00000
79 -5.3131 1.00000
80 -5.2529 1.00000
81 -5.2452 1.00000
82 -5.2211 1.00000
83 -5.2008 1.00000
84 -5.1842 1.00000
85 -5.1822 1.00000
86 -5.1754 1.00000
87 -5.1697 1.00000
88 -5.1578 1.00000
89 -5.1452 1.00000
90 -5.1440 1.00000
91 -5.1408 1.00000
92 -5.1389 1.00000
93 -5.1357 1.00000
94 -5.1160 1.00000
95 -4.7511 1.00000
96 -4.7399 1.00000
97 -4.7363 1.00000
98 -4.7261 1.00000
99 -4.7244 1.00000
100 -4.7222 1.00000
101 -4.6828 1.00000
102 -4.6805 1.00000
103 -4.6779 1.00000
104 -4.6753 1.00000
105 -4.6728 1.00000
106 -4.6711 1.00000
107 -4.6677 1.00000
108 -4.6658 1.00000
109 -4.6652 1.00000
110 -4.6634 1.00000
111 -4.6573 1.00000
112 -4.6420 1.00000
113 -4.5461 1.00000
114 -4.5386 1.00000
115 -4.5371 1.00000
116 -4.5345 1.00000
117 -4.5342 1.00000
118 -4.5291 1.00000
119 -4.2973 1.00000
120 -4.2650 1.00000
121 -4.2576 1.00000
122 -4.2501 1.00000
123 -4.2449 1.00000
124 -4.2388 1.00000
125 -4.2365 1.00000
126 -4.2336 1.00000
127 -4.2317 1.00000
128 -4.1656 1.00000
129 -4.1617 1.00000
130 -4.1548 1.00000
131 -4.1185 1.00000
132 -4.0991 1.00000
133 -4.0908 1.00000
134 -4.0883 1.00000
135 -4.0873 1.00000
136 -4.0831 1.00000
137 -4.0797 1.00000
138 -3.9900 1.00000
139 -3.9511 1.00000
140 -3.9479 1.00000
141 -3.9412 1.00000
142 -3.9384 1.00000
143 -3.9347 1.00000
144 -3.9287 1.00000
145 -3.9234 1.00000
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148 -3.8108 1.00000
149 -3.8101 1.00000
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159 -3.6098 1.00000
160 -3.4610 1.00000
161 -3.4557 1.00000
162 -3.4545 1.00000
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165 -3.4448 1.00000
166 -3.3619 1.00000
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170 -3.3418 1.00000
171 -3.3347 1.00000
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175 -3.2826 1.00000
176 -3.2756 1.00000
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185 -3.2475 1.00000
186 -3.2447 1.00000
187 -3.2431 1.00000
188 -3.2420 1.00000
189 -3.2384 1.00000
190 -3.2341 1.00000
191 -3.2289 1.00000
192 -3.2250 1.00000
193 -3.1862 1.00000
194 -3.1351 1.00000
195 -3.1261 1.00000
196 -3.1175 1.00000
197 -3.1166 1.00000
198 -3.1089 1.00000
199 -3.1009 1.00000
200 -3.0727 1.00000
201 -3.0629 1.00000
202 -3.0553 1.00000
203 -3.0485 1.00000
204 -3.0343 1.00000
205 -3.0166 1.00000
206 -2.9829 1.00000
207 -2.9694 1.00000
208 -2.9587 1.00000
209 -2.9565 1.00000
210 -2.9414 1.00000
211 -2.9343 1.00000
212 -2.9306 1.00000
213 -2.9158 1.00000
214 -2.8952 1.00000
215 -2.7564 1.00000
216 -2.6700 1.00000
217 -2.5581 1.00000
218 -2.5545 1.00000
219 -2.5507 1.00000
220 -2.5477 1.00000
221 -2.5399 1.00000
222 -2.5376 1.00000
223 -2.5222 1.00000
224 -2.4897 1.00000
225 -2.4886 1.00000
226 -2.4849 1.00000
227 -2.4818 1.00000
228 -2.4796 1.00000
229 -2.4520 1.00000
230 -2.4282 1.00000
231 -2.4243 1.00000
232 -2.4163 1.00000
233 -2.3970 1.00000
234 -2.3644 1.00000
235 -2.3512 1.00000
236 -2.3087 1.00000
237 -2.2865 1.00000
238 -2.2805 1.00000
239 -2.2779 1.00000
240 -2.2702 1.00000
241 -2.2669 1.00000
242 -2.2634 1.00000
243 -2.1970 1.00000
244 -2.1897 1.00000
245 -2.1862 1.00000
246 -2.1808 1.00000
247 -2.1197 1.00000
248 -2.0471 1.00000
249 -1.9155 1.00000
250 -1.8951 1.00000
251 -1.8947 1.00000
252 -1.8875 1.00000
253 -1.8837 1.00000
254 -1.8751 1.00000
255 -1.8458 1.00000
256 -1.8278 1.00000
257 -1.8141 1.00000
258 -1.8082 1.00000
259 -1.8044 1.00000
260 -1.8024 1.00000
261 -1.7985 1.00000
262 -1.7916 1.00000
263 -1.7736 1.00000
264 -1.7726 1.00000
265 -1.7671 1.00000
266 -1.7667 1.00000
267 -1.7660 1.00000
268 -1.7475 1.00000
269 -1.6073 1.00000
270 -1.5957 1.00000
271 -1.5942 1.00000
272 -1.5867 1.00000
273 -1.5829 1.00000
274 -1.5790 1.00000
275 -1.5443 1.00000
276 -1.5314 1.00000
277 -1.5268 1.00000
278 -1.5239 1.00000
279 -1.5088 1.00000
280 -1.4839 1.00000
281 -1.4815 1.00000
282 -1.4733 1.00000
283 -1.4690 1.00000
284 -1.4632 1.00000
285 -1.4484 1.00000
286 -1.4393 1.00000
287 -1.4149 1.00000
288 -1.3235 1.00000
289 -1.3209 1.00000
290 -1.3146 1.00000
291 -1.3135 1.00000
292 -1.3101 1.00000
293 -1.3053 1.00000
294 -1.2859 1.00000
295 -1.2033 1.00000
296 -1.2011 1.00000
297 -1.1964 1.00000
298 -1.0262 1.00000
299 -1.0167 1.00000
300 -0.9844 1.00000
301 -0.7975 1.00000
302 -0.7958 1.00000
303 -0.7926 1.00000
304 -0.7910 1.00000
305 -0.7876 1.00000
306 -0.7853 1.00000
307 -0.7275 1.00000
308 -0.7250 1.00000
309 -0.6399 1.00000
310 -0.6074 1.00000
311 -0.5940 1.00000
312 -0.5928 1.00000
313 -0.5878 1.00000
314 -0.5682 1.00000
315 -0.5443 1.00000
316 -0.4803 1.00000
317 -0.4608 1.00000
318 -0.4309 1.00001
319 -0.3896 1.00061
320 -0.3883 1.00070
321 -0.3851 1.00094
322 -0.2833 0.87542
323 -0.2715 0.72216
324 -0.2270 0.07298
325 -0.2243 0.05108
326 -0.2214 0.03107
327 -0.2188 0.01518
328 -0.2167 0.00459
329 -0.2154 -0.00144
330 -0.2131 -0.01039
331 -0.2119 -0.01427
332 -0.2092 -0.02195
333 -0.2035 -0.03193
334 -0.1993 -0.03494
335 -0.1963 -0.03546
336 -0.1583 -0.00825
337 -0.1573 -0.00774
338 -0.1537 -0.00610
339 -0.0169 -0.00000
340 0.0006 -0.00000
341 0.0143 -0.00000
342 0.0212 -0.00000
343 0.0228 -0.00000
344 0.0239 -0.00000
345 0.0258 -0.00000
346 0.0357 -0.00000
347 0.0389 -0.00000
348 0.0423 -0.00000
349 0.0474 -0.00000
350 0.0489 -0.00000
351 0.0508 -0.00000
352 0.0590 -0.00000
353 0.1301 -0.00000
354 0.3267 -0.00000
355 0.3271 -0.00000
356 0.3288 -0.00000
357 0.3575 -0.00000
358 0.3578 -0.00000
359 0.3586 -0.00000
360 0.4253 -0.00000
361 0.6837 -0.00000
362 0.6967 -0.00000
363 0.7262 -0.00000
364 1.4686 0.00000
365 1.8083 0.00000
366 1.8101 0.00000
367 1.8109 0.00000
368 1.8131 0.00000
369 1.8141 0.00000
370 1.8162 0.00000
371 2.0538 0.00000
372 2.0680 0.00000
373 2.1178 0.00000
374 2.1228 0.00000
375 2.1309 0.00000
376 2.1477 0.00000
377 2.1645 0.00000
378 2.1657 0.00000
379 2.2699 0.00000
380 2.3357 0.00000
381 2.3428 0.00000
382 2.3487 0.00000
383 2.3526 0.00000
384 2.3758 0.00000
385 2.4209 0.00000
386 2.4748 0.00000
387 2.4866 0.00000
388 2.4922 0.00000
389 2.8185 0.00000
390 2.8257 0.00000
391 2.8399 0.00000
392 3.3876 0.00000
393 3.4306 0.00000
394 3.4529 0.00000
395 3.4793 0.00000
396 3.5011 0.00000
397 3.5365 0.00000
398 3.9323 0.00000
399 4.3000 0.00000
400 4.3610 0.00000
401 4.4429 0.00000
402 4.4544 0.00000
403 4.5525 0.00000
404 4.7553 0.00000
405 5.0361 0.00000
406 5.1627 0.00000
407 5.2210 0.00000
408 5.2515 0.00000
409 5.2977 0.00000
410 5.3370 0.00000
411 5.3506 0.00000
412 5.3855 0.00000
413 5.4196 0.00000
414 5.5781 0.00000
415 5.6879 0.00000
416 5.6990 0.00000
417 5.7772 0.00000
418 5.7877 0.00000
419 5.8441 0.00000
420 5.8950 0.00000
421 5.9164 0.00000
422 6.0034 0.00000
423 6.1928 0.00000
424 6.2710 0.00000
425 6.3429 0.00000
426 6.3617 0.00000
427 6.3855 0.00000
428 6.3939 0.00000
429 6.4923 0.00000
430 6.5307 0.00000
431 6.7122 0.00000
432 6.7896 0.00000
433 6.8131 0.00000
434 6.8482 0.00000
435 6.8746 0.00000
436 6.9456 0.00000
437 7.0059 0.00000
438 7.0922 0.00000
439 7.1043 0.00000
440 7.1333 0.00000
441 7.1778 0.00000
442 7.2010 0.00000
443 7.2778 0.00000
444 7.3417 0.00000
445 7.3614 0.00000
446 7.4306 0.00000
447 7.4702 0.00000
448 7.5200 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.9856 1.00000
2 -21.0857 1.00000
3 -20.7496 1.00000
4 -20.0016 1.00000
5 -11.0889 1.00000
6 -9.6177 1.00000
7 -9.2941 1.00000
8 -8.9374 1.00000
9 -8.8123 1.00000
10 -8.3265 1.00000
11 -8.3221 1.00000
12 -8.2564 1.00000
13 -7.6209 1.00000
14 -7.4370 1.00000
15 -7.4335 1.00000
16 -7.3061 1.00000
17 -7.1735 1.00000
18 -7.1114 1.00000
19 -7.1021 1.00000
20 -7.0976 1.00000
21 -7.0881 1.00000
22 -6.9283 1.00000
23 -6.9187 1.00000
24 -6.8662 1.00000
25 -6.8550 1.00000
26 -6.7617 1.00000
27 -6.7606 1.00000
28 -6.7248 1.00000
29 -6.7054 1.00000
30 -6.6937 1.00000
31 -6.6854 1.00000
32 -6.5913 1.00000
33 -6.5857 1.00000
34 -6.5495 1.00000
35 -6.4792 1.00000
36 -6.4773 1.00000
37 -6.4653 1.00000
38 -6.3787 1.00000
39 -6.3642 1.00000
40 -6.3595 1.00000
41 -6.3385 1.00000
42 -6.3308 1.00000
43 -6.3125 1.00000
44 -6.2270 1.00000
45 -6.2198 1.00000
46 -6.2096 1.00000
47 -6.1704 1.00000
48 -6.1177 1.00000
49 -6.1115 1.00000
50 -6.0510 1.00000
51 -6.0479 1.00000
52 -6.0327 1.00000
53 -6.0169 1.00000
54 -6.0058 1.00000
55 -5.9917 1.00000
56 -5.9869 1.00000
57 -5.9708 1.00000
58 -5.9573 1.00000
59 -5.9551 1.00000
60 -5.9483 1.00000
61 -5.9441 1.00000
62 -5.9430 1.00000
63 -5.9386 1.00000
64 -5.8655 1.00000
65 -5.8564 1.00000
66 -5.8185 1.00000
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73 -5.6074 1.00000
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76 -5.5318 1.00000
77 -5.5282 1.00000
78 -5.4306 1.00000
79 -5.4069 1.00000
80 -5.3605 1.00000
81 -5.2933 1.00000
82 -5.2741 1.00000
83 -5.2310 1.00000
84 -5.2273 1.00000
85 -5.1827 1.00000
86 -5.1691 1.00000
87 -5.1492 1.00000
88 -5.0787 1.00000
89 -5.0708 1.00000
90 -5.0562 1.00000
91 -5.0509 1.00000
92 -5.0122 1.00000
93 -5.0090 1.00000
94 -4.9878 1.00000
95 -4.9754 1.00000
96 -4.9427 1.00000
97 -4.8884 1.00000
98 -4.8848 1.00000
99 -4.8295 1.00000
100 -4.8224 1.00000
101 -4.7832 1.00000
102 -4.7790 1.00000
103 -4.7591 1.00000
104 -4.7495 1.00000
105 -4.7428 1.00000
106 -4.7078 1.00000
107 -4.7041 1.00000
108 -4.6316 1.00000
109 -4.6269 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.79997
E6 (eV) : -19.9979
E8 (eV) : -17.8020
% 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 389836.85064389132.80953************ -355.98975 -98.39760 52.24745
Hartree400049.48390399475.99442************ -259.48773 -110.82693 68.42833
E(xc) -2990.29751 -2990.63176 -3009.09755 -0.37299 -0.03894 -0.03001
Local ************************807810.75271 603.99841 211.37250 -124.12737
n-local 308.86095 307.29439 242.14814 0.45383 2.63973 -0.73498
augment 3335.88850 3336.52361 3450.89802 0.19315 -1.32905 -0.14118
Kinetic 9857.16169 9854.79817 10164.93911 11.36846 -6.21716 4.16954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.72159 -39.57175 -26.71426 -0.03969 0.01119 -0.00689
-------------------------------------------------------------------------------------
Total -67.64399 -68.10048 -0.06115 0.12369 -2.78625 -0.19510
in kB -35.04344 -35.27993 -0.03168 0.06408 -1.44344 -0.10107
external pressure = -23.45 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449240 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
-----------------------------------------------------------------------------------------------
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0.100E+01 0.105E+01 0.107E+04 -.101E+01 -.107E+01 -.107E+04 0.215E-01 0.169E-02 -.408E+00 -.120E-02 0.738E-03 0.123E+00
0.310E+01 -.640E+01 0.107E+04 -.310E+01 0.636E+01 -.107E+04 -.546E-02 0.516E-01 -.407E+00 -.745E-03 0.232E-02 0.123E+00
-.351E+01 0.381E+01 0.107E+04 0.350E+01 -.379E+01 -.107E+04 0.104E-01 -.232E-01 -.416E+00 0.114E-02 -.269E-02 0.123E+00
-.321E+00 0.309E-01 0.106E+04 0.304E+00 -.243E-01 -.106E+04 0.131E-01 0.254E-02 -.435E+00 0.121E-02 -.855E-03 0.122E+00
-.228E+01 0.628E+01 0.107E+04 0.220E+01 -.628E+01 -.107E+04 0.103E+00 -.198E-01 -.409E+00 0.670E-03 -.223E-02 0.123E+00
0.273E+00 -.431E+01 0.106E+04 -.245E+00 0.422E+01 -.106E+04 -.284E-01 0.107E+00 -.490E+00 -.710E-03 0.311E-03 0.124E+00
0.109E+02 0.210E+02 -.747E+03 -.108E+02 -.210E+02 0.747E+03 -.486E-01 -.667E-01 0.200E+00 -.130E-02 -.159E-03 0.124E+00
0.180E+02 -.586E+01 -.740E+03 -.180E+02 0.586E+01 0.739E+03 -.110E-01 -.131E-02 0.267E+00 -.597E-03 0.108E-02 0.125E+00
0.138E+02 0.120E+02 -.773E+03 -.137E+02 -.120E+02 0.773E+03 -.829E-01 -.470E-01 0.229E+00 -.533E-03 -.436E-03 0.123E+00
0.366E+01 -.321E+01 -.764E+03 -.372E+01 0.318E+01 0.763E+03 0.421E-01 0.289E-01 0.375E+00 0.177E-02 -.147E-03 0.123E+00
0.200E+01 0.156E+02 -.772E+03 -.195E+01 -.156E+02 0.771E+03 -.680E-01 -.180E-01 0.393E+00 0.117E-02 -.826E-03 0.122E+00
-.415E+01 -.604E+01 -.775E+03 0.413E+01 0.604E+01 0.774E+03 0.206E-01 0.110E-02 0.413E+00 0.133E-02 0.732E-03 0.122E+00
0.397E+01 0.712E+01 -.773E+03 -.396E+01 -.716E+01 0.773E+03 -.218E-02 0.437E-01 0.406E+00 -.107E-02 0.741E-03 0.123E+00
0.775E+01 -.793E+01 -.767E+03 -.773E+01 0.799E+01 0.767E+03 -.199E-01 -.466E-01 0.390E+00 0.161E-02 0.448E-03 0.123E+00
-.184E+02 -.790E+01 -.755E+03 0.184E+02 0.784E+01 0.754E+03 0.464E-01 0.606E-01 0.347E+00 0.701E-03 -.213E-03 0.122E+00
-.128E+02 0.175E+02 -.742E+03 0.129E+02 -.175E+02 0.742E+03 -.309E-01 -.207E-01 0.463E+00 0.578E-03 -.188E-02 0.123E+00
-.411E+01 -.107E+02 -.729E+03 0.416E+01 0.107E+02 0.728E+03 -.285E-01 0.320E-01 0.142E+00 -.189E-02 0.110E-02 0.124E+00
-.106E+02 0.722E+01 -.768E+03 0.105E+02 -.725E+01 0.768E+03 0.464E-01 0.106E-01 0.432E+00 0.127E-02 -.229E-02 0.122E+00
-.767E+01 -.186E+02 -.760E+03 0.767E+01 0.186E+02 0.760E+03 0.767E-02 0.727E-02 0.443E+00 -.170E-02 0.177E-02 0.122E+00
-.186E+01 -.228E+01 -.774E+03 0.182E+01 0.230E+01 0.774E+03 0.524E-01 -.190E-01 0.421E+00 -.131E-02 0.129E-03 0.122E+00
0.422E+01 -.236E+02 -.763E+03 -.422E+01 0.235E+02 0.763E+03 -.539E-02 0.103E+00 0.237E+00 -.125E-02 0.139E-02 0.123E+00
-.436E+01 0.613E+01 -.774E+03 0.434E+01 -.607E+01 0.774E+03 0.296E-01 -.556E-01 0.399E+00 0.122E-02 -.140E-02 0.122E+00
0.168E+02 0.660E+02 -.241E+04 -.168E+02 -.668E+02 0.241E+04 -.138E+00 0.772E+00 0.187E+01 -.161E-02 -.861E-04 0.393E-01
0.302E+02 0.693E+02 -.259E+04 -.301E+02 -.695E+02 0.259E+04 -.413E-01 0.152E+00 0.106E+01 -.251E-03 0.783E-03 0.382E-01
0.812E+02 0.630E+02 -.250E+04 -.818E+02 -.641E+02 0.250E+04 0.592E+00 0.992E+00 0.258E+01 -.378E-03 0.925E-03 0.387E-01
-.158E+02 0.812E+02 -.259E+04 0.158E+02 -.811E+02 0.259E+04 -.485E-01 -.911E-01 0.713E+00 0.510E-03 -.949E-03 0.365E-01
0.293E+02 -.939E+02 -.245E+04 -.288E+02 0.949E+02 0.245E+04 -.518E+00 -.106E+01 0.215E+01 -.170E-02 0.259E-03 0.396E-01
0.115E+02 -.254E+02 -.262E+04 -.116E+02 0.255E+02 0.262E+04 0.937E-01 -.110E+00 0.925E+00 0.343E-03 -.642E-03 0.368E-01
0.546E+02 -.326E+02 -.257E+04 -.550E+02 0.328E+02 0.257E+04 0.395E+00 -.232E+00 0.120E+01 0.159E-02 -.150E-03 0.391E-01
0.823E+01 0.840E+01 -.263E+04 -.824E+01 -.835E+01 0.263E+04 0.627E-02 -.332E-01 0.103E+01 0.163E-02 -.485E-04 0.379E-01
0.149E+02 0.201E+02 -.263E+04 -.149E+02 -.203E+02 0.263E+04 0.513E-01 0.158E+00 0.106E+01 -.564E-03 0.968E-03 0.373E-01
-.606E+00 0.144E+02 -.262E+04 0.436E+00 -.144E+02 0.261E+04 0.153E+00 0.152E-01 0.107E+01 0.151E-02 -.495E-03 0.376E-01
-.299E+02 0.222E+02 -.262E+04 0.298E+02 -.223E+02 0.262E+04 0.243E-01 0.107E-01 0.102E+01 0.301E-03 -.873E-03 0.368E-01
-.952E+02 0.261E+02 -.253E+04 0.954E+02 -.262E+02 0.253E+04 -.306E-01 0.147E+00 0.537E+00 0.472E-03 -.126E-02 0.373E-01
-.152E+02 -.272E+02 -.263E+04 0.152E+02 0.272E+02 0.263E+04 0.145E-01 0.697E-01 0.980E+00 -.259E-03 0.101E-02 0.381E-01
-.524E+02 -.967E+02 -.249E+04 0.528E+02 0.970E+02 0.249E+04 -.392E+00 -.145E+00 0.104E+00 -.148E-02 0.316E-03 0.390E-01
-.471E+01 -.590E+02 -.262E+04 0.482E+01 0.591E+02 0.261E+04 -.115E+00 -.386E-01 0.957E+00 -.171E-02 0.396E-03 0.371E-01
-.413E+02 -.327E+02 -.261E+04 0.412E+02 0.327E+02 0.261E+04 0.997E-01 0.581E-01 0.946E+00 0.161E-02 -.181E-03 0.384E-01
-.289E+02 0.518E+02 -.261E+03 0.286E+02 -.511E+02 0.262E+03 -.519E+00 0.120E+01 0.817E+00 -.818E-04 0.867E-04 -.315E-02
-.593E+02 -.715E+02 -.277E+03 0.636E+02 0.764E+02 0.273E+03 -.432E+01 -.514E+01 0.269E+01 -.171E-03 -.421E-04 -.294E-02
-.306E+02 0.349E+02 -.318E+03 0.375E+02 -.384E+02 0.320E+03 -.688E+01 0.354E+01 -.263E+01 -.349E-03 0.217E-03 -.337E-02
0.170E+02 -.948E+02 -.330E+03 -.169E+02 0.103E+03 0.333E+03 -.273E+00 -.811E+01 -.232E+01 0.190E-04 -.452E-03 -.345E-02
-.163E+02 -.572E+02 -.167E+04 -.825E+01 0.428E+02 0.168E+04 0.255E+02 0.140E+02 -.332E+01 -.877E-03 -.618E-04 -.190E-01
0.180E+03 -.957E+00 -.184E+04 -.214E+03 -.212E+02 0.182E+04 0.337E+02 0.218E+02 0.176E+02 0.245E-03 0.212E-03 -.201E-01
-.213E+03 0.259E+03 -.166E+04 0.236E+03 -.292E+03 0.166E+04 -.224E+02 0.333E+02 0.106E+01 -.742E-03 0.907E-03 -.204E-01
0.258E+03 0.803E+01 -.167E+04 -.304E+03 -.121E+02 0.168E+04 0.477E+02 0.409E+01 -.779E+01 0.447E-03 0.212E-03 -.213E-01
-.167E+03 -.190E+03 -.173E+04 0.170E+03 0.198E+03 0.174E+04 -.348E+01 -.980E+01 -.875E+01 -.526E-03 -.299E-03 -.208E-01
-----------------------------------------------------------------------------------------------
-.691E+02 -.555E+02 -.319E+01 -.853E-13 -.568E-13 0.705E-11 0.691E+02 0.554E+02 -.181E+01 -.200E-02 0.863E-03 0.500E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00407 6.36659 0.02696 -0.006505 -0.000990 0.011853
9.61875 8.76584 0.02228 0.001023 0.003571 0.002389
8.23384 6.36611 0.03000 0.004100 0.008058 0.010417
6.84751 8.76683 0.02692 -0.003633 -0.001407 0.021660
12.39090 3.96417 0.02962 -0.000830 0.005771 0.016220
11.00523 1.56462 0.02913 0.007105 -0.004236 0.037198
9.61934 3.96556 0.02653 -0.001841 0.005819 0.020893
2.68884 1.56583 0.02658 0.009357 0.002881 0.010325
15.16273 8.76657 0.03209 0.000867 -0.000501 0.024071
13.77536 6.36602 0.02843 -0.004374 0.003995 0.004057
12.38963 8.76596 0.02749 -0.000132 0.004003 0.009669
5.46159 6.36565 0.02982 0.005097 0.004632 0.008857
8.23323 1.56398 0.02815 -0.002462 0.003976 0.023256
6.84755 3.96511 0.03060 0.004340 0.000092 0.013868
5.46112 1.56470 0.02965 -0.007538 -0.004670 0.008594
4.07519 3.96470 0.02877 0.000149 -0.000884 0.010828
12.38959 7.16302 2.32423 0.001746 0.002094 -0.030578
11.00484 4.76313 2.32456 -0.016937 -0.008883 -0.009706
9.61892 7.16517 2.32741 0.002413 -0.007725 -0.039853
13.77965 4.76283 2.32766 -0.020872 -0.004232 -0.057756
11.00337 9.56379 2.32477 0.013330 0.000168 -0.027180
4.07786 2.36608 2.32967 0.011064 -0.013032 -0.028094
8.23498 9.56583 2.31935 -0.001842 -0.008621 -0.019228
12.39768 2.36630 2.33185 -0.015036 -0.019005 -0.038662
8.23043 4.76545 2.32798 0.024469 -0.024207 -0.021223
6.84654 7.16162 2.32881 0.011260 0.002411 -0.045770
5.46030 4.76317 2.32954 0.013212 -0.013203 -0.079445
15.16325 7.15926 2.32768 -0.009215 0.018594 -0.056065
9.61995 2.36331 2.32533 -0.003103 -0.000953 -0.001010
13.77578 9.56443 2.32756 -0.002914 0.008049 -0.017068
6.84299 2.36469 2.32824 0.030565 -0.014527 -0.020207
16.54950 9.55854 2.33172 -0.001618 0.014456 -0.019533
5.46519 3.15993 4.58969 0.002923 -0.020998 -0.051058
4.07385 5.55884 4.57422 -0.006494 -0.007064 -0.063667
2.69518 3.15862 4.59282 -0.038987 -0.017854 -0.056487
12.38530 5.55508 4.57648 -0.015185 -0.002528 -0.036255
6.85219 0.76113 4.58574 -0.008978 0.000916 -0.002642
11.00418 7.95797 4.58018 0.005844 0.002006 -0.016580
4.07577 0.75583 4.57903 0.002356 0.001962 -0.008973
13.77655 7.96384 4.57648 -0.002225 0.011435 -0.028894
9.61763 5.55178 4.58801 0.009154 -0.006982 -0.028707
8.23780 3.15496 4.58376 0.029305 -0.022419 0.005412
6.85204 5.55428 4.58443 0.017941 0.012172 -0.097890
11.00266 3.15753 4.58519 0.003327 -0.016699 -0.021107
8.23272 7.96094 4.57785 0.004306 0.012271 -0.034324
1.30096 0.75902 4.57862 0.010920 -0.003027 -0.004993
5.46231 7.95573 4.58887 -0.000737 0.038420 -0.050017
9.61654 0.76098 4.58670 0.011436 -0.002092 -0.003428
6.86164 3.93082 6.86765 -0.077964 0.038819 -0.188066
5.45987 1.54072 6.87271 -0.003279 -0.011573 0.068839
4.06016 3.94830 6.86039 -0.021237 -0.020284 -0.041465
8.23617 1.55222 6.91048 0.002299 -0.042694 -0.054907
5.46949 6.36422 6.84037 -0.010793 0.001732 -0.050141
15.15609 8.75980 6.87777 0.001424 0.004138 0.059123
13.75405 6.36392 6.84406 -0.002532 0.009223 0.010417
12.38729 8.75535 6.87291 -0.003984 0.016073 0.053221
2.68554 1.54176 6.87362 -0.001680 0.008773 0.048592
12.37933 3.94989 6.87505 -0.015278 0.007654 0.053230
11.00380 1.54945 6.87459 -0.005610 0.006240 0.066909
9.62013 3.94288 6.90894 0.086646 -0.004318 -0.115278
9.61834 8.74798 6.87474 0.014686 0.035638 0.042618
8.24799 6.36128 6.87786 0.054099 0.134398 -0.219728
6.85356 8.75631 6.87523 -0.005705 0.021322 0.061711
10.99951 6.34862 6.87665 -0.002529 -0.003400 0.056689
8.27584 3.58234 9.43004 -0.742761 1.809953 1.651543
8.18685 5.51598 8.97918 -0.038470 -0.183263 -0.422670
5.55391 4.75288 9.46105 0.012873 0.033472 0.107786
4.77185 6.08365 9.41257 -0.158096 0.357454 0.207206
7.58608 4.81057 9.36104 0.868246 -0.289129 -0.457410
4.71722 5.15446 9.14180 -0.088442 -0.309305 0.160154
8.52925 3.45246 10.87992 0.199592 -0.272407 0.028384
6.33517 4.59206 11.49421 0.965888 0.041202 0.690062
7.78848 4.73908 11.28742 -1.093543 -1.330735 -1.039986
-----------------------------------------------------------------------------------
total drift: -0.000177 -0.000087 0.007760
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.2041919933 eV
energy without entropy= -453.2029222055 energy(sigma->0) = -453.20376873
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
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 7.836
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 7.837
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 7.837
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 7.835
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 7.785
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 0.214 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 0.735 0.341 0.158 1.234
66 1.144 0.642 0.335 2.121
67 1.158 0.650 0.353 2.161
68 1.183 0.643 0.359 2.184
69 0.154 0.624 0.000 0.778
70 0.147 0.640 0.000 0.788
71 0.153 0.623 0.000 0.777
72 0.154 0.623 0.000 0.777
73 0.525 0.674 0.094 1.293
--------------------------------------------------
tot 29.04 21.08 462.17 512.29
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): 6534.775
User time (sec): 5275.107
System time (sec): 1259.669
Elapsed time (sec): 6538.740
Maximum memory used (kb): 216492.
Average memory used (kb): N/A
Minor page faults: 412151
Major page faults: 7
Voluntary context switches: 3306