./iterations/neb0_image03_iter16_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 15:04:32
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- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.80
2 0.411 0.913 0.001- 1 2.77 4 2.77 3 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.80
19 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 25 2.79 19 2.79
26 2.80
4 0.161 0.913 0.001- 8 2.77 6 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.911 0.163 0.001- 8 2.77 13 2.77 4 2.77 9 2.77 5 2.77 7 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 6 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.79 29 2.79
25 2.80
8 0.161 0.163 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 30 2.79 32 2.79
28 2.80
10 0.911 0.663 0.001- 12 2.77 11 2.77 1 2.77 16 2.77 9 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.661 0.913 0.001- 1 2.77 13 2.77 10 2.77 15 2.77 2 2.77 9 2.77 21 2.79 30 2.79
17 2.79
12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 14 2.77 4 2.77 3 2.77 28 2.79 26 2.79
27 2.80
13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.79
31 2.80
14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 12 2.77 13 2.77 25 2.79 31 2.79
27 2.80
15 0.411 0.163 0.001- 14 2.77 11 2.77 13 2.77 16 2.77 2 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.161 0.413 0.001- 5 2.77 12 2.77 10 2.77 8 2.77 15 2.77 14 2.77 20 2.79 22 2.80
27 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 18 2.77 19 2.77 30 2.77 20 2.77 28 2.77
21 2.77 10 2.79 1 2.79 11 2.79
18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77
25 2.77 5 2.79 7 2.79 1 2.79
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.79 1 2.80 2 2.80
20 0.995 0.496 0.080- 36 2.76 34 2.76 28 2.77 27 2.77 22 2.77 24 2.77 35 2.77 17 2.77
18 2.77 16 2.79 10 2.80 5 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.79 11 2.79 2 2.80
22 0.245 0.247 0.080- 39 2.76 35 2.76 33 2.77 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77
23 2.77 16 2.80 15 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.79 2 2.79
24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78
32 2.78 5 2.80 8 2.80 6 2.80
25 0.494 0.496 0.080- 41 2.76 42 2.76 43 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.77 14 2.79 3 2.79 7 2.80
26 0.245 0.746 0.080- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 43 2.77 19 2.77
23 2.78 12 2.79 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 43 2.76 28 2.77 20 2.77 33 2.77 22 2.77 26 2.77 31 2.77
25 2.77 16 2.80 12 2.80 14 2.80
28 0.995 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 32 2.77 17 2.77
30 2.78 12 2.79 10 2.79 9 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.78 32 2.78
24 2.78 6 2.79 13 2.79 7 2.79
30 0.745 0.996 0.080- 37 2.76 40 2.76 48 2.76 17 2.77 32 2.77 29 2.77 21 2.77 28 2.78
31 2.78 9 2.79 11 2.79 13 2.79
31 0.494 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 29 2.78
30 2.78 15 2.79 14 2.79 13 2.80
32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 28 2.77 30 2.77 23 2.77 29 2.78
24 2.78 9 2.79 4 2.80 6 2.80
33 0.328 0.329 0.158- 31 2.76 35 2.77 22 2.77 43 2.77 27 2.77 34 2.77 37 2.77 42 2.77
39 2.78 49 2.80 51 2.80 50 2.80
34 0.078 0.579 0.158- 27 2.76 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77
36 2.78 53 2.79 55 2.79 51 2.81
35 0.079 0.329 0.158- 22 2.76 33 2.77 34 2.77 24 2.77 20 2.77 39 2.77 36 2.77 46 2.78
51 2.78 44 2.78 58 2.79 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.81
37 0.578 0.079 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.76 37 2.77 47 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.80 56 2.80
41 0.578 0.578 0.158- 25 2.76 18 2.76 42 2.77 44 2.77 19 2.77 36 2.77 43 2.77 38 2.78
45 2.78 64 2.80 62 2.80 60 2.82
42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.76 41 2.77 48 2.77 44 2.77 37 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.83
43 0.328 0.579 0.158- 27 2.76 25 2.76 33 2.77 41 2.77 47 2.77 26 2.77 42 2.77 34 2.77
45 2.77 53 2.78 49 2.81 62 2.81
44 0.828 0.329 0.157- 24 2.76 29 2.76 18 2.77 42 2.77 41 2.77 48 2.77 46 2.77 36 2.77
35 2.78 58 2.79 59 2.81 60 2.82
45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78
35 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.829 0.158- 26 2.76 28 2.76 34 2.77 32 2.77 43 2.77 45 2.77 40 2.77 46 2.78
53 2.78 48 2.78 63 2.80 54 2.80
48 0.828 0.079 0.158- 30 2.76 32 2.76 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.78 59 2.80 54 2.80 52 2.82
49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 62 2.79 42 2.79 33 2.80 51 2.81 53 2.81
43 2.81
50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.78 51 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.78 50 2.78 55 2.79 33 2.80 53 2.80 49 2.81
34 2.81
52 0.662 0.162 0.237- 49 2.75 54 2.76 60 2.77 59 2.77 50 2.77 56 2.78 48 2.82 37 2.82
42 2.83
53 0.162 0.663 0.236- 68 2.65 63 2.76 54 2.77 47 2.78 62 2.78 43 2.78 34 2.79 55 2.80
51 2.80 49 2.81
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 48 2.80
40 2.80
55 0.909 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.78 40 2.79 51 2.79 34 2.79
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80
37 2.80
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 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 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79
36 2.81
59 0.912 0.161 0.237- 54 2.77 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 49 2.75 58 2.76 52 2.77 59 2.77 62 2.77 64 2.77 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.26 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80
43 2.81 45 2.82
63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.80
64 0.662 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.80
38 2.81
65 0.565 0.354 0.320- 66 2.11
66 0.445 0.571 0.309- 69 1.00 65 2.11 62 2.26
67 0.253 0.495 0.325- 70 0.97 68 1.50
68 0.117 0.631 0.324- 70 0.97 67 1.50 53 2.65
69 0.428 0.510 0.330- 66 1.00
70 0.158 0.534 0.314- 67 0.97 68 0.97
71 0.615 0.368 0.376-
72 0.307 0.507 0.391-
73 0.454 0.473 0.391-
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)
0.661176790 0.663064590 0.001132520
0.411190290 0.912998090 0.001038780
0.411233690 0.662989100 0.001194920
0.161161750 0.913085920 0.001126470
0.911244540 0.412924390 0.001176850
0.911185260 0.162995220 0.001153240
0.661246520 0.412988640 0.001126210
0.161090810 0.163038340 0.001121780
0.911201730 0.913041580 0.001253830
0.911181180 0.663043120 0.001197940
0.661186960 0.912998470 0.001155670
0.161131020 0.663031280 0.001219490
0.661289270 0.162915410 0.001156560
0.411222660 0.412996560 0.001198000
0.411235690 0.163025790 0.001189800
0.161172940 0.413017950 0.001175570
0.744656070 0.746127950 0.079977730
0.744640100 0.496245830 0.079955400
0.494564700 0.746280230 0.080056010
0.994867640 0.496278280 0.080104630
0.494498800 0.996216030 0.079979640
0.244528040 0.246546650 0.080103620
0.244647990 0.996319530 0.079880960
0.994829460 0.246531280 0.080160440
0.494303160 0.496377170 0.080047280
0.244543180 0.746056950 0.080070850
0.244391900 0.496302180 0.080178540
0.994851090 0.745803580 0.080068610
0.744592880 0.246272060 0.079967570
0.744620450 0.996173340 0.080011710
0.494206910 0.246420900 0.080078640
0.994829360 0.995826290 0.080093270
0.328146130 0.329247000 0.157813550
0.078281990 0.578958680 0.157576620
0.078757710 0.329234960 0.157877040
0.828105740 0.578691520 0.157341710
0.578447120 0.079251180 0.157473630
0.578226350 0.828863230 0.157439650
0.328244750 0.078811280 0.157402200
0.828100890 0.829227280 0.157301920
0.578402900 0.578413300 0.157568380
0.578520550 0.328887670 0.157358230
0.328389210 0.578751670 0.157760300
0.828158470 0.328857710 0.157491540
0.328038080 0.829167370 0.157380430
0.077873210 0.079104790 0.157337860
0.078418630 0.828518230 0.157709100
0.827946410 0.079302530 0.157520500
0.414706320 0.409730550 0.236679410
0.412554400 0.160202860 0.236400270
0.161069300 0.410833750 0.236682430
0.662105850 0.161635610 0.237459440
0.161603390 0.663287640 0.236125260
0.910978520 0.912376430 0.236539980
0.909403810 0.662666110 0.235851420
0.661580620 0.911596640 0.236526460
0.162044680 0.160449880 0.236445080
0.911119570 0.411347760 0.236513370
0.912047940 0.161348200 0.236599650
0.662313720 0.411010790 0.237445380
0.412140260 0.911078880 0.236585970
0.412923210 0.661833610 0.237013700
0.162223210 0.911981050 0.236510460
0.661722390 0.661433460 0.236659740
0.565390800 0.354193300 0.320304630
0.445294470 0.571113630 0.308595500
0.252725200 0.494785810 0.324972520
0.117111490 0.630528910 0.323594670
0.427563880 0.510277650 0.329658360
0.157772530 0.534141950 0.314377550
0.614502150 0.367561360 0.376059030
0.306866920 0.506584100 0.391134270
0.453618560 0.473098400 0.391341620
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)
0.66117679 0.66306459 0.00113252
0.41119029 0.91299809 0.00103878
0.41123369 0.66298910 0.00119492
0.16116175 0.91308592 0.00112647
0.91124454 0.41292439 0.00117685
0.91118526 0.16299522 0.00115324
0.66124652 0.41298864 0.00112621
0.16109081 0.16303834 0.00112178
0.91120173 0.91304158 0.00125383
0.91118118 0.66304312 0.00119794
0.66118696 0.91299847 0.00115567
0.16113102 0.66303128 0.00121949
0.66128927 0.16291541 0.00115656
0.41122266 0.41299656 0.00119800
0.41123569 0.16302579 0.00118980
0.16117294 0.41301795 0.00117557
0.74465607 0.74612795 0.07997773
0.74464010 0.49624583 0.07995540
0.49456470 0.74628023 0.08005601
0.99486764 0.49627828 0.08010463
0.49449880 0.99621603 0.07997964
0.24452804 0.24654665 0.08010362
0.24464799 0.99631953 0.07988096
0.99482946 0.24653128 0.08016044
0.49430316 0.49637717 0.08004728
0.24454318 0.74605695 0.08007085
0.24439190 0.49630218 0.08017854
0.99485109 0.74580358 0.08006861
0.74459288 0.24627206 0.07996757
0.74462045 0.99617334 0.08001171
0.49420691 0.24642090 0.08007864
0.99482936 0.99582629 0.08009327
0.32814613 0.32924700 0.15781355
0.07828199 0.57895868 0.15757662
0.07875771 0.32923496 0.15787704
0.82810574 0.57869152 0.15734171
0.57844712 0.07925118 0.15747363
0.57822635 0.82886323 0.15743965
0.32824475 0.07881128 0.15740220
0.82810089 0.82922728 0.15730192
0.57840290 0.57841330 0.15756838
0.57852055 0.32888767 0.15735823
0.32838921 0.57875167 0.15776030
0.82815847 0.32885771 0.15749154
0.32803808 0.82916737 0.15738043
0.07787321 0.07910479 0.15733786
0.07841863 0.82851823 0.15770910
0.82794641 0.07930253 0.15752050
0.41470632 0.40973055 0.23667941
0.41255440 0.16020286 0.23640027
0.16106930 0.41083375 0.23668243
0.66210585 0.16163561 0.23745944
0.16160339 0.66328764 0.23612526
0.91097852 0.91237643 0.23653998
0.90940381 0.66266611 0.23585142
0.66158062 0.91159664 0.23652646
0.16204468 0.16044988 0.23644508
0.91111957 0.41134776 0.23651337
0.91204794 0.16134820 0.23659965
0.66231372 0.41101079 0.23744538
0.41214026 0.91107888 0.23658597
0.41292321 0.66183361 0.23701370
0.16222321 0.91198105 0.23651046
0.66172239 0.66143346 0.23665974
0.56539080 0.35419330 0.32030463
0.44529447 0.57111363 0.30859550
0.25272520 0.49478581 0.32497252
0.11711149 0.63052891 0.32359467
0.42756388 0.51027765 0.32965836
0.15777253 0.53414195 0.31437755
0.61450215 0.36756136 0.37605903
0.30686692 0.50658410 0.39113427
0.45361856 0.47309840 0.39134162
position of ions in cartesian coordinates (Angst):
11.00606525 6.36643882 0.03290244
9.61998382 8.76618443 0.03017906
8.23455285 6.36571400 0.03471531
6.84842951 8.76702773 0.03272667
12.39190166 3.96470858 0.03419033
11.00577476 1.56500454 0.03350440
9.62055500 3.96532548 0.03271912
2.68979232 1.56541856 0.03259041
15.16380128 8.76660200 0.03642679
13.77771968 6.36623268 0.03480305
12.39167378 8.76618808 0.03357500
5.46192360 6.36611900 0.03542913
8.23476071 1.56423825 0.03360086
6.84860960 3.96540152 0.03480479
5.46305379 1.56529806 0.03456656
4.07645216 3.96560690 0.03415314
12.39204912 7.16397470 2.32354595
11.00666322 4.76472242 2.32289721
9.62015550 7.16543682 2.32582017
13.78109059 4.76503399 2.32723270
11.00493129 9.56520451 2.32360144
4.07777654 2.36722664 2.32720336
8.23543432 9.56619827 2.32073455
12.39620747 2.36707907 2.32885411
8.23193090 4.76598349 2.32556654
6.84695439 7.16329299 2.32625131
5.46077428 4.76526347 2.32937996
15.16413793 7.16086025 2.32618623
9.62042279 2.36459016 2.32325078
13.77776813 9.56479462 2.32453315
6.84524389 2.36601925 2.32647763
16.54988522 9.56146241 2.32690266
5.46328706 3.16127707 4.58486425
4.07733258 5.55889286 4.57798086
2.69827607 3.16116147 4.58670878
12.38907184 5.55632772 4.57115616
6.85250974 0.76093309 4.57498875
11.00549844 7.95836051 4.57400155
4.07610275 0.75670938 4.57291354
13.77785034 7.96185595 4.57000016
9.61909935 5.55365638 4.57774147
8.23717106 3.15782695 4.57163610
6.84909854 5.55690525 4.58331720
11.00471541 3.15753929 4.57550908
8.23337232 7.96128072 4.57228106
1.30188581 0.75952752 4.57104430
5.46226819 7.95504798 4.58182972
9.61896785 0.76142613 4.57635044
6.86912763 3.93404281 6.87610769
5.46202542 1.53819360 6.86799800
4.06319511 3.94463522 6.87619543
8.23671955 1.55195020 6.89876944
5.46858184 6.36858045 6.86000829
15.15763935 8.76021554 6.87205691
13.75592422 6.36261280 6.85205258
12.38826728 8.75272836 6.87166412
2.68601878 1.54056537 6.86929984
12.38177616 3.94957051 6.87128383
11.00620903 1.54919062 6.87379047
9.62142283 3.94633508 6.89836096
9.61987700 8.74775707 6.87339303
8.24687898 6.35461952 6.88581962
6.85407302 8.75641928 6.87119928
11.00307217 6.35077747 6.87553623
8.23188333 3.40079988 9.30562202
8.10287427 5.48356833 8.96544355
5.54475881 4.75070398 9.44123548
4.79370828 6.05404631 9.40120562
7.56905584 4.89944945 9.57737043
4.71019691 5.12858340 9.13342605
8.85048107 3.52915379 10.92542181
6.21042582 4.86398570 11.36339389
7.65182017 4.54247153 11.36941791
--------------------------------------------------------------------------------------------------------
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 4627 (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 : 8984
total energy-change (2. order) : 0.4226317E+04 (-0.2537859E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14412.399325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009669 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66196127
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404730.49288304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46617068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00014473
eigenvalues EBANDS = 2484.55260432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.31652892 eV
energy without entropy = 4226.31667365 energy(sigma->0) = 4226.31657717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4326071E+04 (-0.3920183E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14412.399325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009669 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66196127
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404730.49288304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46617068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00164015
eigenvalues EBANDS = -1841.52018416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.75447467 eV
energy without entropy = -99.75611483 energy(sigma->0) = -99.75502139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3241931E+03 (-0.3025939E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14412.399325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009669 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66196127
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404730.49288304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46617068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01456039
eigenvalues EBANDS = -2165.72624394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.94761421 eV
energy without entropy = -423.96217460 energy(sigma->0) = -423.95246768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.8743924E+01 (-0.8624662E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14412.399325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009669 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66196127
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404730.49288304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46617068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01516008
eigenvalues EBANDS = -2174.47076719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.69153778 eV
energy without entropy = -432.70669786 energy(sigma->0) = -432.69659114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.3032075E+00 (-0.3025287E+00)
number of electron 674.0000008 magnetization 69.9030392
augmentation part 188.0025035 magnetization 53.1677731
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14412.399325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98448E+01 rms(broyden)= 0.98444E+01
rms(prec ) = 0.99324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66196127
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404730.49288304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46617068
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01525825
eigenvalues EBANDS = -2174.77407290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.99474532 eV
energy without entropy = -433.01000357 energy(sigma->0) = -432.99983140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.2713399E+02 (-0.1054500E+02)
number of electron 674.0000009 magnetization 68.1155599
augmentation part 200.8216441 magnetization 53.0633123
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.481047 electrons x Angstroem
Tr[quadrupol] -14396.067255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.064172 eV
added-field ion interaction 7.856180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84509E+01 rms(broyden)= 0.84497E+01
rms(prec ) = 0.96340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
0.6899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.44430086
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -403800.48341140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74621062
PAW double counting = 51904.08468945 -50196.48546912
entropy T*S EENTRO = -0.00666361
eigenvalues EBANDS = -2998.43730579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.86075227 eV
energy without entropy = -405.85408866 energy(sigma->0) = -405.85853107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.4672591E+03 (-0.4500556E+02)
number of electron 674.0000007 magnetization 66.8813863
augmentation part 181.3140511 magnetization 49.9027229
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.465522 electrons x Angstroem
Tr[quadrupol] -14409.588848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.630530 eV
added-field ion interaction -284.619101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15947E+02 rms(broyden)= 0.15946E+02
rms(prec ) = 0.21880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4460
0.8000 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1067.40266124
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404646.45420120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.03155115
PAW double counting = 54315.76246487 -52626.45136281
entropy T*S EENTRO = 0.00695668
eigenvalues EBANDS = -2300.69479621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -873.11982957 eV
energy without entropy = -873.12678625 energy(sigma->0) = -873.12214846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9994
total energy-change (2. order) : 0.3891317E+03 (-0.8964022E+01)
number of electron 674.0000008 magnetization 63.1862466
augmentation part 193.5709618 magnetization 51.4946159
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.618536 electrons x Angstroem
Tr[quadrupol] -14418.965187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011193 eV
added-field ion interaction -18.044897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92496E+01 rms(broyden)= 0.92494E+01
rms(prec ) = 0.10413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
1.2087 0.2614 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.59620276
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404642.30364741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.90892078
PAW double counting = 55835.36235449 -54165.61080199
entropy T*S EENTRO = 0.00966655
eigenvalues EBANDS = -2163.22775408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -483.98816218 eV
energy without entropy = -483.99782873 energy(sigma->0) = -483.99138436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) :-0.1804793E+02 (-0.7297944E+01)
number of electron 674.0000008 magnetization 59.4998950
augmentation part 197.3459989 magnetization 46.4903394
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.901733 electrons x Angstroem
Tr[quadrupol] -14397.666216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.246333 eV
added-field ion interaction -119.284769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93721E+01 rms(broyden)= 0.93720E+01
rms(prec ) = 0.13133E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7316
1.9641 0.5689 0.2863 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1234.12119014
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -403995.71291527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84865278
PAW double counting = 59644.65441795 -58013.31589879
entropy T*S EENTRO = 0.01309689
eigenvalues EBANDS = -2695.92153415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.03609373 eV
energy without entropy = -502.04919062 energy(sigma->0) = -502.04045936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) : 0.1189421E+03 (-0.4571902E+01)
number of electron 674.0000008 magnetization 58.2606177
augmentation part 198.8503583 magnetization 43.0295873
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -3.423532 electrons x Angstroem
Tr[quadrupol] -14439.780674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.342892 eV
added-field ion interaction -150.949533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43146E+01 rms(broyden)= 0.43143E+01
rms(prec ) = 0.57229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
1.8783 0.5569 0.5569 0.2535 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.35986727
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404925.33604076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.42820767
PAW double counting = 62395.96570551 -60775.62485710
entropy T*S EENTRO = 0.00849804
eigenvalues EBANDS = -1611.17228409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09400675 eV
energy without entropy = -383.10250479 energy(sigma->0) = -383.09683943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.1293915E+02 (-0.2383442E+01)
number of electron 674.0000008 magnetization 57.1016967
augmentation part 199.5014599 magnetization 39.5309069
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -3.113383 electrons x Angstroem
Tr[quadrupol] -14443.153564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.283579 eV
added-field ion interaction -100.117698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30308E+01 rms(broyden)= 0.30306E+01
rms(prec ) = 0.33384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6521
1.8791 0.6764 0.6764 0.1088 0.3389 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1253.25101591
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404890.39753416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.82112084
PAW double counting = 62105.20348054 -60481.55363929
entropy T*S EENTRO = -0.00615315
eigenvalues EBANDS = -1686.75004735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.15485995 eV
energy without entropy = -370.14870679 energy(sigma->0) = -370.15280889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) : 0.2253895E+01 (-0.9099279E+00)
number of electron 674.0000008 magnetization 55.8702916
augmentation part 201.2907831 magnetization 39.3528001
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.201289 electrons x Angstroem
Tr[quadrupol] -14434.001331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042219 eV
added-field ion interaction -42.214314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26926E+01 rms(broyden)= 0.26921E+01
rms(prec ) = 0.33292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
2.0723 0.5912 0.5912 0.5095 0.1087 0.2849 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.39575989
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404625.20906820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.70268784
PAW double counting = 62043.53145720 -60423.21674483
entropy T*S EENTRO = 0.02219738
eigenvalues EBANDS = -2001.40415111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.90096510 eV
energy without entropy = -367.92316248 energy(sigma->0) = -367.90836423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10229
total energy-change (2. order) : 0.5047511E+00 (-0.4623714E+00)
number of electron 674.0000008 magnetization 54.9742378
augmentation part 201.1767122 magnetization 39.1450945
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.666544 electrons x Angstroem
Tr[quadrupol] -14428.375596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012998 eV
added-field ion interaction -27.400364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16539E+01 rms(broyden)= 0.16537E+01
rms(prec ) = 0.18430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
2.0427 0.6470 0.6470 0.4810 0.4810 0.1087 0.2599 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.23893077
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404529.87612444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25367225
PAW double counting = 62382.23404966 -60766.01766411
entropy T*S EENTRO = -0.01578914
eigenvalues EBANDS = -2103.49018570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.39621399 eV
energy without entropy = -367.38042485 energy(sigma->0) = -367.39095094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) :-0.1804400E+01 (-0.1829432E+00)
number of electron 674.0000008 magnetization 54.0717905
augmentation part 200.9845911 magnetization 37.7865198
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.404675 electrons x Angstroem
Tr[quadrupol] -14424.989842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004791 eV
added-field ion interaction -14.220633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13764E+01 rms(broyden)= 0.13764E+01
rms(prec ) = 0.14997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
2.0243 0.6994 0.6994 0.5048 0.5048 0.1087 0.3954 0.2645 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.42686830
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404472.45134534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14355422
PAW double counting = 62135.89649070 -60517.68793915
entropy T*S EENTRO = -0.00485873
eigenvalues EBANDS = -2175.80028022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.20061349 eV
energy without entropy = -369.19575477 energy(sigma->0) = -369.19899392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) :-0.2891114E+01 (-0.1113505E+00)
number of electron 674.0000008 magnetization 50.2425053
augmentation part 200.8928224 magnetization 34.0566798
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.110177 electrons x Angstroem
Tr[quadrupol] -14421.895696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction -3.871698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13695E+01 rms(broyden)= 0.13695E+01
rms(prec ) = 0.15451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
1.9739 1.0918 1.0918 0.6094 0.6094 0.5386 0.1087 0.2758 0.2758 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78023922
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404412.64473461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.26117595
PAW double counting = 61963.24027288 -60343.99942203
entropy T*S EENTRO = 0.00089286
eigenvalues EBANDS = -2248.00704865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.09172767 eV
energy without entropy = -372.09262053 energy(sigma->0) = -372.09202529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12134
total energy-change (2. order) :-0.1062975E+02 (-0.3997100E+00)
number of electron 674.0000008 magnetization 47.8251109
augmentation part 200.6252134 magnetization 32.5547289
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.852512 electrons x Angstroem
Tr[quadrupol] -14410.976958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021262 eV
added-field ion interaction 55.393821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97018E+00 rms(broyden)= 0.97008E+00
rms(prec ) = 0.10553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
1.7505 1.7505 0.8580 0.8580 0.6264 0.6264 0.1087 0.3765 0.2720 0.2720
0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.02485112
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404184.45033169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.03615990
PAW double counting = 61632.22818039 -60012.34203662
entropy T*S EENTRO = 0.00211199
eigenvalues EBANDS = -2538.49731180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72147999 eV
energy without entropy = -382.72359199 energy(sigma->0) = -382.72218399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10723
total energy-change (2. order) :-0.3376027E+01 (-0.1284083E+00)
number of electron 674.0000008 magnetization 47.0383924
augmentation part 200.5854749 magnetization 32.5478672
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.091236 electrons x Angstroem
Tr[quadrupol] -14406.605414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034837 eV
added-field ion interaction 80.672982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91909E+00 rms(broyden)= 0.91905E+00
rms(prec ) = 0.98598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
1.7765 1.7765 0.8651 0.8651 0.6393 0.6393 0.1087 0.3508 0.3508 0.2681
0.2681 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.29043688
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404089.30875269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.92119867
PAW double counting = 61481.07277034 -59860.57759302
entropy T*S EENTRO = -0.00662215
eigenvalues EBANDS = -2660.76584221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.09750746 eV
energy without entropy = -386.09088531 energy(sigma->0) = -386.09530008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10083
total energy-change (2. order) :-0.3635683E+00 (-0.2932241E-01)
number of electron 674.0000008 magnetization 45.2957943
augmentation part 200.5185593 magnetization 31.1177560
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.057987 electrons x Angstroem
Tr[quadrupol] -14406.297307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032747 eV
added-field ion interaction 81.371660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84477E+00 rms(broyden)= 0.84477E+00
rms(prec ) = 0.91843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6875
1.7618 1.7618 0.8826 0.8826 0.7286 0.7286 0.5303 0.5303 0.1087 0.2812
0.2674 0.2674 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.99120566
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404084.44790217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.79235535
PAW double counting = 61455.43819780 -59834.61425204
entropy T*S EENTRO = -0.00988759
eigenvalues EBANDS = -2666.88768950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.46107577 eV
energy without entropy = -386.45118818 energy(sigma->0) = -386.45777990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) :-0.2771071E+01 (-0.5021433E-01)
number of electron 674.0000008 magnetization 43.4115355
augmentation part 200.4662855 magnetization 29.8412997
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.053083 electrons x Angstroem
Tr[quadrupol] -14405.367640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032444 eV
added-field ion interaction 74.710423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87306E+00 rms(broyden)= 0.87306E+00
rms(prec ) = 0.98236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
1.8981 1.8981 1.0494 1.0494 0.7230 0.7230 0.6050 0.6050 0.1087 0.3660
0.2687 0.2687 0.2509 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.33027137
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404083.33954181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.85755913
PAW double counting = 61436.80866296 -59815.69237387
entropy T*S EENTRO = -0.01214826
eigenvalues EBANDS = -2662.46147311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.23214686 eV
energy without entropy = -389.21999861 energy(sigma->0) = -389.22809745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11501
total energy-change (2. order) :-0.2376244E+01 (-0.5380601E-01)
number of electron 674.0000008 magnetization 40.3992955
augmentation part 200.3759706 magnetization 27.4578142
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.012781 electrons x Angstroem
Tr[quadrupol] -14405.383732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030008 eV
added-field ion interaction 68.829474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79652E+00 rms(broyden)= 0.79651E+00
rms(prec ) = 0.90494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7657
2.2768 2.2768 1.2356 1.2356 0.6197 0.6197 0.7159 0.7159 0.4281 0.1087
0.2769 0.2769 0.2781 0.2048 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.45175788
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404098.18545700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.20726352
PAW double counting = 61393.77513417 -59772.01560852
entropy T*S EENTRO = -0.00955357
eigenvalues EBANDS = -2643.10882408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.60839088 eV
energy without entropy = -391.59883732 energy(sigma->0) = -391.60520636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12320
total energy-change (2. order) :-0.3635606E+01 (-0.1012919E+00)
number of electron 674.0000008 magnetization 37.5425792
augmentation part 200.2272422 magnetization 25.4851079
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.894856 electrons x Angstroem
Tr[quadrupol] -14406.568780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023427 eV
added-field ion interaction 58.145231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59937E+00 rms(broyden)= 0.59935E+00
rms(prec ) = 0.65649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7856
2.5084 2.5084 1.3207 1.3207 0.6309 0.6309 0.7101 0.7101 0.4494 0.4494
0.1087 0.2769 0.2673 0.2673 0.2084 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.77409664
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404139.57485425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.45835874
PAW double counting = 61292.92693111 -59669.77034052
entropy T*S EENTRO = -0.01340698
eigenvalues EBANDS = -2593.32167866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.24399720 eV
energy without entropy = -395.23059022 energy(sigma->0) = -395.23952820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11934
total energy-change (2. order) :-0.3073394E+01 (-0.7029233E-01)
number of electron 674.0000008 magnetization 35.3066873
augmentation part 200.1360997 magnetization 24.1975941
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.824257 electrons x Angstroem
Tr[quadrupol] -14407.675186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019876 eV
added-field ion interaction 48.639323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50633E+00 rms(broyden)= 0.50631E+00
rms(prec ) = 0.51584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7855
2.5870 2.5870 1.3943 1.3943 0.6430 0.6430 0.7101 0.7101 0.5100 0.5100
0.1087 0.3403 0.2686 0.2686 0.2716 0.2048 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.27173977
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404171.64629208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.07152482
PAW double counting = 61210.57237197 -59586.54808021
entropy T*S EENTRO = -0.01279033
eigenvalues EBANDS = -2553.30276175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.31739110 eV
energy without entropy = -398.30460077 energy(sigma->0) = -398.31312766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.1946326E+01 (-0.3300659E-01)
number of electron 674.0000008 magnetization 32.1322959
augmentation part 200.1242442 magnetization 21.7156668
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.801270 electrons x Angstroem
Tr[quadrupol] -14408.222503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018783 eV
added-field ion interaction 44.892165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50286E+00 rms(broyden)= 0.50285E+00
rms(prec ) = 0.52252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8256
3.3167 2.2721 1.4832 1.4832 0.8708 0.8708 0.6314 0.6314 0.6015 0.6015
0.4721 0.1087 0.3127 0.2695 0.2695 0.2588 0.2044 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.52567416
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404180.36670041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.55480592
PAW double counting = 61188.00204571 -59564.05360948
entropy T*S EENTRO = -0.01248221
eigenvalues EBANDS = -2541.19034738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.26371699 eV
energy without entropy = -400.25123478 energy(sigma->0) = -400.25955625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12073
total energy-change (2. order) :-0.2408749E+01 (-0.5268754E-01)
number of electron 674.0000008 magnetization 27.2744117
augmentation part 200.1015040 magnetization 17.9377775
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.743745 electrons x Angstroem
Tr[quadrupol] -14408.552535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016183 eV
added-field ion interaction 35.012076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55162E+00 rms(broyden)= 0.55161E+00
rms(prec ) = 0.58637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8748
4.4160 2.0557 1.5323 1.5323 1.0885 1.0885 0.6336 0.6336 0.6332 0.6332
0.4845 0.1087 0.3464 0.2697 0.2697 0.2646 0.2242 0.2055 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.64818595
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404185.13332276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68437523
PAW double counting = 61173.58100907 -59549.92244773
entropy T*S EENTRO = -0.01527656
eigenvalues EBANDS = -2526.79188604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.67246614 eV
energy without entropy = -402.65718958 energy(sigma->0) = -402.66737395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12865
total energy-change (2. order) :-0.3054967E+01 (-0.9594246E-01)
number of electron 674.0000008 magnetization 23.4960172
augmentation part 200.0472884 magnetization 16.0954934
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.597380 electrons x Angstroem
Tr[quadrupol] -14409.361927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010440 eV
added-field ion interaction 24.557158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55399E+00 rms(broyden)= 0.55398E+00
rms(prec ) = 0.57793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
4.9640 2.0622 1.6008 1.6008 1.1497 1.1497 0.6357 0.6357 0.6496 0.6496
0.1087 0.4445 0.4102 0.2744 0.2744 0.2788 0.2600 0.2057 0.2015 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.19900992
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404194.54762955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22625714
PAW double counting = 61151.16559105 -59527.78819633
entropy T*S EENTRO = -0.02923892
eigenvalues EBANDS = -2507.23012270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.72743267 eV
energy without entropy = -405.69819375 energy(sigma->0) = -405.71768637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12117
total energy-change (2. order) :-0.1993865E+01 (-0.5585688E-01)
number of electron 674.0000008 magnetization 20.9318657
augmentation part 199.9752112 magnetization 15.3378371
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.500363 electrons x Angstroem
Tr[quadrupol] -14411.358636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007325 eV
added-field ion interaction 38.483759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53919E+00 rms(broyden)= 0.53918E+00
rms(prec ) = 0.55132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8520
5.0113 2.0735 1.6144 1.6144 1.1530 1.1530 0.6362 0.6362 0.6491 0.6491
0.4263 0.4263 0.1087 0.2752 0.2752 0.2756 0.2596 0.2058 0.2013 0.1837
0.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.12872685
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404208.42419166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60202860
PAW double counting = 61124.37073939 -59500.95426459
entropy T*S EENTRO = -0.03228971
eigenvalues EBANDS = -2507.68894342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.72129783 eV
energy without entropy = -407.68900812 energy(sigma->0) = -407.71053459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.1099760E+01 (-0.2249873E-01)
number of electron 674.0000008 magnetization 22.4850081
augmentation part 199.9263703 magnetization 18.1597008
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.424311 electrons x Angstroem
Tr[quadrupol] -14412.616038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005267 eV
added-field ion interaction 38.964408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55216E+00 rms(broyden)= 0.55216E+00
rms(prec ) = 0.56420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8731
4.9964 2.0360 1.5519 1.5519 1.0335 1.1904 1.1904 0.6354 0.6354 0.6747
0.6747 0.4725 0.4725 0.1087 0.3281 0.2796 0.2678 0.2678 0.2553 0.2045
0.2020 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.61143361
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404224.71659395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74621493
PAW double counting = 61093.21038506 -59469.55884304
entropy T*S EENTRO = -0.02272141
eigenvalues EBANDS = -2492.36782928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82105736 eV
energy without entropy = -408.79833595 energy(sigma->0) = -408.81348356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) : 0.4943862E+00 (-0.6052764E-02)
number of electron 674.0000008 magnetization 26.5345699
augmentation part 199.9569028 magnetization 21.3069743
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.497097 electrons x Angstroem
Tr[quadrupol] -14412.356720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007229 eV
added-field ion interaction 50.097831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53598E+00 rms(broyden)= 0.53597E+00
rms(prec ) = 0.55329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
5.0920 2.6065 2.0523 1.5622 1.5622 1.2699 1.2699 0.6361 0.6361 0.7158
0.7158 0.5097 0.5097 0.1087 0.3687 0.3214 0.2706 0.2706 0.2659 0.2538
0.2044 0.2019 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.74289433
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404216.04648733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16197720
PAW double counting = 61106.85062026 -59483.28892256
entropy T*S EENTRO = -0.03025626
eigenvalues EBANDS = -2511.99339352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.32667117 eV
energy without entropy = -408.29641491 energy(sigma->0) = -408.31658575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11991
total energy-change (2. order) : 0.1064360E+01 (-0.2226928E-01)
number of electron 674.0000008 magnetization 29.4090475
augmentation part 199.9966081 magnetization 21.6957558
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.532940 electrons x Angstroem
Tr[quadrupol] -14410.187146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008309 eV
added-field ion interaction 34.628971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46988E+00 rms(broyden)= 0.46987E+00
rms(prec ) = 0.48127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
5.9540 4.3834 2.0568 1.6239 1.6239 1.3171 1.3171 0.7528 0.7528 0.6360
0.6360 0.5885 0.4995 0.4995 0.1087 0.3525 0.2881 0.2716 0.2716 0.2649
0.2450 0.2043 0.2020 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.27295382
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404200.84509917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24576947
PAW double counting = 61145.92891464 -59522.51402939
entropy T*S EENTRO = -0.02394036
eigenvalues EBANDS = -2511.60377711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.26231138 eV
energy without entropy = -407.23837102 energy(sigma->0) = -407.25433126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11671
total energy-change (2. order) :-0.2493363E+00 (-0.1424539E-01)
number of electron 674.0000008 magnetization 32.5631273
augmentation part 199.9985402 magnetization 23.5104792
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.569043 electrons x Angstroem
Tr[quadrupol] -14410.636036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009473 eV
added-field ion interaction 50.557382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56211E+00 rms(broyden)= 0.56210E+00
rms(prec ) = 0.58848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
5.9959 5.7836 2.0208 1.6384 1.6384 1.3373 1.3373 0.7761 0.7761 0.6351
0.6351 0.6153 0.5138 0.5138 0.1087 0.3585 0.2922 0.2701 0.2701 0.2707
0.2485 0.2042 0.2022 0.1783 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.20020177
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404203.58346335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37352109
PAW double counting = 61183.92434672 -59560.59540466
entropy T*S EENTRO = -0.01108870
eigenvalues EBANDS = -2525.09665727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.51164767 eV
energy without entropy = -407.50055896 energy(sigma->0) = -407.50795143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) : 0.4569566E+00 (-0.8207530E-02)
number of electron 674.0000008 magnetization 25.8020353
augmentation part 199.9987232 magnetization 15.8586372
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.605185 electrons x Angstroem
Tr[quadrupol] -14410.856934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010715 eV
added-field ion interaction 62.796702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62927E+00 rms(broyden)= 0.62927E+00
rms(prec ) = 0.65215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
7.0562 3.2328 2.0679 1.6635 1.6635 1.3040 1.3040 0.5907 0.7778 0.7778
0.6355 0.6355 0.6337 0.5074 0.5074 0.1087 0.3586 0.2991 0.2709 0.2709
0.2658 0.2493 0.2043 0.2021 0.1780 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.43827972
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404205.98712804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12218420
PAW double counting = 61228.83387529 -59605.64453228
entropy T*S EENTRO = -0.00698752
eigenvalues EBANDS = -2535.08727917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.05469108 eV
energy without entropy = -407.04770357 energy(sigma->0) = -407.05236191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12054
total energy-change (2. order) :-0.1500289E+01 (-0.2457659E-01)
number of electron 674.0000008 magnetization 18.9810634
augmentation part 199.9984710 magnetization 11.1189657
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.507362 electrons x Angstroem
Tr[quadrupol] -14412.117776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007531 eV
added-field ion interaction 54.159950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50494E+00 rms(broyden)= 0.50493E+00
rms(prec ) = 0.53433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
9.5459 1.9625 1.9625 2.0756 1.7642 1.7642 1.2811 1.2811 0.8182 0.8182
0.6344 0.6344 0.5938 0.5338 0.5338 0.4372 0.1087 0.3555 0.2993 0.2708
0.2708 0.2639 0.2480 0.2045 0.2019 0.1780 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.80471189
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404216.54808933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31771060
PAW double counting = 61161.00960098 -59537.69168815
entropy T*S EENTRO = -0.01645894
eigenvalues EBANDS = -2515.70766352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.55497975 eV
energy without entropy = -408.53852081 energy(sigma->0) = -408.54949343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13356
total energy-change (2. order) :-0.7731148E+00 (-0.4699047E-01)
number of electron 674.0000008 magnetization 12.5903357
augmentation part 199.9550226 magnetization 8.0053260
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.206932 electrons x Angstroem
Tr[quadrupol] -14412.949307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001253 eV
added-field ion interaction 12.211036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57770E+00 rms(broyden)= 0.57768E+00
rms(prec ) = 0.58610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
12.6730 2.2418 2.2418 2.0957 1.8088 1.8088 1.2785 1.2785 0.8778 0.8778
0.6344 0.6344 0.6003 0.6003 0.4933 0.4933 0.1087 0.3586 0.3096 0.2695
0.2695 0.2774 0.2577 0.2451 0.2044 0.2020 0.1780 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.86207618
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404237.56592836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46489667
PAW double counting = 61128.36842055 -59505.15019504
entropy T*S EENTRO = -0.02998058
eigenvalues EBANDS = -2452.55428071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32809456 eV
energy without entropy = -409.29811398 energy(sigma->0) = -409.31810103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12551
total energy-change (2. order) :-0.9998377E+00 (-0.2425433E-01)
number of electron 674.0000008 magnetization 7.0298929
augmentation part 199.9087439 magnetization 4.9493074
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.061180 electrons x Angstroem
Tr[quadrupol] -14415.389847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 4.887993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54513E+00 rms(broyden)= 0.54512E+00
rms(prec ) = 0.55254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
14.9201 2.3047 2.3047 2.0807 1.8231 1.8231 1.2706 1.2706 0.9078 0.9078
0.6344 0.6344 0.5908 0.5908 0.4968 0.4968 0.1087 0.3780 0.3401 0.2829
0.2710 0.2710 0.2578 0.2406 0.2406 0.2045 0.2019 0.1780 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.54017575
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404267.26033884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46073773
PAW double counting = 61102.65275545 -59479.37418707
entropy T*S EENTRO = 0.00456854
eigenvalues EBANDS = -2415.62854053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32793226 eV
energy without entropy = -410.33250079 energy(sigma->0) = -410.32945510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11806
total energy-change (2. order) :-0.8273917E+00 (-0.1576203E-01)
number of electron 674.0000008 magnetization 4.5174715
augmentation part 199.9060555 magnetization 3.3787260
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.065578 electrons x Angstroem
Tr[quadrupol] -14417.069209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction -5.435024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34703E+00 rms(broyden)= 0.34703E+00
rms(prec ) = 0.35909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
15.4873 2.3043 2.3043 2.0543 1.8250 1.8250 1.2687 1.2687 0.9207 0.9207
0.6344 0.6344 0.5833 0.5833 0.5395 0.4755 0.1087 0.3753 0.3233 0.2547
0.2547 0.2699 0.2699 0.2699 0.2509 0.2045 0.2019 0.1780 0.1877 0.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.21714283
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404285.97498334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61003956
PAW double counting = 61084.12743505 -59460.92721718
entropy T*S EENTRO = 0.01541074
eigenvalues EBANDS = -2386.50004831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15532394 eV
energy without entropy = -411.17073467 energy(sigma->0) = -411.16046085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10491
total energy-change (2. order) :-0.2002731E+00 (-0.3802107E-02)
number of electron 674.0000008 magnetization 4.7370155
augmentation part 199.9287540 magnetization 3.9467499
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.120245 electrons x Angstroem
Tr[quadrupol] -14417.793360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction -10.324578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25656E+00 rms(broyden)= 0.25656E+00
rms(prec ) = 0.27163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
15.4175 2.3378 2.3378 1.9963 1.8465 1.8465 1.2745 1.2745 0.9131 0.9131
0.6338 0.6338 0.5780 0.5780 0.5613 0.4463 0.4463 0.4819 0.1087 0.3624
0.3121 0.2704 0.2704 0.2783 0.2588 0.2464 0.2044 0.2020 0.1903 0.1779
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.32729192
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404292.11393762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36181857
PAW double counting = 61086.66835955 -59463.65643963
entropy T*S EENTRO = 0.00586021
eigenvalues EBANDS = -2375.22544678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35559706 eV
energy without entropy = -411.36145727 energy(sigma->0) = -411.35755047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) :-0.7351440E-01 (-0.8089725E-03)
number of electron 674.0000008 magnetization 4.9023464
augmentation part 199.9481285 magnetization 4.1102816
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.122268 electrons x Angstroem
Tr[quadrupol] -14417.704864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction -10.498264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23688E+00 rms(broyden)= 0.23688E+00
rms(prec ) = 0.25026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
17.4617 2.4804 2.4804 2.0828 2.0828 1.6778 1.3639 1.3639 0.9645 0.9645
0.8569 0.8569 0.6351 0.6351 0.6159 0.6159 0.4896 0.4896 0.4092 0.1087
0.3581 0.2989 0.2702 0.2702 0.2684 0.2524 0.2468 0.2044 0.2019 0.1780
0.1890 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.15359117
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404288.00616018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26619881
PAW double counting = 61104.31428378 -59481.50558180
entropy T*S EENTRO = 0.00648071
eigenvalues EBANDS = -2378.93482066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42911146 eV
energy without entropy = -411.43559217 energy(sigma->0) = -411.43127169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12320
total energy-change (2. order) :-0.4250008E+00 (-0.4286311E-02)
number of electron 674.0000008 magnetization 3.0942290
augmentation part 200.0094397 magnetization 2.3261009
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.135307 electrons x Angstroem
Tr[quadrupol] -14417.321419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -11.617823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18289E+00 rms(broyden)= 0.18289E+00
rms(prec ) = 0.18886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
19.4574 2.3228 2.3228 2.1429 2.1429 1.4916 1.4916 1.5623 1.0704 1.0704
0.8418 0.8418 0.6348 0.6348 0.5972 0.5972 0.5271 0.5271 0.4908 0.1087
0.3743 0.3550 0.3000 0.2705 0.2705 0.2663 0.2499 0.2449 0.2044 0.2019
0.1780 0.1890 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.03393407
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404267.88031494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70580063
PAW double counting = 61157.04434592 -59534.89373716
entropy T*S EENTRO = 0.00663941
eigenvalues EBANDS = -2397.14767692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.85411229 eV
energy without entropy = -411.86075170 energy(sigma->0) = -411.85632543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11215
total energy-change (2. order) :-0.2473710E+00 (-0.2029253E-02)
number of electron 674.0000008 magnetization 1.8339554
augmentation part 200.0326673 magnetization 1.4216557
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.181567 electrons x Angstroem
Tr[quadrupol] -14417.676033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000964 eV
added-field ion interaction -15.048124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12861E+00 rms(broyden)= 0.12861E+00
rms(prec ) = 0.13734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
20.8139 2.1386 2.1386 2.2618 2.2618 1.5969 1.5969 1.5222 1.1740 1.1740
0.8064 0.8064 0.6357 0.6357 0.6668 0.6668 0.5340 0.5152 0.5152 0.4457
0.1087 0.3612 0.3234 0.2973 0.2706 0.2706 0.2659 0.2491 0.2445 0.2044
0.2019 0.1780 0.1890 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.60320382
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404262.75304339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35929149
PAW double counting = 61158.25156087 -59536.23018468
entropy T*S EENTRO = 0.00230549
eigenvalues EBANDS = -2398.61151357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.10148326 eV
energy without entropy = -412.10378875 energy(sigma->0) = -412.10225175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10698
total energy-change (2. order) :-0.1401131E+00 (-0.1178955E-02)
number of electron 674.0000008 magnetization 1.4860953
augmentation part 200.0558082 magnetization 1.3523892
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.190679 electrons x Angstroem
Tr[quadrupol] -14417.715356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001064 eV
added-field ion interaction -15.234380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11745E+00 rms(broyden)= 0.11745E+00
rms(prec ) = 0.13035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
21.4558 2.4669 2.4669 2.0600 2.0600 1.5796 1.5796 1.5250 1.2219 1.2219
0.8133 0.8133 0.6361 0.6361 0.6812 0.6812 0.5524 0.5524 0.5081 0.5081
0.1087 0.3675 0.3460 0.2987 0.2705 0.2705 0.2659 0.2467 0.2467 0.2044
0.2019 0.2207 0.1890 0.1780 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.41684840
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404252.56675335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11664850
PAW double counting = 61158.14456144 -59536.23803724
entropy T*S EENTRO = 0.00125025
eigenvalues EBANDS = -2408.39301108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24159636 eV
energy without entropy = -412.24284662 energy(sigma->0) = -412.24201311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) :-0.6562034E-01 (-0.5270037E-03)
number of electron 674.0000008 magnetization 1.4679112
augmentation part 200.0702784 magnetization 1.4059491
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.170465 electrons x Angstroem
Tr[quadrupol] -14417.421223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000850 eV
added-field ion interaction -13.110725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96292E-01 rms(broyden)= 0.96291E-01
rms(prec ) = 0.10746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
21.8407 2.6482 2.6482 2.0367 2.0367 1.5787 1.5787 1.5486 1.2578 1.2578
0.8141 0.8141 0.6363 0.6363 0.6890 0.6890 0.6316 0.6316 0.5055 0.5055
0.1087 0.3904 0.3578 0.3225 0.2981 0.2705 0.2705 0.2664 0.2497 0.2454
0.2044 0.2019 0.1890 0.1655 0.1780 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.54071754
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404240.13555102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97064688
PAW double counting = 61162.32273137 -59540.53384657
entropy T*S EENTRO = 0.00061196
eigenvalues EBANDS = -2422.74942359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30721671 eV
energy without entropy = -412.30782867 energy(sigma->0) = -412.30742069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) :-0.1181278E+00 (-0.6121734E-03)
number of electron 674.0000008 magnetization 1.6866409
augmentation part 200.0837346 magnetization 1.6154406
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.124159 electrons x Angstroem
Tr[quadrupol] -14416.786583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -9.178876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67510E-01 rms(broyden)= 0.67507E-01
rms(prec ) = 0.74680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
22.2339 2.7653 2.7653 2.0345 2.0345 1.6114 1.6114 1.5005 1.3832 1.3832
0.8879 0.8879 0.7744 0.7744 0.6356 0.6356 0.6521 0.6521 0.5240 0.5240
0.4715 0.1087 0.3742 0.3552 0.2995 0.2705 0.2705 0.2842 0.2649 0.2488
0.2445 0.2044 0.2019 0.1890 0.1780 0.1652 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.47296520
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404220.60764517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75380896
PAW double counting = 61169.80326115 -59548.16522006
entropy T*S EENTRO = -0.00006689
eigenvalues EBANDS = -2445.95934439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42534450 eV
energy without entropy = -412.42527761 energy(sigma->0) = -412.42532220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11516
total energy-change (2. order) :-0.1230334E+00 (-0.8236577E-03)
number of electron 674.0000008 magnetization 1.6971590
augmentation part 200.1009556 magnetization 1.5533994
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.064504 electrons x Angstroem
Tr[quadrupol] -14415.838081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -4.383763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61825E-01 rms(broyden)= 0.61822E-01
rms(prec ) = 0.66868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
22.4350 2.7621 2.7621 2.0325 2.0325 1.5465 1.5465 1.5319 1.4771 1.4771
0.9424 0.9424 0.7925 0.7925 0.6355 0.6355 0.6138 0.6138 0.5436 0.5436
0.4603 0.4603 0.1087 0.3689 0.3530 0.3006 0.2706 0.2706 0.2742 0.2652
0.2487 0.2449 0.2044 0.2019 0.1890 0.1780 0.1652 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26840765
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404193.93702103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50705617
PAW double counting = 61176.64058026 -59555.12210736
entropy T*S EENTRO = -0.00047232
eigenvalues EBANDS = -2477.18171803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54837794 eV
energy without entropy = -412.54790562 energy(sigma->0) = -412.54822050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.2993744E-01 (-0.4836967E-03)
number of electron 674.0000008 magnetization 1.3499866
augmentation part 200.1130107 magnetization 1.1815989
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.023958 electrons x Angstroem
Tr[quadrupol] -14415.110507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.556741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60057E-01 rms(broyden)= 0.60056E-01
rms(prec ) = 0.64688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
22.7937 2.6417 2.6417 2.4196 2.0398 2.0398 1.5880 1.5880 1.2841 1.2841
1.0248 1.0248 0.8462 0.8462 0.6358 0.6358 0.6769 0.6769 0.7166 0.5652
0.5248 0.5248 0.1087 0.3780 0.3591 0.3102 0.2977 0.2704 0.2704 0.2671
0.2582 0.2476 0.2448 0.2044 0.2019 0.1890 0.1780 0.1652 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09553472
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404174.83691086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39470711
PAW double counting = 61176.83618107 -59555.35572090
entropy T*S EENTRO = -0.00051021
eigenvalues EBANDS = -2498.98849302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57831538 eV
energy without entropy = -412.57780517 energy(sigma->0) = -412.57814531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11979
total energy-change (2. order) :-0.1121189E+00 (-0.8492274E-03)
number of electron 674.0000008 magnetization 1.1238986
augmentation part 200.1341308 magnetization 0.9889866
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.038521 electrons x Angstroem
Tr[quadrupol] -14413.934284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 2.273148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48839E-01 rms(broyden)= 0.48837E-01
rms(prec ) = 0.51959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
22.8520 3.6331 2.5867 2.5867 2.0434 2.0434 1.6059 1.6059 1.2338 1.2338
1.1376 1.1376 0.7666 0.7666 0.7994 0.6358 0.6358 0.7229 0.7229 0.5865
0.5188 0.5188 0.4373 0.1087 0.3713 0.3535 0.3022 0.2933 0.2706 0.2706
0.2654 0.2524 0.2461 0.2461 0.2044 0.2019 0.1890 0.1780 0.1652 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.92539745
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404146.49749062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17647881
PAW double counting = 61170.03194637 -59548.57303649
entropy T*S EENTRO = -0.00086764
eigenvalues EBANDS = -2531.02975888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69043428 eV
energy without entropy = -412.68956664 energy(sigma->0) = -412.69014507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12355
total energy-change (2. order) :-0.1009361E+00 (-0.1037588E-02)
number of electron 674.0000008 magnetization 1.0299672
augmentation part 200.1525122 magnetization 0.8968939
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.125311 electrons x Angstroem
Tr[quadrupol] -14412.375028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction 6.272950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38936E-01 rms(broyden)= 0.38932E-01
rms(prec ) = 0.41533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
22.6999 5.3494 2.6607 2.6607 2.0489 2.0489 1.5756 1.5756 1.5706 1.2527
1.2527 0.8966 0.8966 0.7741 0.7741 0.8079 0.6357 0.6357 0.6771 0.6771
0.5362 0.5362 0.5377 0.1087 0.3804 0.3625 0.3306 0.2997 0.2841 0.2705
0.2705 0.2646 0.2493 0.2456 0.2456 0.2044 0.2019 0.1890 0.1780 0.1652
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.92478320
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404112.97188560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97552548
PAW double counting = 61164.79990526 -59543.34835391
entropy T*S EENTRO = -0.00105140
eigenvalues EBANDS = -2568.44719013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.79137039 eV
energy without entropy = -412.79031899 energy(sigma->0) = -412.79101992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12525
total energy-change (2. order) :-0.8613806E-01 (-0.1239756E-02)
number of electron 674.0000008 magnetization 0.5985850
augmentation part 200.1627210 magnetization 0.4391753
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.226176 electrons x Angstroem
Tr[quadrupol] -14410.436747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001497 eV
added-field ion interaction 7.273176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40464E-01 rms(broyden)= 0.40458E-01
rms(prec ) = 0.45358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
22.9662 6.8284 2.6391 2.6391 2.0581 2.0581 1.9097 1.5908 1.5908 1.2648
1.2648 0.9153 0.9153 0.8062 0.8062 0.6358 0.6358 0.6801 0.6801 0.7161
0.7161 0.5188 0.5188 0.4531 0.1087 0.3773 0.3590 0.3192 0.3008 0.2706
0.2706 0.2786 0.2655 0.2496 0.2441 0.2441 0.2044 0.2019 0.1890 0.1780
0.1652 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.92397166
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404077.33643846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81556625
PAW double counting = 61167.41805225 -59545.95581848
entropy T*S EENTRO = -0.00103485
eigenvalues EBANDS = -2605.01870353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87750845 eV
energy without entropy = -412.87647359 energy(sigma->0) = -412.87716349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.6102822E-01 (-0.5592092E-03)
number of electron 674.0000008 magnetization 0.2253535
augmentation part 200.1626840 magnetization 0.1344918
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.236015 electrons x Angstroem
Tr[quadrupol] -14410.140948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001630 eV
added-field ion interaction 17.448112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31296E-01 rms(broyden)= 0.31294E-01
rms(prec ) = 0.34724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
23.2074 7.3241 2.6918 2.6918 2.0607 2.0607 1.9676 1.6250 1.6250 1.2674
1.2674 0.9984 0.9984 0.8173 0.8173 0.6358 0.6358 0.7384 0.7384 0.6902
0.6902 0.5274 0.5274 0.4838 0.1087 0.3876 0.3681 0.3451 0.3105 0.2979
0.2703 0.2703 0.2754 0.2643 0.2484 0.2444 0.2444 0.2044 0.2019 0.1890
0.1780 0.1652 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.09877461
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404062.90896523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.73410781
PAW double counting = 61170.89697991 -59549.41255098
entropy T*S EENTRO = -0.00136629
eigenvalues EBANDS = -2629.62241322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93853667 eV
energy without entropy = -412.93717038 energy(sigma->0) = -412.93808124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10895
total energy-change (2. order) :-0.2423906E-01 (-0.1952873E-03)
number of electron 674.0000008 magnetization -0.0154945
augmentation part 200.1568647 magnetization -0.0280395
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.215689 electrons x Angstroem
Tr[quadrupol] -14410.362230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001361 eV
added-field ion interaction 20.450233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17975E-01 rms(broyden)= 0.17975E-01
rms(prec ) = 0.20167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4450
23.5159 7.7004 2.7135 2.7135 2.0601 2.0601 2.0355 1.6552 1.6552 1.2782
1.2782 1.1473 1.1473 0.8213 0.8213 0.7917 0.7917 0.6358 0.6358 0.6585
0.6585 0.5515 0.5515 0.4963 0.4963 0.1087 0.3707 0.3707 0.3377 0.3004
0.3004 0.2707 0.2707 0.2709 0.2664 0.2491 0.2439 0.2439 0.2044 0.2019
0.1890 0.1780 0.1652 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.10116424
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404064.23984050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.73106896
PAW double counting = 61171.96518371 -59550.42993322
entropy T*S EENTRO = -0.00124716
eigenvalues EBANDS = -2631.36606847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.96277573 eV
energy without entropy = -412.96152857 energy(sigma->0) = -412.96236001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10726
total energy-change (2. order) :-0.2501527E-01 (-0.1009361E-03)
number of electron 674.0000008 magnetization -0.2320237
augmentation part 200.1512313 magnetization -0.1924319
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.201598 electrons x Angstroem
Tr[quadrupol] -14410.498250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001189 eV
added-field ion interaction 20.918750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18456E-01 rms(broyden)= 0.18455E-01
rms(prec ) = 0.21417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
24.4756 7.1893 2.8353 1.9169 1.9169 1.5095 1.5095 1.5472 1.5472 1.2677
0.8278 0.8278 0.9034 0.9034 0.7656 0.7211 0.6653 0.6653 0.5737 0.5737
0.3845 0.3845 0.3752 0.3604 0.3235 0.1605 0.1682 0.1682 0.1782 0.1892
0.2021 0.2041 0.2994 0.2796 0.2539 0.2539 0.2386 0.2685 0.2605 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.56985325
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404066.79484056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.72617099
PAW double counting = 61173.37472719 -59551.81589052
entropy T*S EENTRO = -0.00102535
eigenvalues EBANDS = -2629.32368273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98779100 eV
energy without entropy = -412.98676565 energy(sigma->0) = -412.98744922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11511
total energy-change (2. order) :-0.2282425E-01 (-0.1532772E-03)
number of electron 674.0000008 magnetization -0.0979077
augmentation part 200.1385645 magnetization -0.0195707
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.177797 electrons x Angstroem
Tr[quadrupol] -14410.650821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000925 eV
added-field ion interaction 19.510008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20894E-01 rms(broyden)= 0.20892E-01
rms(prec ) = 0.24043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
24.2721 8.6406 2.8508 1.9467 1.9467 1.7961 1.7961 1.5129 1.5129 1.0999
1.0999 0.8340 0.8340 0.8903 0.8903 0.7227 0.6815 0.6815 0.5547 0.5547
0.5389 0.3859 0.3776 0.3776 0.3284 0.3284 0.1626 0.1670 0.1776 0.1816
0.1893 0.3013 0.2021 0.2041 0.2786 0.2485 0.2485 0.2661 0.2359 0.2501
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.16137572
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404074.16783045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74939856
PAW double counting = 61172.29802766 -59550.67153195
entropy T*S EENTRO = -0.00079176
eigenvalues EBANDS = -2620.65615976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01061525 eV
energy without entropy = -413.00982350 energy(sigma->0) = -413.01035133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11134
total energy-change (2. order) :-0.5076272E-01 (-0.8408253E-04)
number of electron 674.0000008 magnetization 0.0525271
augmentation part 200.1325619 magnetization 0.0968866
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.171685 electrons x Angstroem
Tr[quadrupol] -14410.526015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000862 eV
added-field ion interaction 19.351559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11812E-01 rms(broyden)= 0.11810E-01
rms(prec ) = 0.12980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
24.0779 9.8394 2.8071 1.9732 1.9732 1.9270 1.9270 1.5094 1.5094 1.1003
1.1003 0.8371 0.8371 0.9246 0.9246 0.7262 0.6808 0.6808 0.5655 0.5655
0.5729 0.3978 0.3978 0.3826 0.3583 0.3273 0.1599 0.3113 0.3014 0.1667
0.1757 0.1788 0.1892 0.2020 0.2041 0.2765 0.2664 0.2492 0.2492 0.2366
0.2439 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.00298961
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404073.79561822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.71023831
PAW double counting = 61175.15930954 -59553.53474052
entropy T*S EENTRO = -0.00100733
eigenvalues EBANDS = -2620.87944609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.06137797 eV
energy without entropy = -413.06037064 energy(sigma->0) = -413.06104219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11033
total energy-change (2. order) :-0.3816466E-01 (-0.5274920E-04)
number of electron 674.0000008 magnetization 0.0577593
augmentation part 200.1293987 magnetization 0.0665346
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.165193 electrons x Angstroem
Tr[quadrupol] -14410.446413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000798 eV
added-field ion interaction 18.619789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12558E-01 rms(broyden)= 0.12558E-01
rms(prec ) = 0.16890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
24.0918 10.2775 2.8189 1.9759 1.9759 2.0184 2.0184 1.5066 1.5066 1.2667
0.9969 0.9969 0.8472 0.8472 0.7853 0.7411 0.7411 0.6629 0.6629 0.6225
0.6225 0.5373 0.4360 0.3772 0.3772 0.3372 0.3266 0.1574 0.3038 0.3015
0.1667 0.1732 0.1783 0.1891 0.2021 0.2041 0.2753 0.2492 0.2492 0.2665
0.2376 0.2425 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.27128335
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404074.12192051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67996360
PAW double counting = 61176.33078659 -59554.70942577
entropy T*S EENTRO = -0.00107582
eigenvalues EBANDS = -2619.82605079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09954263 eV
energy without entropy = -413.09846681 energy(sigma->0) = -413.09918402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9891
total energy-change (2. order) :-0.2362431E-01 (-0.1622978E-04)
number of electron 674.0000008 magnetization 0.0396971
augmentation part 200.1298057 magnetization 0.0419496
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.159248 electrons x Angstroem
Tr[quadrupol] -14410.433455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000742 eV
added-field ion interaction 17.474603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10153E-01 rms(broyden)= 0.10152E-01
rms(prec ) = 0.13492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
24.1223 10.5842 2.8885 1.9875 1.9875 2.1193 2.1193 1.5027 1.5027 1.3686
1.0789 1.0789 0.8301 0.8301 0.8185 0.8185 0.7468 0.6975 0.6975 0.6173
0.6173 0.5262 0.5183 0.3783 0.3783 0.3704 0.3456 0.3245 0.1577 0.1667
0.1733 0.1784 0.1891 0.2021 0.2042 0.2982 0.3012 0.2494 0.2494 0.2744
0.2665 0.2380 0.2420 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.12615348
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404075.21486251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66011969
PAW double counting = 61174.93958626 -59553.31724953
entropy T*S EENTRO = -0.00102922
eigenvalues EBANDS = -2617.59278183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12316694 eV
energy without entropy = -413.12213772 energy(sigma->0) = -413.12282387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10038
total energy-change (2. order) :-0.1758207E-01 (-0.1462654E-04)
number of electron 674.0000008 magnetization 0.0640757
augmentation part 200.1301082 magnetization 0.0640052
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.151429 electrons x Angstroem
Tr[quadrupol] -14410.438821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000671 eV
added-field ion interaction 16.164782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86111E-02 rms(broyden)= 0.86108E-02
rms(prec ) = 0.11685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
16.5708 9.2380 2.3309 2.3309 1.7481 1.7481 1.8020 1.3690 1.3690 1.0568
1.0568 0.8742 0.8742 0.7241 0.7241 0.7362 0.7045 0.7045 0.5490 0.4439
0.4439 0.4041 0.1245 0.3647 0.1664 0.1664 0.1776 0.1889 0.2017 0.3246
0.3209 0.3209 0.3036 0.2931 0.2328 0.2731 0.2598 0.2551 0.2400 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.81640393
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404076.72247490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64654349
PAW double counting = 61174.00483289 -59552.38569487
entropy T*S EENTRO = -0.00102257
eigenvalues EBANDS = -2614.77623370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14074901 eV
energy without entropy = -413.13972644 energy(sigma->0) = -413.14040816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9198
total energy-change (2. order) :-0.6157179E-02 (-0.7009524E-05)
number of electron 674.0000008 magnetization 0.0515863
augmentation part 200.1301363 magnetization 0.0427980
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.147617 electrons x Angstroem
Tr[quadrupol] -14410.437950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000638 eV
added-field ion interaction 15.317385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59092E-02 rms(broyden)= 0.59090E-02
rms(prec ) = 0.77261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
16.6035 9.2741 2.6258 2.3367 1.7470 1.7470 1.8807 1.3698 1.3698 1.1510
0.9716 0.9716 0.8777 0.8777 0.7224 0.7224 0.6832 0.6832 0.5418 0.5226
0.4401 0.4401 0.4042 0.1241 0.3566 0.1664 0.1664 0.1776 0.1889 0.2017
0.3248 0.3209 0.3044 0.3044 0.2319 0.2804 0.2702 0.2590 0.2548 0.2459
0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.96904021
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404077.60396028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64264692
PAW double counting = 61174.29909815 -59552.68658622
entropy T*S EENTRO = -0.00107289
eigenvalues EBANDS = -2613.04296879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14690619 eV
energy without entropy = -413.14583330 energy(sigma->0) = -413.14654856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8030
total energy-change (2. order) :-0.1800623E-02 (-0.3541901E-05)
number of electron 674.0000008 magnetization 0.0367442
augmentation part 200.1305157 magnetization 0.0284641
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.142547 electrons x Angstroem
Tr[quadrupol] -14410.485472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000594 eV
added-field ion interaction 14.791263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37535E-02 rms(broyden)= 0.37532E-02
rms(prec ) = 0.48134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
16.6003 9.2930 2.8174 2.2878 1.7468 1.7468 1.9590 1.3695 1.3695 1.2501
1.0395 1.0395 0.8623 0.8623 0.7070 0.7070 0.6888 0.6888 0.6719 0.5439
0.4510 0.4510 0.1206 0.4006 0.3693 0.1662 0.1662 0.1776 0.1889 0.2017
0.3311 0.3311 0.3251 0.3013 0.3013 0.2287 0.2742 0.2402 0.2463 0.2583
0.2583 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.44296139
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404078.97346202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64467334
PAW double counting = 61173.86653103 -59552.25704539
entropy T*S EENTRO = -0.00103933
eigenvalues EBANDS = -2611.14822255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14870682 eV
energy without entropy = -413.14766749 energy(sigma->0) = -413.14836037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7137
total energy-change (2. order) :-0.9645399E-03 (-0.2004356E-05)
number of electron 674.0000008 magnetization 0.0245027
augmentation part 200.1306703 magnetization 0.0179530
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.138256 electrons x Angstroem
Tr[quadrupol] -14410.527670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000559 eV
added-field ion interaction 14.346097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24501E-02 rms(broyden)= 0.24497E-02
rms(prec ) = 0.31249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
16.7205 9.5431 3.0312 2.2100 2.2100 1.7487 1.7487 1.4219 1.4219 1.3007
1.3007 0.9086 0.9086 0.9553 0.9553 0.7038 0.7038 0.6629 0.6629 0.5474
0.5012 0.4433 0.4433 0.1130 0.4001 0.3601 0.1662 0.1662 0.1776 0.1889
0.2017 0.3392 0.3150 0.3150 0.3026 0.2932 0.2304 0.2742 0.2403 0.2600
0.2457 0.2508 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.99783056
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404080.14563244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64717599
PAW double counting = 61173.42152213 -59551.81412649
entropy T*S EENTRO = -0.00103253
eigenvalues EBANDS = -2609.53230529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14967136 eV
energy without entropy = -413.14863883 energy(sigma->0) = -413.14932718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7537
total energy-change (2. order) :-0.1581423E-02 (-0.2755019E-05)
number of electron 674.0000008 magnetization 0.0203186
augmentation part 200.1305499 magnetization 0.0144799
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.133099 electrons x Angstroem
Tr[quadrupol] -14410.547720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000518 eV
added-field ion interaction 13.413854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21382E-02 rms(broyden)= 0.21379E-02
rms(prec ) = 0.27300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
16.8670 9.8412 3.1436 2.3446 2.3446 1.7526 1.7526 1.4527 1.4527 1.4137
1.4137 0.9257 0.9257 0.9166 0.9166 0.7026 0.7026 0.6660 0.6660 0.5763
0.5099 0.4587 0.4587 0.1120 0.4049 0.3895 0.3548 0.1661 0.1661 0.1776
0.1889 0.2017 0.3349 0.3112 0.3112 0.3034 0.2306 0.2906 0.2737 0.2403
0.2594 0.2458 0.2506 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.06562875
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404081.46370252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64966062
PAW double counting = 61172.97813003 -59551.37375310
entropy T*S EENTRO = -0.00102599
eigenvalues EBANDS = -2607.28308728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15125278 eV
energy without entropy = -413.15022679 energy(sigma->0) = -413.15091078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7078
total energy-change (2. order) :-0.9488087E-03 (-0.1720103E-05)
number of electron 674.0000008 magnetization 0.0191940
augmentation part 200.1304323 magnetization 0.0136704
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.130209 electrons x Angstroem
Tr[quadrupol] -14410.551561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000496 eV
added-field ion interaction 12.734061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13641E-02 rms(broyden)= 0.13636E-02
rms(prec ) = 0.16884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
14.8567 9.0565 3.0611 2.5774 1.6251 1.6251 1.7921 1.5484 1.5484 1.1898
1.1898 0.7920 0.7920 0.8650 0.7408 0.6481 0.6481 0.5736 0.5736 0.4880
0.4442 0.4442 0.1118 0.3984 0.1659 0.1659 0.1775 0.1888 0.3453 0.3226
0.3180 0.3046 0.2814 0.2743 0.2351 0.2396 0.2443 0.2493 0.2579 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.38585801
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404082.22534874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65108835
PAW double counting = 61172.85724241 -59551.25512537
entropy T*S EENTRO = -0.00102978
eigenvalues EBANDS = -2605.84178319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15220159 eV
energy without entropy = -413.15117181 energy(sigma->0) = -413.15185833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6809
total energy-change (2. order) :-0.4991514E-03 (-0.1094632E-05)
number of electron 674.0000008 magnetization 0.0152319
augmentation part 200.1304902 magnetization 0.0105010
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.128161 electrons x Angstroem
Tr[quadrupol] -14410.552462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction 12.151400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10596E-02 rms(broyden)= 0.10590E-02
rms(prec ) = 0.11607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
15.2070 9.1144 3.4025 2.5202 1.6238 1.6238 1.8122 1.7385 1.7385 1.1299
1.1299 0.9061 0.9061 0.8621 0.7481 0.6479 0.6479 0.6113 0.5501 0.5129
0.5129 0.1017 0.4032 0.3994 0.3994 0.1659 0.1659 0.1774 0.1888 0.3321
0.3258 0.3143 0.3009 0.2782 0.2743 0.2572 0.2572 0.2355 0.2493 0.2397
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.80321172
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404082.79376120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65192617
PAW double counting = 61172.93345223 -59551.33371117
entropy T*S EENTRO = -0.00102338
eigenvalues EBANDS = -2604.68969182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15270074 eV
energy without entropy = -413.15167736 energy(sigma->0) = -413.15235961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6610
total energy-change (2. order) :-0.3365201E-03 (-0.7924308E-06)
number of electron 674.0000008 magnetization 0.0116805
augmentation part 200.1303802 magnetization 0.0082716
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.125963 electrons x Angstroem
Tr[quadrupol] -14410.554543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 11.567200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90561E-03 rms(broyden)= 0.90485E-03
rms(prec ) = 0.10133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
15.2045 9.0794 3.5160 2.4730 1.6186 1.6186 2.1751 1.7495 1.7495 1.1982
1.1982 0.8589 0.8589 0.8648 0.8648 0.7036 0.6619 0.6619 0.5694 0.5694
0.5281 0.1129 0.4492 0.4135 0.4135 0.1659 0.1659 0.1773 0.1888 0.3400
0.3260 0.3147 0.3147 0.2951 0.2277 0.2778 0.2744 0.2567 0.2567 0.2397
0.2437 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.21902803
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404083.39868465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65306037
PAW double counting = 61172.97691338 -59551.37848496
entropy T*S EENTRO = -0.00102532
eigenvalues EBANDS = -2603.50074082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15303726 eV
energy without entropy = -413.15201194 energy(sigma->0) = -413.15269548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5511
total energy-change (2. order) :-0.1526056E-03 (-0.4220914E-06)
number of electron 674.0000008 magnetization 0.0044846
augmentation part 200.1303015 magnetization 0.0022995
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.124536 electrons x Angstroem
Tr[quadrupol] -14410.552459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000454 eV
added-field ion interaction 11.064555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83451E-03 rms(broyden)= 0.83370E-03
rms(prec ) = 0.94480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
15.3785 9.2014 4.1900 2.3928 2.3928 1.6674 1.6674 1.7580 1.6690 1.2316
1.2316 1.1609 0.8229 0.8229 0.9494 0.7188 0.6587 0.6587 0.6016 0.5408
0.5217 0.5217 0.1286 0.3991 0.3991 0.3943 0.1660 0.1660 0.1772 0.1889
0.3419 0.3348 0.3176 0.2155 0.2984 0.2846 0.2751 0.2716 0.2398 0.2435
0.2559 0.2559 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.71639408
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404083.82457467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65377126
PAW double counting = 61173.06058755 -59551.46242713
entropy T*S EENTRO = -0.00102050
eigenvalues EBANDS = -2602.57281717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15318986 eV
energy without entropy = -413.15216937 energy(sigma->0) = -413.15284970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5680
total energy-change (2. order) :-0.1221525E-03 (-0.2980566E-06)
number of electron 674.0000008 magnetization 0.0013556
augmentation part 200.1302537 magnetization 0.0005044
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.124737 electrons x Angstroem
Tr[quadrupol] -14410.268270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction 5.127715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11066E-02 rms(broyden)= 0.11060E-02
rms(prec ) = 0.15932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
15.3851 9.1953 4.2121 2.4775 2.4775 1.6800 1.6800 1.7466 1.6373 1.4093
1.2603 1.2603 0.8011 0.8011 0.9410 0.6983 0.6983 0.6677 0.6677 0.0552
0.5575 0.5575 0.5447 0.5289 0.4008 0.4008 0.3778 0.1656 0.1659 0.1773
0.1888 0.3419 0.2117 0.3157 0.3183 0.2981 0.2825 0.2720 0.2720 0.2398
0.2543 0.2433 0.2487 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.77955240
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404084.21084051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65445206
PAW double counting = 61173.03179135 -59551.43333081
entropy T*S EENTRO = -0.00101474
eigenvalues EBANDS = -2596.25081849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15331202 eV
energy without entropy = -413.15229728 energy(sigma->0) = -413.15297377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3115
total energy-change (2. order) :-0.4000956E-04 (-0.5126292E-07)
number of electron 674.0000008 magnetization -0.0036301
augmentation part 200.1302680 magnetization -0.0038432
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.124917 electrons x Angstroem
Tr[quadrupol] -14410.118287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction 2.153452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63009E-03 rms(broyden)= 0.62904E-03
rms(prec ) = 0.93598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
10.5735 5.3800 4.0434 2.3438 2.3438 1.5204 1.5204 1.9890 1.6723 1.2247
0.7940 0.7940 0.9277 0.9277 0.7994 0.7279 0.6855 0.6111 0.6111 0.0575
0.4561 0.4561 0.4645 0.4108 0.3779 0.1659 0.1654 0.1888 0.3356 0.2124
0.3178 0.3005 0.2966 0.2815 0.2729 0.2544 0.2394 0.2472 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80528783
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404084.22146516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65428982
PAW double counting = 61173.00215294 -59551.40341745
entropy T*S EENTRO = -0.00101559
eigenvalues EBANDS = -2593.26608112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15335203 eV
energy without entropy = -413.15233643 energy(sigma->0) = -413.15301350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4025
total energy-change (2. order) :-0.6526792E-04 (-0.8795100E-07)
number of electron 674.0000008 magnetization -0.0013831
augmentation part 200.1303503 magnetization -0.0006663
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.124345 electrons x Angstroem
Tr[quadrupol] -14410.045786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction 0.659584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38006E-03 rms(broyden)= 0.37824E-03
rms(prec ) = 0.46896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
10.6234 5.3789 4.5328 2.3306 2.3306 2.2587 1.5167 1.5167 1.6676 1.2365
0.7770 0.7770 0.9356 0.8954 0.8954 0.8092 0.7105 0.6294 0.6294 0.0365
0.5901 0.4668 0.4668 0.3949 0.3949 0.1652 0.1659 0.1887 0.3372 0.3206
0.2124 0.3009 0.2948 0.2821 0.2731 0.2384 0.2542 0.2542 0.2438 0.2452
0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31142456
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404084.24119076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65394259
PAW double counting = 61172.91287293 -59551.31379075
entropy T*S EENTRO = -0.00101958
eigenvalues EBANDS = -2591.75255299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15341729 eV
energy without entropy = -413.15239771 energy(sigma->0) = -413.15307743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3406
total energy-change (2. order) :-0.3274091E-04 (-0.6177103E-07)
number of electron 674.0000008 magnetization -0.0011289
augmentation part 200.1303122 magnetization -0.0007828
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.123571 electrons x Angstroem
Tr[quadrupol] -14410.017364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -0.081902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57251E-03 rms(broyden)= 0.57134E-03
rms(prec ) = 0.82355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
10.6317 5.3396 4.7737 2.3399 2.3165 2.3165 1.5024 1.5024 1.6968 1.1833
1.1833 0.7709 0.7709 0.8707 0.8707 0.9004 0.7298 0.6679 0.6679 0.6132
0.0419 0.4844 0.4844 0.3888 0.3888 0.1652 0.1658 0.1886 0.1934 0.3358
0.3219 0.3219 0.2119 0.3013 0.2946 0.2821 0.2731 0.2392 0.2444 0.2444
0.2548 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56994347
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404084.39745485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65421018
PAW double counting = 61172.93534071 -59551.33623778
entropy T*S EENTRO = -0.00102069
eigenvalues EBANDS = -2590.85512780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15345004 eV
energy without entropy = -413.15242934 energy(sigma->0) = -413.15310980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2826
total energy-change (2. order) :-0.1110812E-04 (-0.2839095E-07)
number of electron 674.0000008 magnetization -0.0006042
augmentation part 200.1303076 magnetization -0.0003365
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.123197 electrons x Angstroem
Tr[quadrupol] -14410.022630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction -0.081655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43913E-03 rms(broyden)= 0.43763E-03
rms(prec ) = 0.63373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
10.6625 5.1356 5.1356 2.3588 2.3588 2.3179 1.5151 1.5151 1.8620 1.5486
1.2161 0.7230 0.7230 0.8740 0.8740 0.8284 0.8284 0.7087 0.7087 0.5951
0.5951 0.0539 0.4587 0.3881 0.3881 0.3405 0.3405 0.1651 0.1658 0.1887
0.1812 0.3391 0.2132 0.3044 0.2986 0.2986 0.2822 0.2724 0.2375 0.2548
0.2517 0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57019397
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404084.48151213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65435441
PAW double counting = 61172.92937934 -59551.33017846
entropy T*S EENTRO = -0.00102002
eigenvalues EBANDS = -2590.77157496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15346114 eV
energy without entropy = -413.15244112 energy(sigma->0) = -413.15312114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3404
total energy-change (2. order) :-0.1207601E-04 (-0.5158773E-07)
number of electron 674.0000008 magnetization 0.0017457
augmentation part 200.1303064 magnetization 0.0018193
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.122496 electrons x Angstroem
Tr[quadrupol] -14410.029546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -0.081190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61015E-03 rms(broyden)= 0.60907E-03
rms(prec ) = 0.89819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
10.6600 5.7500 5.2011 2.6391 2.2480 2.2480 1.9817 1.4622 1.4622 1.6393
1.2167 0.7590 0.7590 0.9866 0.8595 0.8595 0.8624 0.6961 0.6432 0.6432
0.6287 0.0483 0.4802 0.4122 0.4122 0.4189 0.3898 0.1752 0.1658 0.1648
0.1890 0.3384 0.3262 0.2107 0.3028 0.2949 0.2820 0.2745 0.2650 0.2391
0.2441 0.2441 0.2549 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57066362
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404084.58172894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65446087
PAW double counting = 61172.90000653 -59551.30060882
entropy T*S EENTRO = -0.00102165
eigenvalues EBANDS = -2590.67214154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15347322 eV
energy without entropy = -413.15245157 energy(sigma->0) = -413.15313267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2687
total energy-change (2. order) :-0.8082367E-05 (-0.2441697E-07)
number of electron 674.0000008 magnetization 0.0017457
augmentation part 200.1303064 magnetization 0.0018193
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.122076 electrons x Angstroem
Tr[quadrupol] -14410.053272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction 0.283318 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93517499
Ewald energy TEWEN = 354231.32626340
-Hartree energ DENC = -404084.66779371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65464075
PAW double counting = 61172.89701942 -59551.29750034
entropy T*S EENTRO = -0.00102077
eigenvalues EBANDS = -2590.95089836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15348130 eV
energy without entropy = -413.15246053 energy(sigma->0) = -413.15314104
--------------------------------------------------------------------------------------------------------
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 -73.9757 2 -73.9664 3 -73.9768 4 -73.9681 5 -73.9700
6 -73.9620 7 -73.9707 8 -73.9683 9 -73.9746 10 -73.9723
11 -73.9768 12 -73.9721 13 -73.9721 14 -73.9732 15 -73.9728
16 -73.9691 17 -74.5014 18 -74.4952 19 -74.4910 20 -74.4869
21 -74.4877 22 -74.4879 23 -74.4823 24 -74.4954 25 -74.4906
26 -74.4874 27 -74.4865 28 -74.4908 29 -74.5032 30 -74.5031
31 -74.4880 32 -74.5001 33 -74.4932 34 -74.4736 35 -74.5170
36 -74.4956 37 -74.4820 38 -74.4882 39 -74.4903 40 -74.4969
41 -74.4760 42 -74.4768 43 -74.4712 44 -74.4769 45 -74.4685
46 -74.4899 47 -74.5237 48 -74.4768 49 -73.9680 50 -73.9603
51 -73.9856 52 -73.9660 53 -74.0076 54 -73.9602 55 -73.9616
56 -73.9840 57 -73.9688 58 -73.9610 59 -73.9734 60 -73.9777
61 -73.9835 62 -73.9501 63 -73.9741 64 -73.9851 65 -38.0309
66 -39.9323 67 -39.8800 68 -40.3502 69 -76.7009 70 -76.5090
71 -75.9335 72 -76.1684 73 -94.6566
E-fermi : -0.3149 XC(G=0): -5.1523 alpha+bet : -5.3834
Fermi energy: -0.3149261365
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5625 1.00000
2 -21.1498 1.00000
3 -20.2306 1.00000
4 -19.3344 1.00000
5 -11.2867 1.00000
6 -9.9280 1.00000
7 -9.0207 1.00000
8 -8.5913 1.00000
9 -8.5235 1.00000
10 -8.0922 1.00000
11 -8.0897 1.00000
12 -8.0888 1.00000
13 -8.0858 1.00000
14 -8.0827 1.00000
15 -8.0803 1.00000
16 -7.4504 1.00000
17 -7.4017 1.00000
18 -7.1601 1.00000
19 -7.1571 1.00000
20 -7.1552 1.00000
21 -7.0199 1.00000
22 -7.0158 1.00000
23 -7.0148 1.00000
24 -7.0068 1.00000
25 -6.9987 1.00000
26 -6.9944 1.00000
27 -6.9911 1.00000
28 -6.9860 1.00000
29 -6.9826 1.00000
30 -6.6211 1.00000
31 -6.5611 1.00000
32 -6.5527 1.00000
33 -6.5509 1.00000
34 -6.4893 1.00000
35 -6.2775 1.00000
36 -6.2533 1.00000
37 -6.2504 1.00000
38 -6.2489 1.00000
39 -6.2477 1.00000
40 -6.2442 1.00000
41 -6.2412 1.00000
42 -6.2395 1.00000
43 -6.2392 1.00000
44 -6.2374 1.00000
45 -6.2363 1.00000
46 -6.2340 1.00000
47 -6.2320 1.00000
48 -6.2313 1.00000
49 -6.2277 1.00000
50 -6.1481 1.00000
51 -6.1386 1.00000
52 -6.1347 1.00000
53 -6.0922 1.00000
54 -6.0892 1.00000
55 -6.0817 1.00000
56 -6.0804 1.00000
57 -6.0788 1.00000
58 -6.0773 1.00000
59 -5.9601 1.00000
60 -5.8970 1.00000
61 -5.8827 1.00000
62 -5.8800 1.00000
63 -5.8774 1.00000
64 -5.8738 1.00000
65 -5.7892 1.00000
66 -5.7634 1.00000
67 -5.7617 1.00000
68 -5.7595 1.00000
69 -5.7576 1.00000
70 -5.7546 1.00000
71 -5.7319 1.00000
72 -5.4257 1.00000
73 -5.4112 1.00000
74 -5.4101 1.00000
75 -5.4073 1.00000
76 -5.4051 1.00000
77 -5.4035 1.00000
78 -5.3466 1.00000
79 -5.3091 1.00000
80 -5.2999 1.00000
81 -5.2664 1.00000
82 -5.2589 1.00000
83 -5.2500 1.00000
84 -5.2480 1.00000
85 -5.2450 1.00000
86 -5.2420 1.00000
87 -5.2106 1.00000
88 -5.2076 1.00000
89 -5.2054 1.00000
90 -5.2044 1.00000
91 -5.2010 1.00000
92 -5.1990 1.00000
93 -5.1387 1.00000
94 -4.8206 1.00000
95 -4.8048 1.00000
96 -4.7964 1.00000
97 -4.7869 1.00000
98 -4.7853 1.00000
99 -4.7837 1.00000
100 -4.7503 1.00000
101 -4.7436 1.00000
102 -4.7415 1.00000
103 -4.7378 1.00000
104 -4.7363 1.00000
105 -4.7356 1.00000
106 -4.7327 1.00000
107 -4.7317 1.00000
108 -4.7297 1.00000
109 -4.7294 1.00000
110 -4.7226 1.00000
111 -4.7107 1.00000
112 -4.6287 1.00000
113 -4.6068 1.00000
114 -4.6038 1.00000
115 -4.6020 1.00000
116 -4.5979 1.00000
117 -4.5962 1.00000
118 -4.5462 1.00000
119 -4.3383 1.00000
120 -4.3192 1.00000
121 -4.3155 1.00000
122 -4.3119 1.00000
123 -4.3064 1.00000
124 -4.3023 1.00000
125 -4.2985 1.00000
126 -4.2974 1.00000
127 -4.2931 1.00000
128 -4.2250 1.00000
129 -4.2208 1.00000
130 -4.2114 1.00000
131 -4.1739 1.00000
132 -4.1612 1.00000
133 -4.1531 1.00000
134 -4.1495 1.00000
135 -4.1473 1.00000
136 -4.1449 1.00000
137 -4.1408 1.00000
138 -4.0316 1.00000
139 -4.0064 1.00000
140 -4.0033 1.00000
141 -3.9984 1.00000
142 -3.9976 1.00000
143 -3.9939 1.00000
144 -3.9912 1.00000
145 -3.9890 1.00000
146 -3.9874 1.00000
147 -3.8795 1.00000
148 -3.8770 1.00000
149 -3.8410 1.00000
150 -3.7707 1.00000
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152 -3.7673 1.00000
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154 -3.7561 1.00000
155 -3.7379 1.00000
156 -3.6903 1.00000
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159 -3.6020 1.00000
160 -3.5188 1.00000
161 -3.5153 1.00000
162 -3.5139 1.00000
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164 -3.5048 1.00000
165 -3.5040 1.00000
166 -3.4163 1.00000
167 -3.4115 1.00000
168 -3.4077 1.00000
169 -3.4031 1.00000
170 -3.4000 1.00000
171 -3.3907 1.00000
172 -3.3849 1.00000
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175 -3.3381 1.00000
176 -3.3317 1.00000
177 -3.3294 1.00000
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180 -3.3212 1.00000
181 -3.3196 1.00000
182 -3.3185 1.00000
183 -3.3156 1.00000
184 -3.3152 1.00000
185 -3.3124 1.00000
186 -3.3104 1.00000
187 -3.3076 1.00000
188 -3.3041 1.00000
189 -3.3016 1.00000
190 -3.3009 1.00000
191 -3.2986 1.00000
192 -3.2965 1.00000
193 -3.2418 1.00000
194 -3.1975 1.00000
195 -3.1838 1.00000
196 -3.1802 1.00000
197 -3.1756 1.00000
198 -3.1702 1.00000
199 -3.1657 1.00000
200 -3.1502 1.00000
201 -3.1242 1.00000
202 -3.1169 1.00000
203 -3.1104 1.00000
204 -3.1064 1.00000
205 -3.0938 1.00000
206 -3.0518 1.00000
207 -3.0397 1.00000
208 -3.0318 1.00000
209 -3.0216 1.00000
210 -3.0181 1.00000
211 -2.9990 1.00000
212 -2.9927 1.00000
213 -2.9891 1.00000
214 -2.9748 1.00000
215 -2.8655 1.00000
216 -2.6896 1.00000
217 -2.6187 1.00000
218 -2.6172 1.00000
219 -2.6147 1.00000
220 -2.6123 1.00000
221 -2.6064 1.00000
222 -2.6045 1.00000
223 -2.5449 1.00000
224 -2.5424 1.00000
225 -2.5409 1.00000
226 -2.5382 1.00000
227 -2.5365 1.00000
228 -2.5309 1.00000
229 -2.4857 1.00000
230 -2.4852 1.00000
231 -2.4791 1.00000
232 -2.4323 1.00000
233 -2.4138 1.00000
234 -2.3922 1.00000
235 -2.3445 1.00000
236 -2.3413 1.00000
237 -2.3382 1.00000
238 -2.3327 1.00000
239 -2.3297 1.00000
240 -2.3254 1.00000
241 -2.2589 1.00000
242 -2.2480 1.00000
243 -2.2470 1.00000
244 -2.2400 1.00000
245 -2.2315 1.00000
246 -2.1232 1.00000
247 -1.9748 1.00000
248 -1.9535 1.00000
249 -1.9521 1.00000
250 -1.9457 1.00000
251 -1.9417 1.00000
252 -1.9370 1.00000
253 -1.9321 1.00000
254 -1.9098 1.00000
255 -1.8901 1.00000
256 -1.8752 1.00000
257 -1.8663 1.00000
258 -1.8641 1.00000
259 -1.8593 1.00000
260 -1.8577 1.00000
261 -1.8402 1.00000
262 -1.8369 1.00000
263 -1.8343 1.00000
264 -1.8291 1.00000
265 -1.8278 1.00000
266 -1.8248 1.00000
267 -1.7931 1.00000
268 -1.7246 1.00000
269 -1.6733 1.00000
270 -1.6537 1.00000
271 -1.6521 1.00000
272 -1.6469 1.00000
273 -1.6405 1.00000
274 -1.6373 1.00000
275 -1.6054 1.00000
276 -1.5917 1.00000
277 -1.5848 1.00000
278 -1.5805 1.00000
279 -1.5513 1.00000
280 -1.5441 1.00000
281 -1.5390 1.00000
282 -1.5311 1.00000
283 -1.5306 1.00000
284 -1.5132 1.00000
285 -1.5069 1.00000
286 -1.4995 1.00000
287 -1.4375 1.00000
288 -1.3808 1.00000
289 -1.3788 1.00000
290 -1.3743 1.00000
291 -1.3720 1.00000
292 -1.3667 1.00000
293 -1.3643 1.00000
294 -1.3367 1.00000
295 -1.2673 1.00000
296 -1.2633 1.00000
297 -1.2554 1.00000
298 -1.0878 1.00000
299 -1.0731 1.00000
300 -1.0408 1.00000
301 -0.8589 1.00000
302 -0.8576 1.00000
303 -0.8537 1.00000
304 -0.8514 1.00000
305 -0.8493 1.00000
306 -0.8451 1.00000
307 -0.7882 1.00000
308 -0.7860 1.00000
309 -0.6801 1.00000
310 -0.6672 1.00000
311 -0.6523 1.00000
312 -0.6475 1.00000
313 -0.6432 1.00000
314 -0.6333 1.00000
315 -0.5880 1.00000
316 -0.5360 1.00000
317 -0.5234 1.00000
318 -0.4753 1.00003
319 -0.4483 1.00053
320 -0.4457 1.00068
321 -0.4405 1.00110
322 -0.3407 0.87851
323 -0.3286 0.72217
324 -0.2838 0.07029
325 -0.2801 0.04121
326 -0.2774 0.02399
327 -0.2735 0.00320
328 -0.2724 -0.00167
329 -0.2719 -0.00407
330 -0.2712 -0.00677
331 -0.2688 -0.01497
332 -0.2675 -0.01882
333 -0.2625 -0.02949
334 -0.2575 -0.03448
335 -0.2555 -0.03525
336 -0.2221 -0.01237
337 -0.2214 -0.01184
338 -0.2173 -0.00929
339 -0.0807 -0.00000
340 -0.0589 -0.00000
341 -0.0391 -0.00000
342 -0.0389 -0.00000
343 -0.0372 -0.00000
344 -0.0361 -0.00000
345 -0.0336 -0.00000
346 -0.0257 -0.00000
347 -0.0200 -0.00000
348 -0.0158 -0.00000
349 -0.0117 -0.00000
350 -0.0092 -0.00000
351 -0.0074 -0.00000
352 -0.0038 -0.00000
353 0.0703 -0.00000
354 0.2699 -0.00000
355 0.2713 -0.00000
356 0.2723 -0.00000
357 0.2952 -0.00000
358 0.2962 -0.00000
359 0.2971 -0.00000
360 0.3614 -0.00000
361 0.6078 -0.00000
362 0.6328 -0.00000
363 0.6771 -0.00000
364 1.5399 0.00000
365 1.6244 0.00000
366 1.7484 0.00000
367 1.7493 0.00000
368 1.7501 0.00000
369 1.7519 0.00000
370 1.7529 0.00000
371 1.7586 0.00000
372 1.9994 0.00000
373 2.0685 0.00000
374 2.0732 0.00000
375 2.0811 0.00000
376 2.0899 0.00000
377 2.1005 0.00000
378 2.1096 0.00000
379 2.1900 0.00000
380 2.2568 0.00000
381 2.2811 0.00000
382 2.2869 0.00000
383 2.2946 0.00000
384 2.2988 0.00000
385 2.3618 0.00000
386 2.4130 0.00000
387 2.4281 0.00000
388 2.4336 0.00000
389 2.5812 0.00000
390 2.7598 0.00000
391 2.7619 0.00000
392 2.8082 0.00000
393 3.3369 0.00000
394 3.3984 0.00000
395 3.4089 0.00000
396 3.4274 0.00000
397 3.4670 0.00000
398 3.4913 0.00000
399 3.6959 0.00000
400 4.3406 0.00000
401 4.3706 0.00000
402 4.4089 0.00000
403 4.4096 0.00000
404 4.5126 0.00000
405 4.6703 0.00000
406 5.0465 0.00000
407 5.1815 0.00000
408 5.1938 0.00000
409 5.2480 0.00000
410 5.2827 0.00000
411 5.3084 0.00000
412 5.3233 0.00000
413 5.3532 0.00000
414 5.6496 0.00000
415 5.7020 0.00000
416 5.7193 0.00000
417 5.7424 0.00000
418 5.7938 0.00000
419 5.8342 0.00000
420 5.8446 0.00000
421 5.9698 0.00000
422 6.1484 0.00000
423 6.1740 0.00000
424 6.2345 0.00000
425 6.2843 0.00000
426 6.3054 0.00000
427 6.3303 0.00000
428 6.3836 0.00000
429 6.4274 0.00000
430 6.6888 0.00000
431 6.6979 0.00000
432 6.7259 0.00000
433 6.7724 0.00000
434 6.8484 0.00000
435 6.8748 0.00000
436 6.8989 0.00000
437 7.0266 0.00000
438 7.0579 0.00000
439 7.0706 0.00000
440 7.0864 0.00000
441 7.1787 0.00000
442 7.2550 0.00000
443 7.3045 0.00000
444 7.3444 0.00000
445 7.3762 0.00000
446 7.4234 0.00000
447 7.4629 0.00000
448 7.5045 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.5624 1.00000
2 -21.1497 1.00000
3 -20.2305 1.00000
4 -19.3344 1.00000
5 -11.2866 1.00000
6 -9.6846 1.00000
7 -9.0280 1.00000
8 -8.9969 1.00000
9 -8.5638 1.00000
10 -8.3947 1.00000
11 -8.3901 1.00000
12 -8.3094 1.00000
13 -7.6773 1.00000
14 -7.5050 1.00000
15 -7.5020 1.00000
16 -7.3746 1.00000
17 -7.2099 1.00000
18 -7.1732 1.00000
19 -7.1673 1.00000
20 -7.1596 1.00000
21 -7.1483 1.00000
22 -6.9896 1.00000
23 -6.9857 1.00000
24 -6.9310 1.00000
25 -6.8309 1.00000
26 -6.8292 1.00000
27 -6.7901 1.00000
28 -6.7660 1.00000
29 -6.7635 1.00000
30 -6.6795 1.00000
31 -6.6586 1.00000
32 -6.6438 1.00000
33 -6.5921 1.00000
34 -6.5488 1.00000
35 -6.5464 1.00000
36 -6.5306 1.00000
37 -6.4803 1.00000
38 -6.4401 1.00000
39 -6.4286 1.00000
40 -6.4263 1.00000
41 -6.4026 1.00000
42 -6.3990 1.00000
43 -6.2947 1.00000
44 -6.2862 1.00000
45 -6.2753 1.00000
46 -6.2355 1.00000
47 -6.1863 1.00000
48 -6.1778 1.00000
49 -6.1231 1.00000
50 -6.1193 1.00000
51 -6.0967 1.00000
52 -6.0863 1.00000
53 -6.0698 1.00000
54 -6.0544 1.00000
55 -6.0489 1.00000
56 -6.0369 1.00000
57 -6.0247 1.00000
58 -6.0219 1.00000
59 -6.0172 1.00000
60 -6.0132 1.00000
61 -6.0108 1.00000
62 -6.0064 1.00000
63 -5.9300 1.00000
64 -5.9196 1.00000
65 -5.8653 1.00000
66 -5.8558 1.00000
67 -5.8275 1.00000
68 -5.7762 1.00000
69 -5.7609 1.00000
70 -5.7306 1.00000
71 -5.6777 1.00000
72 -5.6669 1.00000
73 -5.6584 1.00000
74 -5.6435 1.00000
75 -5.6015 1.00000
76 -5.5985 1.00000
77 -5.4757 1.00000
78 -5.4657 1.00000
79 -5.3571 1.00000
80 -5.3497 1.00000
81 -5.3125 1.00000
82 -5.2928 1.00000
83 -5.2881 1.00000
84 -5.2406 1.00000
85 -5.2254 1.00000
86 -5.1907 1.00000
87 -5.1399 1.00000
88 -5.1257 1.00000
89 -5.1180 1.00000
90 -5.1081 1.00000
91 -5.0762 1.00000
92 -5.0740 1.00000
93 -5.0478 1.00000
94 -5.0363 1.00000
95 -4.9998 1.00000
96 -4.9495 1.00000
97 -4.9460 1.00000
98 -4.8904 1.00000
99 -4.8842 1.00000
100 -4.8471 1.00000
101 -4.8432 1.00000
102 -4.8262 1.00000
103 -4.8179 1.00000
104 -4.8120 1.00000
105 -4.7689 1.00000
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soft charge-density along one line, 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) -37.82366
E6 (eV) : -20.0111
E8 (eV) : -17.8126
% E8 : 47.09
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 389899.99934388939.75948************ -467.02818 -122.15704 96.89133
Hartree400025.95974399315.70506************ -308.28260 -104.27117 102.51565
E(xc) -2989.50547 -2990.41817 -3008.37625 -0.66748 -0.08285 -0.06028
Local ************************807688.80867 761.32174 224.60338 -205.23041
n-local 309.50130 307.85625 244.82936 0.26860 1.61845 0.64384
augment 3335.40229 3336.83435 3449.98323 0.54308 -1.15289 -0.05878
Kinetic 9850.03422 9858.57832 10162.79247 16.18191 -0.53046 5.30219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.78226 -39.70383 -26.82692 0.02744 0.01225 -0.01741
-------------------------------------------------------------------------------------
Total -67.41429 -67.44552 -0.60379 2.36451 -1.96033 -0.01386
in kB -34.92445 -34.94062 -0.31280 1.22495 -1.01556 -0.00718
external pressure = -23.39 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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0.545E+00 0.135E+01 0.107E+04 -.556E+00 -.136E+01 -.107E+04 0.242E-01 -.881E-02 -.388E+00 -.471E-03 0.126E-02 -.326E-01
0.232E+01 -.501E+01 0.107E+04 -.232E+01 0.498E+01 -.107E+04 0.173E-02 0.310E-01 -.370E+00 -.249E-03 -.252E-03 -.324E-01
-.316E+01 0.323E+01 0.107E+04 0.315E+01 -.321E+01 -.107E+04 0.108E-01 -.234E-01 -.416E+00 -.531E-03 -.641E-03 -.327E-01
0.317E+00 0.946E-01 0.106E+04 -.331E+00 -.925E-01 -.106E+04 0.586E-02 0.535E-02 -.415E+00 0.352E-03 -.141E-02 -.318E-01
-.523E+00 0.532E+01 0.107E+04 0.454E+00 -.530E+01 -.107E+04 0.632E-01 -.250E-01 -.420E+00 -.163E-03 0.108E-03 -.322E-01
-.424E+00 -.307E+01 0.106E+04 0.450E+00 0.299E+01 -.106E+04 -.175E-01 0.667E-01 -.451E+00 -.105E-02 -.158E-02 -.323E-01
0.852E+01 0.196E+02 -.753E+03 -.850E+01 -.195E+02 0.753E+03 0.478E-02 -.741E-01 0.300E+00 0.379E-03 0.117E-03 -.344E-01
0.166E+02 -.512E+01 -.749E+03 -.166E+02 0.511E+01 0.749E+03 -.388E-01 0.937E-02 0.301E+00 0.175E-03 0.151E-02 -.353E-01
0.128E+02 0.117E+02 -.775E+03 -.128E+02 -.116E+02 0.775E+03 -.107E+00 -.773E-01 0.313E+00 0.550E-03 0.414E-03 -.341E-01
0.435E+01 -.296E+01 -.766E+03 -.438E+01 0.293E+01 0.766E+03 0.787E-02 0.303E-01 0.460E+00 0.219E-03 0.190E-02 -.342E-01
0.186E+01 0.142E+02 -.771E+03 -.180E+01 -.142E+02 0.771E+03 -.562E-01 -.221E-01 0.482E+00 -.333E-04 -.130E-02 -.338E-01
-.312E+01 -.583E+01 -.777E+03 0.310E+01 0.583E+01 0.776E+03 0.182E-01 0.498E-02 0.479E+00 0.364E-03 0.331E-04 -.333E-01
0.318E+01 0.695E+01 -.774E+03 -.318E+01 -.699E+01 0.774E+03 0.652E-02 0.303E-01 0.463E+00 0.725E-03 -.128E-02 -.332E-01
0.777E+01 -.824E+01 -.769E+03 -.775E+01 0.828E+01 0.769E+03 -.248E-01 -.185E-01 0.483E+00 -.995E-04 -.981E-04 -.346E-01
-.160E+02 -.811E+01 -.756E+03 0.160E+02 0.806E+01 0.756E+03 0.351E-01 0.515E-01 0.463E+00 -.276E-03 0.149E-02 -.333E-01
-.108E+02 0.159E+02 -.744E+03 0.109E+02 -.159E+02 0.743E+03 -.240E-01 -.241E-01 0.611E+00 -.569E-03 0.654E-04 -.340E-01
-.523E+01 -.951E+01 -.737E+03 0.524E+01 0.948E+01 0.737E+03 0.320E-01 0.207E-01 0.240E+00 -.107E-03 0.105E-02 -.344E-01
-.949E+01 0.648E+01 -.769E+03 0.945E+01 -.650E+01 0.769E+03 0.363E-01 0.197E-01 0.507E+00 -.358E-03 0.232E-03 -.335E-01
-.772E+01 -.159E+02 -.764E+03 0.772E+01 0.159E+02 0.763E+03 0.460E-02 0.111E-02 0.507E+00 0.147E-03 -.550E-03 -.331E-01
-.184E+01 -.222E+01 -.775E+03 0.180E+01 0.223E+01 0.775E+03 0.445E-01 -.116E-01 0.498E+00 -.111E-03 -.152E-02 -.334E-01
0.309E+01 -.218E+02 -.764E+03 -.309E+01 0.217E+02 0.764E+03 0.126E-01 0.119E+00 0.336E+00 -.407E-03 -.520E-03 -.346E-01
-.345E+01 0.530E+01 -.774E+03 0.343E+01 -.525E+01 0.774E+03 0.197E-01 -.506E-01 0.472E+00 -.589E-03 -.156E-02 -.340E-01
0.974E+01 0.651E+02 -.242E+04 -.957E+01 -.657E+02 0.242E+04 -.239E+00 0.513E+00 0.162E+01 0.403E-03 0.384E-03 -.121E-01
0.261E+02 0.669E+02 -.259E+04 -.261E+02 -.671E+02 0.259E+04 -.222E-01 0.167E+00 0.105E+01 0.151E-05 -.134E-02 -.120E-01
0.786E+02 0.664E+02 -.250E+04 -.792E+02 -.675E+02 0.250E+04 0.622E+00 0.110E+01 0.260E+01 0.868E-06 -.134E-04 -.118E-01
-.141E+02 0.759E+02 -.259E+04 0.141E+02 -.759E+02 0.259E+04 -.195E-01 0.269E-01 0.799E+00 -.235E-03 -.958E-03 -.117E-01
0.245E+02 -.924E+02 -.246E+04 -.240E+02 0.935E+02 0.246E+04 -.504E+00 -.115E+01 0.205E+01 0.515E-03 0.854E-03 -.128E-01
0.131E+02 -.283E+02 -.261E+04 -.132E+02 0.284E+02 0.261E+04 0.751E-01 -.845E-01 0.940E+00 -.338E-03 -.917E-04 -.125E-01
0.562E+02 -.338E+02 -.257E+04 -.566E+02 0.340E+02 0.257E+04 0.394E+00 -.226E+00 0.120E+01 -.650E-03 0.103E-02 -.127E-01
0.819E+01 0.498E+01 -.263E+04 -.821E+01 -.496E+01 0.263E+04 0.296E-01 0.142E-01 0.100E+01 -.486E-03 -.340E-03 -.124E-01
0.138E+02 0.208E+02 -.263E+04 -.139E+02 -.210E+02 0.263E+04 0.662E-01 0.167E+00 0.106E+01 0.214E-03 -.126E-02 -.113E-01
0.255E+01 0.148E+02 -.261E+04 -.270E+01 -.148E+02 0.261E+04 0.137E+00 0.172E-01 0.109E+01 -.448E-03 0.575E-03 -.113E-01
-.265E+02 0.204E+02 -.262E+04 0.266E+02 -.205E+02 0.262E+04 -.227E-01 0.279E-01 0.104E+01 0.275E-04 -.700E-03 -.115E-01
-.871E+02 0.247E+02 -.253E+04 0.872E+02 -.247E+02 0.253E+04 -.843E-01 0.301E-01 0.817E+00 0.340E-04 0.922E-03 -.113E-01
-.147E+02 -.254E+02 -.263E+04 0.147E+02 0.254E+02 0.263E+04 0.344E-02 0.588E-01 0.987E+00 0.172E-03 -.621E-03 -.121E-01
-.539E+02 -.913E+02 -.250E+04 0.542E+02 0.912E+02 0.250E+04 -.227E+00 0.134E+00 -.777E-01 0.575E-03 0.907E-03 -.122E-01
-.674E+01 -.578E+02 -.261E+04 0.686E+01 0.579E+02 0.261E+04 -.104E+00 -.493E-01 0.980E+00 0.647E-03 -.392E-03 -.121E-01
-.362E+02 -.311E+02 -.261E+04 0.362E+02 0.310E+02 0.261E+04 0.411E-01 0.705E-02 0.971E+00 -.437E-03 0.102E-02 -.121E-01
-.149E+02 0.463E+02 -.273E+03 0.153E+02 -.454E+02 0.274E+03 -.552E-01 0.512E+00 0.364E+00 0.345E-04 -.489E-04 0.744E-03
-.538E+02 -.605E+02 -.260E+03 0.580E+02 0.648E+02 0.255E+03 -.367E+01 -.411E+01 0.445E+01 0.849E-04 0.990E-04 0.620E-03
-.337E+02 0.377E+02 -.313E+03 0.418E+02 -.415E+02 0.316E+03 -.739E+01 0.351E+01 -.277E+01 0.112E-03 -.658E-04 0.864E-03
0.161E+02 -.957E+02 -.328E+03 -.158E+02 0.104E+03 0.331E+03 -.576E+00 -.816E+01 -.237E+01 -.343E-04 0.232E-03 0.897E-03
-.453E+02 -.724E+02 -.165E+04 0.234E+02 0.589E+02 0.166E+04 0.219E+02 0.124E+02 -.400E+01 0.305E-03 0.231E-03 0.467E-02
0.187E+03 0.653E+01 -.182E+04 -.222E+03 -.286E+02 0.181E+04 0.346E+02 0.220E+02 0.156E+02 -.276E-03 0.982E-04 0.514E-02
-.241E+03 0.193E+03 -.164E+04 0.266E+03 -.208E+03 0.164E+04 -.282E+02 0.150E+02 0.143E+01 0.401E-03 -.356E-03 0.573E-02
0.252E+03 -.525E+02 -.168E+04 -.295E+03 0.643E+02 0.169E+04 0.425E+02 -.138E+02 -.212E+01 -.416E-03 0.127E-03 0.632E-02
-.118E+03 -.230E+02 -.174E+04 0.123E+03 0.335E+02 0.176E+04 -.166E+01 -.904E+01 -.169E+02 0.117E-03 0.120E-03 0.621E-02
-----------------------------------------------------------------------------------------------
-.576E+02 -.189E+02 0.594E+01 -.284E-13 0.590E-12 0.932E-11 0.576E+02 0.189E+02 -.459E+01 0.337E-03 0.406E-03 -.137E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00607 6.36644 0.03290 -0.009203 0.006056 -0.034360
9.61998 8.76618 0.03018 0.001096 0.001009 -0.045608
8.23455 6.36571 0.03472 0.005603 0.010615 -0.026955
6.84843 8.76703 0.03273 0.004335 0.000753 -0.034661
12.39190 3.96471 0.03419 0.002386 0.001541 -0.023638
11.00577 1.56500 0.03350 0.008857 0.001710 -0.021879
9.62056 3.96533 0.03272 -0.000482 0.008993 -0.039166
2.68979 1.56542 0.03259 0.006436 0.008940 -0.033211
15.16380 8.76660 0.03643 0.001402 0.004601 -0.032014
13.77772 6.36623 0.03480 -0.012590 0.001996 -0.047139
12.39167 8.76619 0.03358 -0.009036 0.002997 -0.039266
5.46192 6.36612 0.03543 0.013221 -0.000881 -0.040502
8.23476 1.56424 0.03360 -0.004895 0.005416 -0.033976
6.84861 3.96540 0.03480 0.001822 0.002426 -0.021191
5.46305 1.56530 0.03457 -0.008878 -0.002051 -0.029064
4.07645 3.96561 0.03415 0.000900 -0.005467 -0.032892
12.39205 7.16397 2.32355 -0.013985 0.001070 -0.026932
11.00666 4.76472 2.32290 -0.007575 -0.010162 -0.015751
9.62016 7.16544 2.32582 -0.000267 0.004306 -0.023126
13.78109 4.76503 2.32723 -0.009011 -0.017899 -0.036568
11.00493 9.56520 2.32360 -0.000329 -0.007213 -0.021787
4.07778 2.36723 2.32720 0.010651 -0.011762 -0.017730
8.23543 9.56620 2.32073 0.004020 0.002223 -0.042721
12.39621 2.36708 2.32885 0.021916 -0.005288 -0.018330
8.23193 4.76598 2.32557 0.001215 0.000762 -0.015102
6.84695 7.16329 2.32625 0.013563 -0.005535 -0.013222
5.46077 4.76526 2.32938 0.013251 -0.016224 -0.044446
15.16414 7.16086 2.32619 0.003429 0.000442 -0.023318
9.62042 2.36459 2.32325 0.007827 -0.006742 -0.014184
13.77777 9.56479 2.32453 -0.007703 0.005802 -0.006134
6.84524 2.36602 2.32648 -0.005671 -0.009208 -0.025902
16.54989 9.56146 2.32690 0.008009 -0.015688 0.006193
5.46329 3.16128 4.58486 0.027963 -0.006479 0.048451
4.07733 5.55889 4.57798 -0.016038 0.001471 -0.009836
2.69828 3.16116 4.58671 -0.025210 -0.019337 0.046059
12.38907 5.55633 4.57116 -0.022763 -0.005553 0.046117
6.85251 0.76093 4.57499 0.006264 0.005107 0.092114
11.00550 7.95836 4.57400 -0.000461 0.001975 0.049781
4.07610 0.75671 4.57291 0.008766 -0.002250 0.048003
13.77785 7.96186 4.57000 -0.000418 0.023529 0.058154
9.61910 5.55366 4.57774 -0.006602 -0.002610 0.092179
8.23717 3.15783 4.57164 0.012043 -0.018664 0.117552
6.84910 5.55691 4.58332 0.041120 -0.008589 0.012469
11.00472 3.15754 4.57551 -0.002995 0.003629 0.080329
8.23337 7.96128 4.57228 0.004908 -0.009412 0.052474
1.30189 0.75953 4.57104 0.004476 0.000108 0.061206
5.46227 7.95505 4.58183 0.011579 0.019424 0.051625
9.61897 0.76143 4.57635 -0.006419 -0.002473 0.087933
6.86913 3.93404 6.87611 -0.067465 -0.016415 -0.116482
5.46203 1.53819 6.86800 -0.000816 0.024060 0.038392
4.06320 3.94464 6.87620 -0.004066 0.026489 -0.133849
8.23672 1.55195 6.89877 0.006320 -0.006316 0.066419
5.46858 6.36858 6.86001 0.019976 -0.042483 -0.172282
15.15764 8.76022 6.87206 -0.006475 0.006482 0.040160
13.75592 6.36261 6.85205 0.002752 0.013643 -0.064493
12.38827 8.75273 6.87166 0.005137 0.031442 0.005282
2.68602 1.54057 6.86930 0.007273 0.012615 0.034508
12.38178 3.94957 6.87128 -0.018505 0.010731 0.028160
11.00621 1.54919 6.87379 -0.012535 0.011107 0.000097
9.62142 3.94634 6.89836 0.008896 -0.023070 0.071667
9.61988 8.74776 6.87339 -0.004729 0.001849 0.004698
8.24688 6.35462 6.88582 0.034275 0.093909 -0.153506
6.85407 8.75642 6.87120 0.011279 0.000669 0.032821
11.00307 6.35078 6.87554 -0.026633 -0.016112 0.002174
8.23188 3.40080 9.30562 0.313237 1.471274 1.259892
8.10287 5.48357 8.96544 0.530536 0.231469 0.297560
5.54476 4.75070 9.44124 0.758817 -0.346766 0.385624
4.79371 6.05405 9.40121 -0.262192 0.535758 0.218052
7.56906 4.89945 9.57737 -0.049907 -1.023872 -1.536387
4.71020 5.12858 9.13343 -0.805606 -0.066375 -0.304344
8.85048 3.52915 10.92542 -3.177850 -0.425191 -0.507568
6.21043 4.86399 11.36339 -0.333298 -1.970703 0.941914
7.65182 4.54247 11.36942 2.995051 1.528390 -0.498537
-----------------------------------------------------------------------------------
total drift: 0.000015 0.000069 -0.011845
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -450.9771387236 eV
energy without entropy= -450.9761179492 energy(sigma->0) = -450.97679847
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.215 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.204 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.215 7.202 7.793
10 0.375 0.215 7.202 7.792
11 0.376 0.215 7.202 7.792
12 0.376 0.214 7.202 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.202 7.792
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.197 7.838
19 0.366 0.274 7.198 7.838
20 0.366 0.275 7.199 7.840
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.366 0.274 7.197 7.837
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.198 7.840
29 0.366 0.274 7.196 7.836
30 0.366 0.275 7.196 7.837
31 0.366 0.274 7.198 7.838
32 0.366 0.274 7.196 7.837
33 0.365 0.275 7.196 7.836
34 0.366 0.274 7.200 7.841
35 0.366 0.276 7.193 7.834
36 0.366 0.275 7.198 7.838
37 0.365 0.273 7.198 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.837
40 0.366 0.275 7.197 7.838
41 0.365 0.272 7.199 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.273 7.199 7.839
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.197 7.838
47 0.367 0.276 7.192 7.835
48 0.366 0.273 7.199 7.838
49 0.368 0.214 7.219 7.801
50 0.375 0.214 7.205 7.794
51 0.358 0.210 7.212 7.780
52 0.373 0.215 7.202 7.790
53 0.364 0.216 7.215 7.796
54 0.375 0.214 7.205 7.794
55 0.375 0.213 7.212 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.205 7.793
59 0.376 0.215 7.202 7.792
60 0.374 0.217 7.204 7.795
61 0.376 0.216 7.201 7.793
62 0.381 0.221 7.216 7.818
63 0.376 0.215 7.203 7.794
64 0.376 0.216 7.201 7.793
65 0.621 0.134 0.050 0.804
66 1.136 0.651 0.332 2.119
67 1.177 0.691 0.372 2.241
68 1.186 0.648 0.364 2.198
69 0.153 0.628 0.000 0.781
70 0.147 0.642 0.000 0.789
71 0.158 0.606 0.000 0.764
72 0.155 0.623 0.000 0.779
73 0.530 0.650 0.096 1.276
--------------------------------------------------
tot 28.95 20.92 462.08 511.95
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): 5896.059
User time (sec): 4733.682
System time (sec): 1162.376
Elapsed time (sec): 5901.477
Maximum memory used (kb): 214236.
Average memory used (kb): N/A
Minor page faults: 214342
Major page faults: 0
Voluntary context switches: 3162