./iterations/neb0_image03_iter10_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 2024.09.17 19:11:28
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 7 2.77 10 2.77 5 2.77 18 2.79 17 2.79
19 2.79
2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 8 2.77 11 2.77 15 2.77 23 2.79 21 2.79
19 2.79
3 0.411 0.663 0.001- 14 2.77 7 2.77 1 2.77 2 2.77 4 2.77 12 2.77 19 2.79 25 2.79
26 2.79
4 0.161 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 2 2.77 3 2.77 23 2.78 32 2.78
26 2.79
5 0.911 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.79
20 2.79
6 0.911 0.163 0.001- 4 2.77 13 2.77 9 2.77 8 2.77 7 2.77 5 2.77 29 2.78 32 2.79
24 2.79
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 2.78 29 2.78
25 2.79
8 0.161 0.163 0.001- 5 2.77 6 2.77 4 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.79
22 2.79
9 0.911 0.913 0.001- 12 2.77 4 2.77 10 2.77 13 2.77 6 2.77 11 2.77 30 2.78 32 2.78
28 2.78
10 0.911 0.663 0.001- 12 2.77 9 2.77 16 2.77 11 2.77 1 2.77 5 2.77 28 2.78 17 2.78
20 2.79
11 0.661 0.913 0.001- 13 2.77 9 2.77 10 2.77 1 2.77 15 2.77 2 2.77 30 2.78 21 2.78
17 2.79
12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 3 2.77 14 2.77 28 2.78 26 2.78
27 2.79
13 0.661 0.163 0.001- 6 2.77 11 2.77 9 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78
31 2.79
14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 13 2.77 12 2.77 25 2.78 31 2.79
27 2.79
15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.78 31 2.79
22 2.79
16 0.161 0.413 0.001- 10 2.77 12 2.77 5 2.77 14 2.77 8 2.77 15 2.77 20 2.79 22 2.79
27 2.79
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 28 2.77 20 2.77 18 2.77 30 2.77 19 2.77
21 2.77 10 2.78 1 2.79 11 2.79
18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 20 2.77
25 2.77 5 2.78 7 2.78 1 2.79
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 18 2.77 25 2.77 21 2.77 23 2.77 17 2.77
26 2.77 3 2.79 1 2.79 2 2.79
20 0.995 0.496 0.080- 36 2.76 34 2.77 28 2.77 27 2.77 22 2.77 17 2.77 35 2.77 24 2.77
18 2.77 16 2.79 10 2.79 5 2.79
21 0.495 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 11 2.78 15 2.78 2 2.79
22 0.245 0.247 0.080- 35 2.76 39 2.76 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 21 2.77
23 2.77 16 2.79 15 2.79 8 2.79
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 32 2.77 24 2.77 19 2.77 22 2.77
26 2.77 4 2.78 8 2.78 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 2.77
32 2.78 5 2.79 8 2.79 6 2.79
25 0.495 0.496 0.080- 41 2.76 42 2.76 43 2.77 31 2.77 26 2.77 19 2.77 27 2.77 29 2.77
18 2.77 14 2.78 3 2.79 7 2.79
26 0.245 0.746 0.080- 45 2.76 47 2.76 32 2.77 27 2.77 28 2.77 25 2.77 43 2.77 19 2.77
23 2.77 12 2.78 3 2.79 4 2.79
27 0.245 0.496 0.080- 34 2.76 43 2.77 20 2.77 28 2.77 22 2.77 26 2.77 33 2.77 31 2.77
25 2.77 12 2.79 16 2.79 14 2.79
28 0.995 0.746 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 34 2.77
30 2.77 12 2.78 10 2.78 9 2.78
29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.76 18 2.77 25 2.77 30 2.77 31 2.77 24 2.77
32 2.77 6 2.78 13 2.78 7 2.78
30 0.745 0.996 0.080- 37 2.76 40 2.76 48 2.76 32 2.77 17 2.77 21 2.77 29 2.77 28 2.77
31 2.77 9 2.78 11 2.78 13 2.78
31 0.495 0.247 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 25 2.77 27 2.77 21 2.77 29 2.77
30 2.77 15 2.79 14 2.79 13 2.79
32 0.995 0.996 0.080- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 28 2.77 29 2.77
24 2.78 9 2.78 4 2.78 6 2.79
33 0.328 0.329 0.158- 35 2.76 34 2.77 22 2.77 31 2.77 43 2.77 27 2.77 37 2.77 42 2.77
39 2.77 49 2.80 50 2.80 51 2.80
34 0.079 0.579 0.158- 27 2.76 35 2.77 20 2.77 33 2.77 47 2.77 43 2.77 28 2.77 40 2.77
36 2.78 55 2.80 53 2.80 51 2.82
35 0.079 0.329 0.158- 33 2.76 22 2.76 34 2.77 24 2.77 20 2.77 36 2.77 39 2.77 46 2.78
44 2.78 51 2.79 58 2.80 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 35 2.77 38 2.77 34 2.78
40 2.78 55 2.79 64 2.81 58 2.81
37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.81 52 2.81
38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 40 2.77 39 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 17 2.76 28 2.76 30 2.76 47 2.77 37 2.77 38 2.77 48 2.77 34 2.77
36 2.78 55 2.80 54 2.80 56 2.81
41 0.578 0.579 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 44 2.77 36 2.77 43 2.77 38 2.77
45 2.78 62 2.80 64 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 37 2.77 44 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 2.77 25 2.77 34 2.77 47 2.77 33 2.77 41 2.77 45 2.77 26 2.77
42 2.77 53 2.80 62 2.81 49 2.81
44 0.828 0.329 0.157- 24 2.76 29 2.76 18 2.77 48 2.77 46 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.80 59 2.81 60 2.81
45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 47 2.77 43 2.77 38 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.078 0.829 0.157- 28 2.76 26 2.76 34 2.77 43 2.77 32 2.77 40 2.77 45 2.77 46 2.77
48 2.78 53 2.79 63 2.80 54 2.80
48 0.828 0.079 0.157- 32 2.76 30 2.76 29 2.76 44 2.77 42 2.77 37 2.77 46 2.77 40 2.77
47 2.78 54 2.80 59 2.80 52 2.81
49 0.415 0.410 0.237- 52 2.75 60 2.76 50 2.78 62 2.78 42 2.79 33 2.80 51 2.80 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 51 2.78 49 2.78 39 2.79 37 2.79
33 2.80
51 0.162 0.410 0.237- 57 2.77 58 2.77 50 2.78 35 2.79 55 2.79 49 2.80 53 2.80 33 2.80
34 2.82
52 0.662 0.161 0.237- 49 2.75 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 48 2.81 37 2.81
42 2.83
53 0.162 0.663 0.237- 68 2.64 63 2.76 54 2.77 62 2.78 47 2.79 43 2.80 55 2.80 34 2.80
51 2.80 49 2.81
54 0.911 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 40 2.80
48 2.80
55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 51 2.79 40 2.80 34 2.80
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 2.77 38 2.80 40 2.81
37 2.81
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 2.80 39 2.80
35 2.80
58 0.911 0.411 0.236- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.161 0.237- 58 2.77 57 2.77 54 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.411 0.237- 49 2.76 58 2.76 59 2.77 64 2.77 52 2.77 62 2.77 44 2.81 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 57 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.30 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.78 41 2.80
43 2.81 45 2.81
63 0.162 0.912 0.236- 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 2.81
64 0.662 0.662 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.564 0.347 0.320- 66 2.15
66 0.440 0.567 0.309- 69 1.06 65 2.15 62 2.30
67 0.254 0.493 0.325- 70 0.99 68 1.49
68 0.118 0.627 0.323- 70 0.97 67 1.49 53 2.64
69 0.427 0.511 0.336- 66 1.06
70 0.157 0.531 0.314- 68 0.97 67 0.99
71 0.618 0.379 0.377-
72 0.296 0.523 0.388-
73 0.457 0.458 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)
0.661356480 0.663109290 0.001329920
0.411341030 0.913085570 0.001269120
0.411367530 0.663051210 0.001364780
0.161287640 0.913130870 0.001347780
0.911378280 0.413040560 0.001356890
0.911335010 0.163056800 0.001363700
0.661383890 0.413067540 0.001347230
0.161275260 0.163099870 0.001332240
0.911374110 0.913077300 0.001437400
0.911395210 0.663121730 0.001407360
0.661384930 0.913085930 0.001359460
0.161236640 0.663138500 0.001419940
0.661417040 0.163013070 0.001364400
0.411358310 0.413078650 0.001367890
0.411390970 0.163117820 0.001364790
0.161307660 0.413132320 0.001371220
0.744851910 0.746284340 0.079808910
0.744749640 0.496368660 0.079792640
0.494717720 0.746340640 0.079837700
0.994854830 0.496444480 0.079882590
0.494680920 0.996380440 0.079796530
0.244616290 0.246599420 0.079874640
0.244689060 0.996415990 0.079771010
0.994791140 0.246547080 0.079901560
0.494589920 0.496391040 0.079838360
0.244633260 0.746270650 0.079829350
0.244547450 0.496444980 0.079916230
0.994815590 0.746132930 0.079826610
0.744683540 0.246407690 0.079798200
0.744780150 0.996296580 0.079802290
0.494539660 0.246503040 0.079871120
0.994805660 0.996164210 0.079830910
0.328147710 0.329332540 0.157686240
0.078598740 0.578975670 0.157650040
0.078805920 0.329411060 0.157658980
0.828314240 0.578815910 0.157165390
0.578549080 0.079312890 0.157228870
0.578403140 0.828952210 0.157266890
0.328332830 0.078949240 0.157245870
0.828294080 0.829220940 0.157105700
0.578464020 0.578639490 0.157332440
0.578531180 0.329082510 0.157126430
0.328289340 0.579083480 0.157646420
0.828420360 0.328862890 0.157235470
0.328216050 0.829145340 0.157246860
0.078016620 0.079206800 0.157138060
0.078425520 0.828712580 0.157457380
0.828202070 0.079388310 0.157272340
0.414704030 0.410164740 0.236554230
0.412930960 0.160031330 0.236330750
0.161587540 0.410496810 0.236996770
0.662372600 0.161436950 0.237070230
0.161521360 0.663493990 0.236543370
0.911051660 0.912561620 0.236449080
0.909679600 0.662662650 0.236044560
0.661776260 0.911603330 0.236530890
0.162202280 0.160416000 0.236367690
0.911204480 0.411422500 0.236454990
0.912213430 0.161455140 0.236622690
0.662662520 0.411247100 0.237098170
0.412298270 0.911179330 0.236571230
0.413104610 0.662076470 0.236787620
0.162356500 0.912105190 0.236460030
0.661892550 0.661579350 0.236669040
0.563901440 0.346712780 0.319830920
0.440237160 0.567321880 0.309261960
0.253667680 0.493421440 0.324733340
0.118482250 0.627012910 0.323436020
0.427137240 0.510780990 0.336120060
0.156623830 0.530815720 0.314166710
0.617818430 0.378877990 0.376765810
0.296396060 0.522922960 0.387967340
0.457393800 0.458029170 0.391301720
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)
0.66135648 0.66310929 0.00132992
0.41134103 0.91308557 0.00126912
0.41136753 0.66305121 0.00136478
0.16128764 0.91313087 0.00134778
0.91137828 0.41304056 0.00135689
0.91133501 0.16305680 0.00136370
0.66138389 0.41306754 0.00134723
0.16127526 0.16309987 0.00133224
0.91137411 0.91307730 0.00143740
0.91139521 0.66312173 0.00140736
0.66138493 0.91308593 0.00135946
0.16123664 0.66313850 0.00141994
0.66141704 0.16301307 0.00136440
0.41135831 0.41307865 0.00136789
0.41139097 0.16311782 0.00136479
0.16130766 0.41313232 0.00137122
0.74485191 0.74628434 0.07980891
0.74474964 0.49636866 0.07979264
0.49471772 0.74634064 0.07983770
0.99485483 0.49644448 0.07988259
0.49468092 0.99638044 0.07979653
0.24461629 0.24659942 0.07987464
0.24468906 0.99641599 0.07977101
0.99479114 0.24654708 0.07990156
0.49458992 0.49639104 0.07983836
0.24463326 0.74627065 0.07982935
0.24454745 0.49644498 0.07991623
0.99481559 0.74613293 0.07982661
0.74468354 0.24640769 0.07979820
0.74478015 0.99629658 0.07980229
0.49453966 0.24650304 0.07987112
0.99480566 0.99616421 0.07983091
0.32814771 0.32933254 0.15768624
0.07859874 0.57897567 0.15765004
0.07880592 0.32941106 0.15765898
0.82831424 0.57881591 0.15716539
0.57854908 0.07931289 0.15722887
0.57840314 0.82895221 0.15726689
0.32833283 0.07894924 0.15724587
0.82829408 0.82922094 0.15710570
0.57846402 0.57863949 0.15733244
0.57853118 0.32908251 0.15712643
0.32828934 0.57908348 0.15764642
0.82842036 0.32886289 0.15723547
0.32821605 0.82914534 0.15724686
0.07801662 0.07920680 0.15713806
0.07842552 0.82871258 0.15745738
0.82820207 0.07938831 0.15727234
0.41470403 0.41016474 0.23655423
0.41293096 0.16003133 0.23633075
0.16158754 0.41049681 0.23699677
0.66237260 0.16143695 0.23707023
0.16152136 0.66349399 0.23654337
0.91105166 0.91256162 0.23644908
0.90967960 0.66266265 0.23604456
0.66177626 0.91160333 0.23653089
0.16220228 0.16041600 0.23636769
0.91120448 0.41142250 0.23645499
0.91221343 0.16145514 0.23662269
0.66266252 0.41124710 0.23709817
0.41229827 0.91117933 0.23657123
0.41310461 0.66207647 0.23678762
0.16235650 0.91210519 0.23646003
0.66189255 0.66157935 0.23666904
0.56390144 0.34671278 0.31983092
0.44023716 0.56732188 0.30926196
0.25366768 0.49342144 0.32473334
0.11848225 0.62701291 0.32343602
0.42713724 0.51078099 0.33612006
0.15662383 0.53081572 0.31416671
0.61781843 0.37887799 0.37676581
0.29639606 0.52292296 0.38796734
0.45739380 0.45802917 0.39130172
position of ions in cartesian coordinates (Angst):
11.00830525 6.36686801 0.03863738
9.62214000 8.76702437 0.03687100
8.23638102 6.36631035 0.03965015
6.85007442 8.76745932 0.03915626
12.39402840 3.96582399 0.03942093
11.00777639 1.56559581 0.03961877
9.62251539 3.96608304 0.03914028
2.69217838 1.56600935 0.03870479
15.16591046 8.76694497 0.04175994
13.78052837 6.36698745 0.04088720
12.39435348 8.76702783 0.03949559
5.46368897 6.36714847 0.04125268
8.23671866 1.56517593 0.03963911
6.85056860 3.96618971 0.03974050
5.46528553 1.56618169 0.03965044
4.07857979 3.96670503 0.03983725
12.39508732 7.16547629 2.31864132
11.00855858 4.76590178 2.31816864
9.62218689 7.16601685 2.31947774
13.78186988 4.76662977 2.32078190
11.00786183 9.56678310 2.31828165
4.07904749 2.36773332 2.32055094
8.23642438 9.56712444 2.31754023
12.39587021 2.36723077 2.32133303
8.23518707 4.76611666 2.31949691
6.84913774 7.16534484 2.31923515
5.46329045 4.76663457 2.32175923
15.16557008 7.16402252 2.31915555
9.62217978 2.36589241 2.31833017
13.78022189 9.56597792 2.31844899
6.84938840 2.36680792 2.32044867
16.55149570 9.56470696 2.31928047
5.46377877 3.16209838 4.58116558
4.08093854 5.55905599 4.58011389
2.69978677 3.16285230 4.58037361
12.39207301 5.55752205 4.56603363
6.85398225 0.76152560 4.56787788
11.00795175 7.95921485 4.56898245
4.07784406 0.75803400 4.56837177
13.77995707 7.96179507 4.56429950
9.62103086 5.55582815 4.57088684
8.23836900 3.15969771 4.56490175
6.84983066 5.56009114 4.58000872
11.00764767 3.15758902 4.56806963
8.23522333 7.96106920 4.56840053
1.30404127 0.76050698 4.56523963
5.46342195 7.95691404 4.57451665
9.62227784 0.76224975 4.56914079
6.87150915 3.93821170 6.87247091
5.46524944 1.53654665 6.86597827
4.06707298 3.94140008 6.88532776
8.23857571 1.55004276 6.88746195
5.46881627 6.37056172 6.87215540
15.15947684 8.76199365 6.86941605
13.75896269 6.36257958 6.85766376
12.39047340 8.75279259 6.87179282
2.68757826 1.54024007 6.86705147
12.38313187 3.95028813 6.86958775
11.00863662 1.55021741 6.87445984
9.62659991 3.94860402 6.88827368
9.62218568 8.74872154 6.87296480
8.25023643 6.35695135 6.87925145
6.85623895 8.75761122 6.86973417
11.00576746 6.35217824 6.87580642
8.17390306 3.32897539 9.29185960
8.02578501 5.44716170 8.98480582
5.54764468 4.73760394 9.43428673
4.78941499 6.02028730 9.39659645
7.56711597 4.90428229 9.76509840
4.67902260 5.09664648 9.12730064
8.94998150 3.63781083 10.94595547
6.18491009 5.02086386 11.27138693
7.61014036 4.39778377 11.36825872
--------------------------------------------------------------------------------------------------------
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 4637 (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) : 0.4227588E+04 (-0.2537750E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14394.100548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010896 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318852
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404800.43522853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68251329
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00143761
eigenvalues EBANDS = 2486.85440205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.58794869 eV
energy without entropy = 4227.58938630 energy(sigma->0) = 4227.58842789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4325181E+04 (-0.3918729E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14394.100548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010896 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318852
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404800.43522853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68251329
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00090434
eigenvalues EBANDS = -1838.32866721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.59277863 eV
energy without entropy = -97.59368297 energy(sigma->0) = -97.59308008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3259963E+03 (-0.3033966E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14394.100548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010896 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318852
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404800.43522853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68251329
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02324077
eigenvalues EBANDS = -2164.34728872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.58906370 eV
energy without entropy = -423.61230447 energy(sigma->0) = -423.59681062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.8833862E+01 (-0.8723728E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14394.100548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010896 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318852
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404800.43522853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68251329
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02390300
eigenvalues EBANDS = -2173.18181305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.42292581 eV
energy without entropy = -432.44682881 energy(sigma->0) = -432.43089348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.3061617E+00 (-0.3054441E+00)
number of electron 674.0000007 magnetization 69.9207017
augmentation part 187.9037011 magnetization 52.9873558
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14394.100548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98789E+01 rms(broyden)= 0.98785E+01
rms(prec ) = 0.99709E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318852
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404800.43522853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68251329
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02385873
eigenvalues EBANDS = -2173.48793053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.72908755 eV
energy without entropy = -432.75294628 energy(sigma->0) = -432.73704046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.1585815E+02 (-0.1038534E+02)
number of electron 674.0000008 magnetization 68.3458106
augmentation part 201.2289294 magnetization 53.3710551
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 1.766090 electrons x Angstroem
Tr[quadrupol] -14376.499947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.091250 eV
added-field ion interaction 4.138315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89231E+01 rms(broyden)= 0.89218E+01
rms(prec ) = 0.10397E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
0.6401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69935744
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -403841.10926357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21536139
PAW double counting = 51913.14457768 -50205.89438304
entropy T*S EENTRO = -0.00374947
eigenvalues EBANDS = -3033.89542948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87094180 eV
energy without entropy = -416.86719232 energy(sigma->0) = -416.86969197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.4587836E+03 (-0.4291834E+02)
number of electron 674.0000007 magnetization 67.1558647
augmentation part 181.8153783 magnetization 50.8387831
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -7.481584 electrons x Angstroem
Tr[quadrupol] -14392.520164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.637554 eV
added-field ion interaction -218.431827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16226E+02 rms(broyden)= 0.16225E+02
rms(prec ) = 0.22190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4115
0.7430 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1133.58291121
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404650.85541964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.86487405
PAW double counting = 54037.65504899 -52345.97678918
entropy T*S EENTRO = -0.00625320
eigenvalues EBANDS = -2435.89151730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -875.65455780 eV
energy without entropy = -875.64830460 energy(sigma->0) = -875.65247340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10033
total energy-change (2. order) : 0.3918843E+03 (-0.8275513E+01)
number of electron 674.0000007 magnetization 63.4664762
augmentation part 193.3048434 magnetization 51.4240579
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.284071 electrons x Angstroem
Tr[quadrupol] -14400.166127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048238 eV
added-field ion interaction -33.658454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92190E+01 rms(broyden)= 0.92187E+01
rms(prec ) = 0.10463E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
1.1491 0.2582 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.94560053
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404700.61986158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.68640768
PAW double counting = 55518.35817106 -53845.38482264
entropy T*S EENTRO = -0.01054744
eigenvalues EBANDS = -2160.71782392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -483.77028904 eV
energy without entropy = -483.75974160 energy(sigma->0) = -483.76677323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10371
total energy-change (2. order) :-0.6577006E+02 (-0.8193584E+01)
number of electron 674.0000008 magnetization 59.7624658
augmentation part 196.3385723 magnetization 45.0423885
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.722680 electrons x Angstroem
Tr[quadrupol] -14382.246694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.405434 eV
added-field ion interaction -130.901365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10535E+02 rms(broyden)= 0.10535E+02
rms(prec ) = 0.14675E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
1.9209 0.5454 0.2698 0.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1222.34549369
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404113.86393569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16687299
PAW double counting = 59342.03481728 -57707.19458647
entropy T*S EENTRO = 0.00035088
eigenvalues EBANDS = -2686.00195113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -549.54035119 eV
energy without entropy = -549.54070207 energy(sigma->0) = -549.54046815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) : 0.1584122E+03 (-0.4529891E+01)
number of electron 674.0000008 magnetization 58.0514943
augmentation part 198.0834358 magnetization 44.7240103
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -4.016000 electrons x Angstroem
Tr[quadrupol] -14423.942615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.471841 eV
added-field ion interaction -165.180006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50679E+01 rms(broyden)= 0.50678E+01
rms(prec ) = 0.70238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
1.8155 0.6121 0.6121 0.2484 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1188.00044477
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -405015.73380792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.76356917
PAW double counting = 62509.45396784 -60890.19037252
entropy T*S EENTRO = -0.01274949
eigenvalues EBANDS = -1583.38179944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.12816033 eV
energy without entropy = -391.11541084 energy(sigma->0) = -391.12391050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) : 0.2207106E+02 (-0.1989827E+01)
number of electron 674.0000008 magnetization 56.9699340
augmentation part 199.5916105 magnetization 39.2092993
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -3.341800 electrons x Angstroem
Tr[quadrupol] -14425.718602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.326715 eV
added-field ion interaction -147.420546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31579E+01 rms(broyden)= 0.31575E+01
rms(prec ) = 0.35766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
1.7789 0.7429 0.7429 0.1056 0.2385 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1205.90503094
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -405002.17263512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.00328497
PAW double counting = 62347.05741689 -60723.13660183
entropy T*S EENTRO = -0.00614828
eigenvalues EBANDS = -1597.68003498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.05710015 eV
energy without entropy = -369.05095187 energy(sigma->0) = -369.05505073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10398
total energy-change (2. order) : 0.6958127E+01 (-0.1066552E+01)
number of electron 674.0000008 magnetization 55.9032641
augmentation part 201.1371898 magnetization 39.9927082
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.554580 electrons x Angstroem
Tr[quadrupol] -14418.138519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.070702 eV
added-field ion interaction -63.940607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22188E+01
rms(prec ) = 0.25137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
1.9520 0.6705 0.6705 0.1056 0.3654 0.3654 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.64098292
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404751.55145807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.93560816
PAW double counting = 62105.49939518 -60483.32941042
entropy T*S EENTRO = -0.01367233
eigenvalues EBANDS = -1919.25300597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.09897328 eV
energy without entropy = -362.08530095 energy(sigma->0) = -362.09441583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) :-0.7199873E+00 (-0.4060917E+00)
number of electron 674.0000008 magnetization 55.0838023
augmentation part 201.0875261 magnetization 38.9937493
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.100567 electrons x Angstroem
Tr[quadrupol] -14414.240143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035436 eV
added-field ion interaction -45.266857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16581E+01 rms(broyden)= 0.16580E+01
rms(prec ) = 0.17710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
1.9753 0.6541 0.6541 0.4733 0.4733 0.1056 0.3132 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.35000004
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404678.21398392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04844999
PAW double counting = 62335.74264947 -60716.72835420
entropy T*S EENTRO = -0.01236213
eigenvalues EBANDS = -2005.97794709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.81896057 eV
energy without entropy = -362.80659844 energy(sigma->0) = -362.81483986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) :-0.1830682E+01 (-0.1540808E+00)
number of electron 674.0000008 magnetization 54.2741848
augmentation part 200.9192641 magnetization 38.3705456
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.887385 electrons x Angstroem
Tr[quadrupol] -14411.650457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023037 eV
added-field ion interaction -39.146196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15391E+01 rms(broyden)= 0.15391E+01
rms(prec ) = 0.16569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6076
1.9498 0.7218 0.7218 0.5727 0.5727 0.1056 0.3143 0.2547 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.48305964
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404638.71702163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39632398
PAW double counting = 62264.40609972 -60645.25334181
entropy T*S EENTRO = -0.01321657
eigenvalues EBANDS = -2051.92413305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.64964246 eV
energy without entropy = -364.63642588 energy(sigma->0) = -364.64523693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) :-0.2253918E+01 (-0.8610853E-01)
number of electron 674.0000008 magnetization 50.6975434
augmentation part 200.7839605 magnetization 34.4503076
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.692815 electrons x Angstroem
Tr[quadrupol] -14409.375515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014042 eV
added-field ion interaction -30.562921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13828E+01 rms(broyden)= 0.13828E+01
rms(prec ) = 0.15350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
1.9016 1.1080 1.1080 0.7012 0.7012 0.4800 0.1056 0.3452 0.2513 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.07532938
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404595.98588800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.64357489
PAW double counting = 62073.44361623 -60453.19649150
entropy T*S EENTRO = -0.00430037
eigenvalues EBANDS = -2104.85198787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.90355999 eV
energy without entropy = -366.89925961 energy(sigma->0) = -366.90212653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12788
total energy-change (2. order) :-0.1088120E+02 (-0.4307545E+00)
number of electron 674.0000008 magnetization 47.3878504
augmentation part 200.5224336 magnetization 31.8789975
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.353529 electrons x Angstroem
Tr[quadrupol] -14397.639803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003656 eV
added-field ion interaction 6.102406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11448E+01 rms(broyden)= 0.11447E+01
rms(prec ) = 0.12411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
1.9124 1.1839 1.1839 0.7200 0.7200 0.7782 0.1056 0.3267 0.3065 0.2503
0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.75104218
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404373.46760660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16002443
PAW double counting = 61724.90218851 -60105.12596657
entropy T*S EENTRO = -0.00466994
eigenvalues EBANDS = -2365.97235495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.78475567 eV
energy without entropy = -377.78008573 energy(sigma->0) = -377.78319902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12013
total energy-change (2. order) :-0.5279406E+01 (-0.2887835E+00)
number of electron 674.0000008 magnetization 46.6669264
augmentation part 200.7637324 magnetization 32.3909091
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.032223 electrons x Angstroem
Tr[quadrupol] -14388.823641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031171 eV
added-field ion interaction 51.695157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12797E+01 rms(broyden)= 0.12783E+01
rms(prec ) = 0.13680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
1.8057 1.2534 1.2534 0.8902 0.7249 0.7249 0.1056 0.3194 0.3194 0.2471
0.2045 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.31627861
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404189.59528761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.94286078
PAW double counting = 61574.34494084 -59956.05537128
entropy T*S EENTRO = -0.00730023
eigenvalues EBANDS = -2595.98287024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06416187 eV
energy without entropy = -383.05686164 energy(sigma->0) = -383.06172846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10108
total energy-change (2. order) : 0.1977382E+00 (-0.3099004E-01)
number of electron 674.0000008 magnetization 45.1847409
augmentation part 200.4885803 magnetization 31.0465113
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.925659 electrons x Angstroem
Tr[quadrupol] -14389.352677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025067 eV
added-field ion interaction 60.167462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10046E+01 rms(broyden)= 0.10040E+01
rms(prec ) = 0.11003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
1.8042 1.3802 1.3802 0.7698 0.7698 0.8192 0.1056 0.3358 0.3131 0.3131
0.2470 0.2470 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.79468663
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404191.69756461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.00116272
PAW double counting = 61516.74829187 -59897.93244807
entropy T*S EENTRO = -0.01274468
eigenvalues EBANDS = -2602.74039483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86642371 eV
energy without entropy = -382.85367902 energy(sigma->0) = -382.86217548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) :-0.3055873E+01 (-0.5592526E-01)
number of electron 674.0000008 magnetization 43.6260184
augmentation part 200.6037695 magnetization 30.0880087
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.034689 electrons x Angstroem
Tr[quadrupol] -14387.379313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031320 eV
added-field ion interaction 67.254365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11818E+01 rms(broyden)= 0.11813E+01
rms(prec ) = 0.13335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
1.6603 1.6603 1.2554 0.8913 0.8913 0.9293 0.5105 0.5105 0.1056 0.3447
0.2736 0.2481 0.2086 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.87533750
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404156.01844272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.15634241
PAW double counting = 61428.93418172 -59809.64246518
entropy T*S EENTRO = -0.01632398
eigenvalues EBANDS = -2647.18351400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.92229699 eV
energy without entropy = -385.90597301 energy(sigma->0) = -385.91685566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.1753195E+01 (-0.5620668E-01)
number of electron 674.0000008 magnetization 40.6219202
augmentation part 200.3706981 magnetization 27.7335609
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.970227 electrons x Angstroem
Tr[quadrupol] -14387.633949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027539 eV
added-field ion interaction 65.959134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98139E+00 rms(broyden)= 0.98104E+00
rms(prec ) = 0.11293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
2.0344 2.0344 1.1060 1.1060 0.9072 0.9072 0.6397 0.6397 0.1056 0.3377
0.3377 0.2499 0.2650 0.1991 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.58388716
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404169.73425481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.05262645
PAW double counting = 61319.46473110 -59698.69884783
entropy T*S EENTRO = -0.00906709
eigenvalues EBANDS = -2634.30715450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.67549225 eV
energy without entropy = -387.66642517 energy(sigma->0) = -387.67246989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12369
total energy-change (2. order) :-0.3868757E+01 (-0.1109563E+00)
number of electron 674.0000008 magnetization 39.5243883
augmentation part 200.4118018 magnetization 27.8537387
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.043804 electrons x Angstroem
Tr[quadrupol] -14387.609357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031875 eV
added-field ion interaction 70.961134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88022E+00 rms(broyden)= 0.87961E+00
rms(prec ) = 0.96196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
1.9791 1.9791 1.1738 1.1738 0.9308 0.9308 0.6882 0.6882 0.3422 0.3422
0.1056 0.2584 0.2584 0.2106 0.2010 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.58155221
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404174.24137907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.35624392
PAW double counting = 61184.22735200 -59561.92400828
entropy T*S EENTRO = -0.01288539
eigenvalues EBANDS = -2637.50371151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.54424885 eV
energy without entropy = -391.53136346 energy(sigma->0) = -391.53995372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10643
total energy-change (2. order) :-0.6337008E+00 (-0.1651020E-01)
number of electron 674.0000008 magnetization 37.4953134
augmentation part 200.3418031 magnetization 25.9825015
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.028388 electrons x Angstroem
Tr[quadrupol] -14388.055219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030940 eV
added-field ion interaction 60.708078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65813E+00 rms(broyden)= 0.65801E+00
rms(prec ) = 0.69546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
2.1404 2.1404 1.3428 1.3428 0.8129 0.8129 0.7891 0.7891 0.4384 0.4384
0.1056 0.3343 0.2880 0.2490 0.2242 0.1990 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.32942999
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404194.76934456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.64344114
PAW double counting = 61168.75925755 -59546.06698534
entropy T*S EENTRO = -0.01304974
eigenvalues EBANDS = -2607.03328598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.17794967 eV
energy without entropy = -392.16489993 energy(sigma->0) = -392.17359976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11702
total energy-change (2. order) :-0.2372941E+01 (-0.3773065E-01)
number of electron 674.0000008 magnetization 34.8032935
augmentation part 200.3420811 magnetization 23.8688963
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.070709 electrons x Angstroem
Tr[quadrupol] -14387.714774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033539 eV
added-field ion interaction 60.011810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67661E+00 rms(broyden)= 0.67656E+00
rms(prec ) = 0.72137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
3.1004 2.0176 1.4255 1.4255 0.8875 0.8875 0.7319 0.7319 0.5510 0.5510
0.1056 0.3361 0.3361 0.2726 0.2496 0.2092 0.1985 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.63056340
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404188.56532059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.73316142
PAW double counting = 61188.73777439 -59566.54498374
entropy T*S EENTRO = -0.00779073
eigenvalues EBANDS = -2612.50688249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.55089107 eV
energy without entropy = -394.54310034 energy(sigma->0) = -394.54829416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12274
total energy-change (2. order) :-0.2535534E+01 (-0.6005401E-01)
number of electron 674.0000008 magnetization 31.7176090
augmentation part 200.2667610 magnetization 21.4055722
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.047808 electrons x Angstroem
Tr[quadrupol] -14387.180515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032120 eV
added-field ion interaction 58.728221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65043E+00 rms(broyden)= 0.65031E+00
rms(prec ) = 0.69939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
4.0755 2.0546 1.4717 1.4717 0.9730 0.9730 0.7431 0.7431 0.5959 0.5959
0.3591 0.3591 0.1056 0.3060 0.2699 0.2499 0.2011 0.1984 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.34839401
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404179.86126433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.82075773
PAW double counting = 61180.90610969 -59558.87429961
entropy T*S EENTRO = -0.00652416
eigenvalues EBANDS = -2620.39218611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.08642551 eV
energy without entropy = -397.07990135 energy(sigma->0) = -397.08425079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12699
total energy-change (2. order) :-0.3007885E+01 (-0.7605442E-01)
number of electron 674.0000008 magnetization 30.2589701
augmentation part 200.1107255 magnetization 20.8874054
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.918208 electrons x Angstroem
Tr[quadrupol] -14387.657116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024666 eV
added-field ion interaction 43.245508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56618E+00 rms(broyden)= 0.56601E+00
rms(prec ) = 0.59421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8266
4.2945 2.0411 1.5154 1.5154 0.9908 0.9908 0.7335 0.7335 0.5728 0.5728
0.3966 0.3966 0.1056 0.3273 0.2756 0.2501 0.2117 0.2117 0.1981 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.87313506
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404199.12613517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39249547
PAW double counting = 61144.70919928 -59522.12438107
entropy T*S EENTRO = -0.01648877
eigenvalues EBANDS = -2586.77472298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.09431093 eV
energy without entropy = -400.07782215 energy(sigma->0) = -400.08881467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11346
total energy-change (2. order) :-0.1673716E+01 (-0.1835671E-01)
number of electron 674.0000008 magnetization 28.9881755
augmentation part 200.0577478 magnetization 20.0527171
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.859140 electrons x Angstroem
Tr[quadrupol] -14387.972714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021594 eV
added-field ion interaction 37.900208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52789E+00 rms(broyden)= 0.52777E+00
rms(prec ) = 0.54634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8120
4.3446 2.0254 1.5770 1.5770 0.9894 0.9894 0.6997 0.6997 0.5573 0.5573
0.5197 0.4562 0.1056 0.3253 0.2916 0.2619 0.2419 0.2419 0.1961 0.1961
0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.53090661
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404204.72336233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91540120
PAW double counting = 61143.61207257 -59521.03477810
entropy T*S EENTRO = -0.02209132
eigenvalues EBANDS = -2576.01876326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.76802736 eV
energy without entropy = -401.74593604 energy(sigma->0) = -401.76066359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11275
total energy-change (2. order) :-0.1253737E+01 (-0.1604438E-01)
number of electron 674.0000008 magnetization 25.6827993
augmentation part 200.0598342 magnetization 17.2843279
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.849416 electrons x Angstroem
Tr[quadrupol] -14387.939588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021108 eV
added-field ion interaction 37.471241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54825E+00 rms(broyden)= 0.54820E+00
rms(prec ) = 0.57946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
4.7230 2.0188 1.7252 1.7252 1.0401 1.0401 0.7786 0.7786 0.6964 0.6964
0.5317 0.5317 0.1056 0.3444 0.3444 0.3018 0.2702 0.2502 0.2011 0.1992
0.1992 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.10242539
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404196.20568332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86668412
PAW double counting = 61157.03148108 -59534.81862703
entropy T*S EENTRO = -0.02714608
eigenvalues EBANDS = -2583.94348580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.02176438 eV
energy without entropy = -402.99461829 energy(sigma->0) = -403.01271568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13122
total energy-change (2. order) :-0.2304054E+01 (-0.5611044E-01)
number of electron 674.0000008 magnetization 20.7756713
augmentation part 200.0537124 magnetization 13.8626258
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.754738 electrons x Angstroem
Tr[quadrupol] -14388.458071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016665 eV
added-field ion interaction 28.790880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59216E+00 rms(broyden)= 0.59210E+00
rms(prec ) = 0.63119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
5.1454 2.0225 1.7910 1.7910 1.1039 1.1039 0.8454 0.8454 0.7126 0.7126
0.5414 0.5414 0.1056 0.3562 0.3562 0.3094 0.2726 0.2501 0.2078 0.2078
0.1986 0.1969 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.42650721
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404195.78492687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90569055
PAW double counting = 61159.30817410 -59537.26725931
entropy T*S EENTRO = -0.03537814
eigenvalues EBANDS = -2575.85121325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.32581845 eV
energy without entropy = -405.29044031 energy(sigma->0) = -405.31402573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13638
total energy-change (2. order) :-0.2003424E+01 (-0.7420265E-01)
number of electron 674.0000008 magnetization 21.7706425
augmentation part 199.9983567 magnetization 17.1737636
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.566076 electrons x Angstroem
Tr[quadrupol] -14391.522127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009375 eV
added-field ion interaction 40.172598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56110E+00 rms(broyden)= 0.56104E+00
rms(prec ) = 0.57128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8685
5.2462 2.0668 1.7673 1.7673 1.1347 1.1347 0.7678 0.8405 0.8405 0.7250
0.7250 0.5710 0.5710 0.3588 0.3588 0.1056 0.3130 0.2707 0.2497 0.2466
0.2004 0.1996 0.1996 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.81551617
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404220.94581595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15507731
PAW double counting = 61132.47722339 -59509.96261204
entropy T*S EENTRO = -0.02536315
eigenvalues EBANDS = -2562.81585513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.32924214 eV
energy without entropy = -407.30387899 energy(sigma->0) = -407.32078776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10371
total energy-change (2. order) : 0.1809054E-01 (-0.2971041E-02)
number of electron 674.0000008 magnetization 23.2553462
augmentation part 200.0225410 magnetization 18.0533068
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.605771 electrons x Angstroem
Tr[quadrupol] -14391.777238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010736 eV
added-field ion interaction 53.834045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54508E+00 rms(broyden)= 0.54508E+00
rms(prec ) = 0.55535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
5.4316 1.8054 2.0700 1.7816 1.7816 1.1686 1.1686 0.8750 0.8750 0.7365
0.7365 0.5758 0.5758 0.3764 0.3764 0.1056 0.3304 0.2943 0.2611 0.2611
0.2496 0.1995 0.1995 0.2000 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.47560191
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404216.84859495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13794058
PAW double counting = 61136.46225141 -59514.00285384
entropy T*S EENTRO = -0.03113971
eigenvalues EBANDS = -2580.47694427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.31115160 eV
energy without entropy = -407.28001189 energy(sigma->0) = -407.30077170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11098
total energy-change (2. order) : 0.1423456E+00 (-0.6016449E-02)
number of electron 674.0000008 magnetization 26.0702295
augmentation part 200.0683832 magnetization 19.7875710
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.592812 electrons x Angstroem
Tr[quadrupol] -14391.988715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010281 eV
added-field ion interaction 57.988577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52107E+00 rms(broyden)= 0.52106E+00
rms(prec ) = 0.53371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9505
5.5362 3.2427 2.0204 1.8017 1.8017 1.2116 1.2116 0.9175 0.9175 0.7379
0.7379 0.5821 0.5821 0.5168 0.1056 0.3546 0.3546 0.3123 0.2634 0.2634
0.2502 0.1997 0.1997 0.1990 0.2089 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.63058860
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404218.24728951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29946351
PAW double counting = 61156.79749492 -59534.37049327
entropy T*S EENTRO = -0.03399708
eigenvalues EBANDS = -2583.21716047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.16880604 eV
energy without entropy = -407.13480896 energy(sigma->0) = -407.15747368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11806
total energy-change (2. order) : 0.2777415E+00 (-0.1062828E-01)
number of electron 674.0000008 magnetization 29.2098275
augmentation part 200.0904024 magnetization 21.1734289
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.567233 electrons x Angstroem
Tr[quadrupol] -14392.142896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009413 eV
added-field ion interaction 58.871335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47428E+00 rms(broyden)= 0.47427E+00
rms(prec ) = 0.48504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
5.4970 4.7756 1.9804 1.8127 1.8127 1.2653 1.2653 0.9452 0.9452 0.7342
0.7342 0.5952 0.5952 0.5475 0.1056 0.3686 0.3445 0.3445 0.2991 0.2724
0.2500 0.2490 0.2002 0.1994 0.1994 0.1835 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.51421464
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404226.55533506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72827883
PAW double counting = 61207.48812377 -59585.14234539
entropy T*S EENTRO = -0.02165563
eigenvalues EBANDS = -2575.87493294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.89106452 eV
energy without entropy = -406.86940888 energy(sigma->0) = -406.88384597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11516
total energy-change (2. order) : 0.3364430E+00 (-0.9271048E-02)
number of electron 674.0000008 magnetization 28.5872484
augmentation part 200.0746848 magnetization 19.2621296
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.542346 electrons x Angstroem
Tr[quadrupol] -14392.350375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008605 eV
added-field ion interaction 57.906572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49908E+00 rms(broyden)= 0.49907E+00
rms(prec ) = 0.50436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
5.6153 4.3927 1.9705 1.8191 1.8191 1.2564 1.2564 0.9442 0.9442 0.7354
0.7354 0.5989 0.5989 0.5570 0.0998 0.1056 0.3620 0.3460 0.3460 0.2980
0.2714 0.2509 0.2487 0.2001 0.1994 0.1994 0.1836 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.55025938
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404239.13274699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32020786
PAW double counting = 61261.86237342 -59639.54626855
entropy T*S EENTRO = -0.01031237
eigenvalues EBANDS = -2562.57072148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.55462147 eV
energy without entropy = -406.54430910 energy(sigma->0) = -406.55118401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9977
total energy-change (2. order) :-0.2177635E+00 (-0.7030231E-03)
number of electron 674.0000008 magnetization 22.5682841
augmentation part 200.0743907 magnetization 13.4397776
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.547219 electrons x Angstroem
Tr[quadrupol] -14392.447472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008761 eV
added-field ion interaction 60.059499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48835E+00 rms(broyden)= 0.48835E+00
rms(prec ) = 0.49419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9789
7.5601 1.9169 1.9169 1.9694 1.9070 1.9070 1.2325 1.2325 0.9463 0.9463
0.7324 0.7324 0.6166 0.6166 0.5752 0.4447 0.1056 0.3602 0.3602 0.3117
0.2753 0.2616 0.2504 0.2504 0.1995 0.1995 0.2000 0.1837 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.70303099
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404237.89689818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05898151
PAW double counting = 61256.72699644 -59634.42078996
entropy T*S EENTRO = -0.01111927
eigenvalues EBANDS = -2565.90517375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77238494 eV
energy without entropy = -406.76126568 energy(sigma->0) = -406.76867852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14792
total energy-change (2. order) :-0.7762071E+00 (-0.2570714E-01)
number of electron 674.0000008 magnetization 16.8457682
augmentation part 200.0369503 magnetization 10.3901398
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.381458 electrons x Angstroem
Tr[quadrupol] -14391.884389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004257 eV
added-field ion interaction 21.380217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55745E+00 rms(broyden)= 0.55744E+00
rms(prec ) = 0.59797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0575
9.5233 2.3581 2.3581 2.0208 1.9092 1.9092 1.2459 1.2459 0.9523 0.9523
0.7351 0.7351 0.6434 0.6434 0.5210 0.5210 0.1056 0.3616 0.3616 0.3277
0.3088 0.2719 0.2550 0.2550 0.2434 0.1995 0.1995 0.2000 0.1836 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.02825257
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404240.36028668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10266037
PAW double counting = 61228.00312610 -59605.78038441
entropy T*S EENTRO = -0.03262651
eigenvalues EBANDS = -2524.48192080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.54859208 eV
energy without entropy = -407.51596558 energy(sigma->0) = -407.53771658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14552
total energy-change (2. order) :-0.3429525E+00 (-0.1811684E-01)
number of electron 674.0000008 magnetization 11.9210150
augmentation part 199.9643560 magnetization 8.2923374
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.295647 electrons x Angstroem
Tr[quadrupol] -14393.854957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002557 eV
added-field ion interaction 22.745329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60091E+00 rms(broyden)= 0.60089E+00
rms(prec ) = 0.61771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
10.7439 2.5790 2.5790 2.0503 1.8981 1.8981 1.2481 1.2481 0.9548 0.9548
0.7364 0.7364 0.6432 0.6432 0.4726 0.4726 0.4367 0.1056 0.3599 0.3599
0.3112 0.2763 0.2599 0.2559 0.2433 0.1995 0.1995 0.2006 0.1961 0.1839
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.39506442
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404261.28499119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71687667
PAW double counting = 61184.50356179 -59561.92142062
entropy T*S EENTRO = -0.01530684
eigenvalues EBANDS = -2505.25791612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.89154463 eV
energy without entropy = -407.87623779 energy(sigma->0) = -407.88644235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13762
total energy-change (2. order) :-0.7774001E+00 (-0.1015119E-01)
number of electron 674.0000008 magnetization 8.3937809
augmentation part 199.9255945 magnetization 6.4048071
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.126286 electrons x Angstroem
Tr[quadrupol] -14394.826703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction 5.194196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52640E+00 rms(broyden)= 0.52640E+00
rms(prec ) = 0.54752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
11.3408 2.6426 2.6426 2.0502 1.8923 1.8923 1.2499 1.2499 0.9547 0.9547
0.7340 0.7340 0.6314 0.6314 0.5216 0.4307 0.4307 0.3525 0.3525 0.1056
0.3111 0.2746 0.2588 0.2588 0.2400 0.1997 0.1997 0.1994 0.1994 0.2001
0.1836 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.84602215
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404277.80650479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.95561739
PAW double counting = 61145.59060586 -59522.72083251
entropy T*S EENTRO = 0.01072937
eigenvalues EBANDS = -2471.51716950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.66894476 eV
energy without entropy = -408.67967413 energy(sigma->0) = -408.67252122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12482
total energy-change (2. order) :-0.3278437E+00 (-0.5965690E-02)
number of electron 674.0000008 magnetization 9.0744091
augmentation part 199.9332887 magnetization 7.6559853
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.033315 electrons x Angstroem
Tr[quadrupol] -14395.708060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 0.773854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39166E+00 rms(broyden)= 0.39166E+00
rms(prec ) = 0.40802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0575
11.1220 2.6111 2.6111 2.0137 1.8967 1.8967 1.2626 1.2626 0.9552 0.9552
0.7354 0.7354 0.6318 0.6318 0.4359 0.4359 0.5228 0.5228 0.1056 0.3645
0.3645 0.3490 0.3099 0.2735 0.2558 0.2558 0.2459 0.1995 0.1995 0.2000
0.1835 0.1770 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42611433
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404286.34501116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63345697
PAW double counting = 61122.87480800 -59499.91389749
entropy T*S EENTRO = 0.01875215
eigenvalues EBANDS = -2458.66359857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.99678851 eV
energy without entropy = -409.01554067 energy(sigma->0) = -409.00303923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10822
total energy-change (2. order) : 0.2128198E-01 (-0.1203609E-02)
number of electron 674.0000008 magnetization 7.0426800
augmentation part 199.9437770 magnetization 5.6065950
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.036261 electrons x Angstroem
Tr[quadrupol] -14395.626391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 0.517721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39259E+00 rms(broyden)= 0.39259E+00
rms(prec ) = 0.39818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
13.6469 2.9533 2.9533 2.0237 2.0237 1.8390 1.2915 1.2915 0.9488 0.9488
0.8785 0.8785 0.7335 0.7335 0.6532 0.6532 0.5602 0.5602 0.4182 0.3556
0.3556 0.1056 0.3083 0.2959 0.2731 0.2516 0.2516 0.2459 0.1995 0.1995
0.2000 0.1836 0.1768 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16997471
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404286.27322497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67014909
PAW double counting = 61136.55392768 -59513.67852438
entropy T*S EENTRO = 0.01805886
eigenvalues EBANDS = -2458.40845480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.97550653 eV
energy without entropy = -408.99356539 energy(sigma->0) = -408.98152615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14186
total energy-change (2. order) :-0.6392200E+00 (-0.9652691E-02)
number of electron 674.0000008 magnetization 3.7421378
augmentation part 200.0045744 magnetization 2.6066207
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.071824 electrons x Angstroem
Tr[quadrupol] -14396.973659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 3.597062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31896E+00 rms(broyden)= 0.31895E+00
rms(prec ) = 0.35602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
16.9969 2.8416 2.8416 2.1308 2.1308 1.7129 1.3159 1.3159 1.0208 1.0208
0.8793 0.8793 0.7402 0.7402 0.6791 0.6791 0.5682 0.5682 0.4672 0.1056
0.3556 0.3556 0.3575 0.3147 0.2857 0.2711 0.2527 0.2527 0.2460 0.1995
0.1995 0.2000 0.1836 0.1768 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.24920398
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404288.13566326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00601178
PAW double counting = 61167.11416916 -59544.71507396
entropy T*S EENTRO = 0.01401468
eigenvalues EBANDS = -2459.11997616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61472650 eV
energy without entropy = -409.62874118 energy(sigma->0) = -409.61939806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12473
total energy-change (2. order) :-0.1224049E+00 (-0.3995180E-02)
number of electron 674.0000008 magnetization 1.3404803
augmentation part 200.0324223 magnetization 0.7521849
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.036793 electrons x Angstroem
Tr[quadrupol] -14397.679998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 2.391534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22460E+00 rms(broyden)= 0.22460E+00
rms(prec ) = 0.25718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
19.4345 2.7582 2.7582 2.1944 2.1944 1.5948 1.3652 1.3652 1.1074 1.1074
0.8505 0.8505 0.7944 0.7944 0.7045 0.7045 0.5720 0.5720 0.5169 0.1056
0.3969 0.3597 0.3597 0.3126 0.2944 0.2738 0.2530 0.2530 0.2467 0.1995
0.1995 0.2000 0.2173 0.1836 0.1768 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04378690
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404288.76048314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77529376
PAW double counting = 61168.39920444 -59546.27137599
entropy T*S EENTRO = 0.00372464
eigenvalues EBANDS = -2456.89986929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73713140 eV
energy without entropy = -409.74085605 energy(sigma->0) = -409.73837295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11716
total energy-change (2. order) :-0.6136262E-01 (-0.2591415E-02)
number of electron 674.0000008 magnetization 1.7319651
augmentation part 200.0457706 magnetization 1.6398822
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.025128 electrons x Angstroem
Tr[quadrupol] -14397.973800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -1.783260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18615E+00 rms(broyden)= 0.18614E+00
rms(prec ) = 0.19607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
20.1191 2.8169 2.8169 2.2124 2.2124 1.5699 1.4147 1.4147 1.1329 1.1329
0.8633 0.8633 0.8069 0.8069 0.7001 0.7001 0.5381 0.5381 0.5449 0.4247
0.4247 0.1056 0.3549 0.3549 0.3114 0.2964 0.2710 0.2526 0.2526 0.2459
0.1995 0.1995 0.2000 0.1836 0.1770 0.1770 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86901377
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404286.57490310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61319018
PAW double counting = 61167.29641422 -59545.35730766
entropy T*S EENTRO = 0.00138927
eigenvalues EBANDS = -2454.61887796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79849402 eV
energy without entropy = -409.79988329 energy(sigma->0) = -409.79895711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.1966462E+00 (-0.1804061E-02)
number of electron 674.0000008 magnetization 2.1548246
augmentation part 200.0480527 magnetization 1.9750500
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.026471 electrons x Angstroem
Tr[quadrupol] -14397.662229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.957509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13618E+00 rms(broyden)= 0.13618E+00
rms(prec ) = 0.14387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
20.9494 2.8207 2.8207 2.2576 2.2576 1.6720 1.4683 1.4683 1.1478 1.1478
0.9062 0.9062 0.7999 0.7999 0.7088 0.7088 0.6147 0.5828 0.5828 0.5080
0.5080 0.1056 0.3566 0.3566 0.3247 0.3176 0.2763 0.2711 0.2521 0.2521
0.2464 0.1995 0.1995 0.2000 0.1836 0.1769 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69476296
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404277.60830666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36143370
PAW double counting = 61174.75014864 -59552.95764854
entropy T*S EENTRO = 0.00139558
eigenvalues EBANDS = -2463.20951319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99514025 eV
energy without entropy = -409.99653584 energy(sigma->0) = -409.99560545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10909
total energy-change (2. order) :-0.2280695E+00 (-0.1121201E-02)
number of electron 674.0000008 magnetization 1.8026778
augmentation part 200.0536362 magnetization 1.5412377
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.002665 electrons x Angstroem
Tr[quadrupol] -14397.361348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.197080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12706E+00 rms(broyden)= 0.12706E+00
rms(prec ) = 0.14188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
21.6200 2.7635 2.7635 2.3467 2.3467 1.7117 1.4675 1.4675 1.1642 1.1642
0.9398 0.9398 0.8105 0.8105 0.7391 0.7391 0.6280 0.6280 0.5920 0.5127
0.5127 0.4068 0.3643 0.3643 0.1056 0.3204 0.3035 0.2780 0.2700 0.2515
0.2515 0.2462 0.1995 0.1995 0.2000 0.1836 0.1768 0.1690 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45521276
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404266.00603758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05878054
PAW double counting = 61174.33728046 -59552.66035038
entropy T*S EENTRO = 0.00142395
eigenvalues EBANDS = -2476.38210682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22320979 eV
energy without entropy = -410.22463375 energy(sigma->0) = -410.22368444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10547
total energy-change (2. order) :-0.9336581E-01 (-0.6496254E-03)
number of electron 674.0000008 magnetization 1.7616428
augmentation part 200.0666338 magnetization 1.5772848
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.014892 electrons x Angstroem
Tr[quadrupol] -14397.110002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 1.101299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10137E+00 rms(broyden)= 0.10137E+00
rms(prec ) = 0.11391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
21.9640 2.7288 2.7288 2.3838 2.3838 1.7948 1.3146 1.3146 1.2272 1.2272
1.1151 1.1151 0.8252 0.8252 0.7953 0.7953 0.6655 0.6655 0.5611 0.5611
0.5124 0.5124 0.1056 0.3618 0.3618 0.3469 0.3106 0.3005 0.2726 0.2636
0.2519 0.2519 0.2464 0.1995 0.1995 0.2000 0.1836 0.1768 0.1682 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75358553
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404254.20544182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86329181
PAW double counting = 61169.73258881 -59548.17541002
entropy T*S EENTRO = 0.00055898
eigenvalues EBANDS = -2489.25833615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31657560 eV
energy without entropy = -410.31713459 energy(sigma->0) = -410.31676193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.5647038E-01 (-0.4126606E-03)
number of electron 674.0000008 magnetization 1.9023034
augmentation part 200.0778561 magnetization 1.7153244
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.038049 electrons x Angstroem
Tr[quadrupol] -14396.677529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 2.700190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91590E-01 rms(broyden)= 0.91589E-01
rms(prec ) = 0.10490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
22.0982 2.6995 2.6995 2.4743 2.4743 2.0134 1.3391 1.3391 1.3037 1.3037
1.1055 1.1055 0.8281 0.8281 0.8124 0.8124 0.6623 0.6623 0.5628 0.5628
0.5473 0.5473 0.4341 0.1056 0.3578 0.3578 0.3237 0.3159 0.2799 0.2738
0.2590 0.2522 0.2522 0.2460 0.1995 0.1995 0.2000 0.1836 0.1768 0.1685
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35244036
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404240.57522623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72313085
PAW double counting = 61163.32094473 -59541.80439975
entropy T*S EENTRO = 0.00020546
eigenvalues EBANDS = -2504.36272867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37304599 eV
energy without entropy = -410.37325145 energy(sigma->0) = -410.37311447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10641
total energy-change (2. order) :-0.5636889E-01 (-0.3318150E-03)
number of electron 674.0000008 magnetization 1.8974495
augmentation part 200.0875578 magnetization 1.6551035
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.071543 electrons x Angstroem
Tr[quadrupol] -14396.098428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 4.863750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85919E-01 rms(broyden)= 0.85918E-01
rms(prec ) = 0.99678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
22.0655 2.6721 2.6721 2.7005 2.7005 2.2482 1.4388 1.4388 1.3251 1.3251
1.1069 1.1069 0.8324 0.8324 0.8295 0.8295 0.6820 0.6820 0.6345 0.6137
0.6137 0.5104 0.5104 0.1056 0.3611 0.3611 0.3493 0.3169 0.3016 0.2778
0.2704 0.2513 0.2513 0.2466 0.2484 0.1995 0.1995 0.2000 0.1836 0.1768
0.1684 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.51589293
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404225.83425938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60197709
PAW double counting = 61157.91572470 -59536.41746329
entropy T*S EENTRO = 0.00013971
eigenvalues EBANDS = -2521.18401390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42941487 eV
energy without entropy = -410.42955459 energy(sigma->0) = -410.42946145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11833
total energy-change (2. order) :-0.8919554E-01 (-0.6493601E-03)
number of electron 674.0000008 magnetization 1.5680145
augmentation part 200.1030612 magnetization 1.2762859
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.135815 electrons x Angstroem
Tr[quadrupol] -14394.964750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000540 eV
added-field ion interaction 8.827927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69434E-01 rms(broyden)= 0.69429E-01
rms(prec ) = 0.78963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
22.0733 2.9251 2.9251 2.6637 2.6637 2.2432 1.4429 1.4429 1.5086 1.5086
1.1327 1.1327 0.8303 0.8303 0.8380 0.8380 0.7045 0.7045 0.6319 0.6319
0.6314 0.6314 0.4857 0.4857 0.1056 0.3605 0.3605 0.3423 0.3119 0.3003
0.2738 0.2706 0.2519 0.2519 0.2456 0.2456 0.1995 0.1995 0.2000 0.1836
0.1768 0.1684 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.47967997
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404198.39451526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40171623
PAW double counting = 61152.26138409 -59530.82733741
entropy T*S EENTRO = -0.00032923
eigenvalues EBANDS = -2552.41179607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51861042 eV
energy without entropy = -410.51828119 energy(sigma->0) = -410.51850068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12324
total energy-change (2. order) :-0.9364831E-01 (-0.8606172E-03)
number of electron 674.0000008 magnetization 0.9600200
augmentation part 200.1228437 magnetization 0.7007776
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.204371 electrons x Angstroem
Tr[quadrupol] -14393.608981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001222 eV
added-field ion interaction 12.064476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47628E-01 rms(broyden)= 0.47621E-01
rms(prec ) = 0.52041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
22.3804 3.2307 3.2307 2.6702 2.6702 2.1707 2.1707 1.3965 1.3965 1.3886
1.1535 1.1535 0.8252 0.8252 0.8448 0.8448 0.7802 0.7802 0.7053 0.7053
0.5999 0.5999 0.5051 0.5051 0.1056 0.3867 0.3604 0.3604 0.3397 0.3099
0.2997 0.2745 0.2694 0.2517 0.2517 0.2458 0.2430 0.1995 0.1995 0.2000
0.1836 0.1768 0.1684 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.71554677
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404166.77965694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17366692
PAW double counting = 61155.55162049 -59534.28457650
entropy T*S EENTRO = -0.00095855
eigenvalues EBANDS = -2586.96048818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61225873 eV
energy without entropy = -410.61130018 energy(sigma->0) = -410.61193921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12375
total energy-change (2. order) :-0.8606889E-01 (-0.1016750E-02)
number of electron 674.0000008 magnetization 0.6674237
augmentation part 200.1470338 magnetization 0.5284844
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.271619 electrons x Angstroem
Tr[quadrupol] -14392.197486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002158 eV
added-field ion interaction 13.603058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39407E-01 rms(broyden)= 0.39400E-01
rms(prec ) = 0.45486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
22.6728 3.1416 2.4653 2.4653 2.2715 1.8767 1.8767 1.3739 1.3739 0.9765
0.9765 0.7856 0.7856 0.7121 0.7121 0.6997 0.6997 0.5408 0.5408 0.5143
0.5143 0.4151 0.3647 0.3578 0.1397 0.3265 0.3151 0.1678 0.1737 0.1769
0.1830 0.1984 0.2031 0.2031 0.2879 0.2761 0.2713 0.2594 0.2549 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.25319211
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404136.31374698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96194756
PAW double counting = 61164.07343628 -59543.00324355
entropy T*S EENTRO = -0.00169756
eigenvalues EBANDS = -2618.64080275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.69832762 eV
energy without entropy = -410.69663006 energy(sigma->0) = -410.69776177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11215
total energy-change (2. order) :-0.5394438E-01 (-0.3847369E-03)
number of electron 674.0000008 magnetization 0.0501035
augmentation part 200.1371248 magnetization 0.0019399
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.228251 electrons x Angstroem
Tr[quadrupol] -14392.719401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001524 eV
added-field ion interaction 11.431123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44276E-01 rms(broyden)= 0.44272E-01
rms(prec ) = 0.54306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
23.0172 3.4100 2.4918 2.4918 2.2718 2.0306 2.0306 1.4118 1.4118 1.0217
1.0217 0.7682 0.7682 0.7793 0.7793 0.7191 0.7191 0.5631 0.5631 0.5109
0.5109 0.5096 0.4155 0.3630 0.1416 0.3265 0.3265 0.3089 0.1678 0.1763
0.1812 0.1812 0.2000 0.2000 0.1996 0.2868 0.2762 0.2701 0.2522 0.2522
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.08189123
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404149.37603995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98622838
PAW double counting = 61161.48208620 -59540.24968961
entropy T*S EENTRO = -0.00106971
eigenvalues EBANDS = -2603.64826580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75227200 eV
energy without entropy = -410.75120229 energy(sigma->0) = -410.75191543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.2421090E-01 (-0.6531488E-03)
number of electron 674.0000008 magnetization 0.0927759
augmentation part 200.1342361 magnetization 0.1626467
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.245542 electrons x Angstroem
Tr[quadrupol] -14392.004284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001764 eV
added-field ion interaction 11.564498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37475E-01 rms(broyden)= 0.37473E-01
rms(prec ) = 0.43979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
23.0411 4.3553 2.4938 2.4938 2.3159 2.3159 1.6437 1.3288 1.3288 0.9904
0.9904 1.0141 1.0141 0.7560 0.7560 0.7168 0.7168 0.6520 0.6136 0.6136
0.5118 0.5118 0.4132 0.4193 0.1434 0.3505 0.3345 0.3143 0.3143 0.1678
0.1766 0.1817 0.1817 0.2006 0.2006 0.1998 0.2839 0.2773 0.2698 0.2528
0.2528 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.21502671
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404136.28690211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.92644830
PAW double counting = 61164.52480579 -59543.25931024
entropy T*S EENTRO = -0.00114694
eigenvalues EBANDS = -2616.86799166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.77648290 eV
energy without entropy = -410.77533595 energy(sigma->0) = -410.77610058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.7682866E-01 (-0.4059592E-03)
number of electron 674.0000008 magnetization 0.1921194
augmentation part 200.1258411 magnetization 0.2344930
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.259741 electrons x Angstroem
Tr[quadrupol] -14391.476122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001974 eV
added-field ion interaction 11.458258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30854E-01 rms(broyden)= 0.30853E-01
rms(prec ) = 0.35516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
23.1375 6.2983 2.4992 2.4992 2.4152 2.4152 1.6245 1.6245 1.3203 1.3203
0.9931 0.9931 0.7572 0.7572 0.7973 0.7973 0.7137 0.7137 0.5947 0.5947
0.5182 0.5182 0.5036 0.4169 0.1311 0.3595 0.3432 0.1678 0.1752 0.1772
0.1821 0.1998 0.1998 0.1997 0.3255 0.3159 0.2908 0.2908 0.2726 0.2692
0.2513 0.2513 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.10857657
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404128.39356721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.83957785
PAW double counting = 61169.06473636 -59547.77672985
entropy T*S EENTRO = -0.00125758
eigenvalues EBANDS = -2624.66723497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85331156 eV
energy without entropy = -410.85205398 energy(sigma->0) = -410.85289237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11694
total energy-change (2. order) :-0.5483439E-01 (-0.3163216E-03)
number of electron 674.0000008 magnetization 0.1170008
augmentation part 200.1189428 magnetization 0.1170449
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.263131 electrons x Angstroem
Tr[quadrupol] -14391.542172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002026 eV
added-field ion interaction 21.813895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21757E-01 rms(broyden)= 0.21755E-01
rms(prec ) = 0.22787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
23.2875 7.7239 2.4936 2.4936 2.3767 2.3767 1.6797 1.6797 1.3559 1.3559
0.9952 0.9952 0.7539 0.7539 0.8381 0.8381 0.7124 0.7124 0.6029 0.6029
0.5557 0.5201 0.5201 0.4084 0.4084 0.1235 0.3607 0.3306 0.3224 0.3054
0.1678 0.1743 0.1771 0.1823 0.1991 0.1991 0.1998 0.2920 0.2714 0.2697
0.2621 0.2513 0.2513 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.46416178
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404121.51258916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77864830
PAW double counting = 61170.66861164 -59549.35138341
entropy T*S EENTRO = -0.00155480
eigenvalues EBANDS = -2641.92662757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.90814595 eV
energy without entropy = -410.90659115 energy(sigma->0) = -410.90762768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11017
total energy-change (2. order) :-0.3680670E-01 (-0.1090582E-03)
number of electron 674.0000008 magnetization -0.1470711
augmentation part 200.1187162 magnetization -0.1432895
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.265987 electrons x Angstroem
Tr[quadrupol] -14391.500606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002070 eV
added-field ion interaction 26.018772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16559E-01 rms(broyden)= 0.16559E-01
rms(prec ) = 0.18118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
18.5507 8.0755 2.1718 2.1718 2.5802 2.1149 1.7603 1.2368 1.2368 1.0681
0.9836 0.9836 0.8108 0.8108 0.6355 0.6355 0.6215 0.6215 0.5459 0.5459
0.4355 0.3757 0.3560 0.3012 0.3012 0.3098 0.3098 0.1592 0.1679 0.1767
0.1841 0.1956 0.1956 0.2050 0.2926 0.2713 0.2667 0.2472 0.2472 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.66899481
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404117.31640830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.73806496
PAW double counting = 61168.68945317 -59547.35319188
entropy T*S EENTRO = -0.00155793
eigenvalues EBANDS = -2650.34289474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94495265 eV
energy without entropy = -410.94339471 energy(sigma->0) = -410.94443334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11119
total energy-change (2. order) :-0.4754498E-01 (-0.7991810E-04)
number of electron 674.0000008 magnetization -0.0006948
augmentation part 200.1187855 magnetization 0.0508995
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.262130 electrons x Angstroem
Tr[quadrupol] -14391.511099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002010 eV
added-field ion interaction 27.205671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14578E-01 rms(broyden)= 0.14576E-01
rms(prec ) = 0.15579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
18.6052 9.6171 2.1791 2.1791 2.5908 2.2119 1.8612 1.3804 1.2367 1.2367
1.0146 0.7918 0.7918 0.6578 0.6578 0.7524 0.7524 0.6210 0.6210 0.5386
0.4364 0.3782 0.3782 0.3082 0.3082 0.3394 0.1602 0.1679 0.1767 0.1841
0.1956 0.1956 0.2058 0.3070 0.3070 0.2921 0.2713 0.2664 0.2382 0.2458
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.85595362
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404116.73623617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69945315
PAW double counting = 61165.46687935 -59544.11371204
entropy T*S EENTRO = -0.00156781
eigenvalues EBANDS = -2652.13585499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99249763 eV
energy without entropy = -410.99092982 energy(sigma->0) = -410.99197503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11533
total energy-change (2. order) :-0.5801915E-01 (-0.9047634E-04)
number of electron 674.0000008 magnetization -0.0050615
augmentation part 200.1188699 magnetization 0.0078615
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.263157 electrons x Angstroem
Tr[quadrupol] -14391.360772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002026 eV
added-field ion interaction 27.312251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86121E-02 rms(broyden)= 0.86113E-02
rms(prec ) = 0.95588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
18.6210 10.1064 2.7392 2.1824 2.1824 2.0293 2.0293 1.6808 1.2384 1.2384
1.0934 0.7871 0.7871 0.8152 0.8152 0.6392 0.6392 0.6222 0.6222 0.5697
0.4771 0.4771 0.3698 0.3698 0.3097 0.3097 0.1614 0.1679 0.1767 0.1839
0.1927 0.1990 0.2103 0.3128 0.3128 0.3013 0.2915 0.2662 0.2714 0.2381
0.2454 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.96251706
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404114.88768940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64779522
PAW double counting = 61166.22498255 -59544.87793595
entropy T*S EENTRO = -0.00157609
eigenvalues EBANDS = -2654.09119744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05051677 eV
energy without entropy = -411.04894069 energy(sigma->0) = -411.04999141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10036
total energy-change (2. order) :-0.1533585E-01 (-0.1785731E-04)
number of electron 674.0000008 magnetization -0.0470881
augmentation part 200.1196821 magnetization -0.0370654
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.260673 electrons x Angstroem
Tr[quadrupol] -14391.300619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001988 eV
added-field ion interaction 26.276666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76702E-02 rms(broyden)= 0.76695E-02
rms(prec ) = 0.93160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
19.1578 10.6909 2.8073 2.1944 2.1944 2.0987 2.0987 1.7215 1.2463 1.2463
1.2130 0.8531 0.7049 0.7049 0.7389 0.7389 0.7318 0.7318 0.6528 0.5957
0.5201 0.4666 0.3683 0.3500 0.3500 0.3126 0.3126 0.1614 0.1678 0.1768
0.1842 0.2016 0.2016 0.1975 0.3153 0.3102 0.2950 0.2873 0.2716 0.2662
0.2375 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.92697051
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404115.34715528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64028760
PAW double counting = 61165.17840534 -59543.83628383
entropy T*S EENTRO = -0.00163231
eigenvalues EBANDS = -2652.59903192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06585262 eV
energy without entropy = -411.06422031 energy(sigma->0) = -411.06530852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9353
total energy-change (2. order) :-0.8795726E-02 (-0.1092660E-04)
number of electron 674.0000008 magnetization -0.0232123
augmentation part 200.1201955 magnetization -0.0082592
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.257273 electrons x Angstroem
Tr[quadrupol] -14391.272106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001936 eV
added-field ion interaction 25.166352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70417E-02 rms(broyden)= 0.70409E-02
rms(prec ) = 0.88575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
19.0465 11.0057 2.8673 2.1820 2.1820 2.2396 2.2396 1.7240 1.2367 1.2367
1.1650 1.1650 0.7896 0.7896 0.7848 0.7848 0.6266 0.6266 0.7025 0.5646
0.5646 0.5218 0.4762 0.3675 0.3675 0.3097 0.3097 0.1613 0.1680 0.1769
0.1841 0.1954 0.2064 0.2083 0.2083 0.3174 0.3076 0.3013 0.2921 0.2719
0.2667 0.2434 0.2470 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.81670859
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404116.13159450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.63771099
PAW double counting = 61163.70280364 -59542.35806328
entropy T*S EENTRO = -0.00165881
eigenvalues EBANDS = -2650.71314224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07464835 eV
energy without entropy = -411.07298954 energy(sigma->0) = -411.07409541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8923
total energy-change (2. order) :-0.4220217E-02 (-0.7593446E-05)
number of electron 674.0000008 magnetization -0.0250047
augmentation part 200.1206100 magnetization -0.0161132
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.254477 electrons x Angstroem
Tr[quadrupol] -14391.293314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001895 eV
added-field ion interaction 24.892809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53813E-02 rms(broyden)= 0.53804E-02
rms(prec ) = 0.71533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
10.8227 7.3517 2.5828 2.0271 2.0271 1.7571 1.7571 1.5612 1.5612 1.0092
0.9349 0.7889 0.7889 0.7771 0.7771 0.6273 0.6273 0.5440 0.5440 0.5199
0.3839 0.3839 0.4129 0.3805 0.1615 0.1679 0.1769 0.1840 0.1916 0.3262
0.3197 0.3031 0.2903 0.2903 0.2161 0.2270 0.2702 0.2480 0.2480 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.54320674
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404117.04139219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.63908314
PAW double counting = 61163.26981958 -59541.92929674
entropy T*S EENTRO = -0.00168687
eigenvalues EBANDS = -2649.53118948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07886856 eV
energy without entropy = -411.07718170 energy(sigma->0) = -411.07830628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8445
total energy-change (2. order) :-0.2720148E-02 (-0.5390196E-05)
number of electron 674.0000008 magnetization 0.0002777
augmentation part 200.1210611 magnetization 0.0096075
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.251200 electrons x Angstroem
Tr[quadrupol] -14391.332687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001846 eV
added-field ion interaction 24.572234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43123E-02 rms(broyden)= 0.43109E-02
rms(prec ) = 0.50308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
10.8502 7.4811 2.6059 2.0727 2.0727 1.7849 1.7849 1.5658 1.5658 0.8125
0.8125 0.9726 0.9556 0.8601 0.8601 0.6148 0.6148 0.5722 0.5722 0.4337
0.4337 0.4507 0.4507 0.3800 0.3258 0.3258 0.1612 0.1678 0.1768 0.1872
0.1848 0.2193 0.2193 0.3030 0.2912 0.2841 0.2672 0.2613 0.2453 0.2453
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.22268086
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404118.17083346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64205067
PAW double counting = 61162.60977361 -59541.26967132
entropy T*S EENTRO = -0.00170741
eigenvalues EBANDS = -2648.08646892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08158871 eV
energy without entropy = -411.07988130 energy(sigma->0) = -411.08101957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7492
total energy-change (2. order) :-0.1023262E-02 (-0.2520972E-05)
number of electron 674.0000008 magnetization -0.0000591
augmentation part 200.1214216 magnetization 0.0029714
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.249098 electrons x Angstroem
Tr[quadrupol] -14391.359110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001815 eV
added-field ion interaction 24.366652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26984E-02 rms(broyden)= 0.26977E-02
rms(prec ) = 0.30200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
10.9649 7.7585 2.6058 2.1034 2.1034 1.8346 1.8346 1.5568 1.5568 1.0436
1.0436 0.9557 0.8071 0.8071 0.8290 0.6191 0.6191 0.6888 0.5145 0.5145
0.5269 0.5269 0.3812 0.3333 0.3333 0.3352 0.3352 0.1620 0.1680 0.1892
0.1892 0.1829 0.1771 0.3192 0.3016 0.2875 0.2695 0.2626 0.2347 0.2480
0.2480 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.01712942
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404118.86039977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64311301
PAW double counting = 61162.58916487 -59541.25046180
entropy T*S EENTRO = -0.00169794
eigenvalues EBANDS = -2647.19204703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08261197 eV
energy without entropy = -411.08091403 energy(sigma->0) = -411.08204599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7471
total energy-change (2. order) :-0.1161203E-02 (-0.2478915E-05)
number of electron 674.0000008 magnetization 0.0069391
augmentation part 200.1217559 magnetization 0.0088845
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.246215 electrons x Angstroem
Tr[quadrupol] -14391.350340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001774 eV
added-field ion interaction 23.350038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15861E-02 rms(broyden)= 0.15852E-02
rms(prec ) = 0.17923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
11.4139 8.2994 2.1711 2.1711 2.5216 2.0613 2.0613 1.6357 1.6357 1.2037
1.2037 0.9742 0.7947 0.7947 0.6189 0.6189 0.7582 0.7582 0.7250 0.5503
0.5503 0.5112 0.3730 0.3730 0.3853 0.3611 0.1617 0.1679 0.1763 0.1866
0.1866 0.1795 0.3327 0.3216 0.3020 0.3020 0.2875 0.2701 0.2310 0.2533
0.2472 0.2472 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.00055696
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404119.68681925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64432661
PAW double counting = 61162.35448733 -59541.01714001
entropy T*S EENTRO = -0.00168852
eigenvalues EBANDS = -2645.35008355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08377318 eV
energy without entropy = -411.08208466 energy(sigma->0) = -411.08321034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7543
total energy-change (2. order) :-0.1156004E-02 (-0.2858571E-05)
number of electron 674.0000008 magnetization 0.0026353
augmentation part 200.1212716 magnetization 0.0021547
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.242330 electrons x Angstroem
Tr[quadrupol] -14391.378461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001718 eV
added-field ion interaction 22.981625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17144E-02 rms(broyden)= 0.17139E-02
rms(prec ) = 0.23236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
11.7363 8.6083 2.1402 2.1402 2.3985 2.3985 2.0018 1.6876 1.6876 1.2331
1.2331 0.9847 0.7898 0.7898 0.9001 0.6291 0.6291 0.7344 0.7344 0.5645
0.5645 0.5404 0.3980 0.3980 0.3809 0.3809 0.1608 0.1680 0.1712 0.1892
0.1847 0.1774 0.3449 0.2264 0.3162 0.3162 0.2985 0.2890 0.2890 0.2515
0.2515 0.2423 0.2456 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.63219982
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404120.63815318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64613693
PAW double counting = 61162.22362537 -59540.88674072
entropy T*S EENTRO = -0.00169548
eigenvalues EBANDS = -2644.03288919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08492918 eV
energy without entropy = -411.08323370 energy(sigma->0) = -411.08436402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6601
total energy-change (2. order) :-0.5514328E-03 (-0.7757574E-06)
number of electron 674.0000008 magnetization -0.0016797
augmentation part 200.1212337 magnetization -0.0013269
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.240892 electrons x Angstroem
Tr[quadrupol] -14391.392077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001698 eV
added-field ion interaction 22.845188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10671E-02 rms(broyden)= 0.10664E-02
rms(prec ) = 0.14835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0615
10.1589 5.5414 2.1504 2.1504 2.4795 1.7608 1.7608 1.5856 1.0606 1.0606
1.0436 0.7742 0.7742 0.6756 0.6756 0.7612 0.7612 0.7034 0.5852 0.5852
0.1648 0.1684 0.1697 0.1776 0.1926 0.4008 0.4008 0.3562 0.3562 0.2214
0.3236 0.3065 0.2992 0.2992 0.2866 0.2803 0.2647 0.2607 0.2422 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.49578322
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404121.00427509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64648364
PAW double counting = 61162.07711545 -59540.74064267
entropy T*S EENTRO = -0.00169387
eigenvalues EBANDS = -2643.53083857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08548061 eV
energy without entropy = -411.08378675 energy(sigma->0) = -411.08491599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5279
total energy-change (2. order) :-0.2887740E-03 (-0.2846805E-06)
number of electron 674.0000008 magnetization -0.0068595
augmentation part 200.1211598 magnetization -0.0053339
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.240081 electrons x Angstroem
Tr[quadrupol] -14391.403086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001686 eV
added-field ion interaction 22.768308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66385E-03 rms(broyden)= 0.66283E-03
rms(prec ) = 0.76359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
10.1808 6.0870 2.1725 2.1725 2.5341 2.1284 1.6111 1.5515 1.0532 1.0532
0.9983 0.8361 0.8361 0.6620 0.6620 0.8180 0.7594 0.7594 0.5948 0.5948
0.4759 0.3950 0.1632 0.1681 0.1707 0.1776 0.1925 0.3522 0.3522 0.3485
0.2121 0.3177 0.3056 0.2982 0.2982 0.2820 0.2787 0.2649 0.2602 0.2422
0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.41891458
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404121.23761755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64637856
PAW double counting = 61162.07385129 -59540.73733014
entropy T*S EENTRO = -0.00169408
eigenvalues EBANDS = -2643.22085930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08576939 eV
energy without entropy = -411.08407531 energy(sigma->0) = -411.08520470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4972
total energy-change (2. order) :-0.3045751E-03 (-0.3345723E-06)
number of electron 674.0000008 magnetization -0.0066692
augmentation part 200.1211714 magnetization -0.0043572
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.238296 electrons x Angstroem
Tr[quadrupol] -14391.419836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001661 eV
added-field ion interaction 22.599024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57832E-03 rms(broyden)= 0.57720E-03
rms(prec ) = 0.70928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
10.2293 6.1229 2.7738 2.1494 2.1494 2.3850 1.5567 1.5567 1.1617 1.1617
0.9977 0.9977 0.6767 0.6767 0.7696 0.7696 0.7573 0.7573 0.7078 0.5777
0.5777 0.4188 0.1629 0.1711 0.1680 0.1776 0.1920 0.3689 0.3689 0.2177
0.3495 0.2398 0.2425 0.3207 0.2589 0.2662 0.2794 0.2794 0.2997 0.2997
0.3058 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.24965553
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404121.69247438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64731288
PAW double counting = 61161.99473538 -59540.65862057
entropy T*S EENTRO = -0.00168888
eigenvalues EBANDS = -2642.59758119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08607396 eV
energy without entropy = -411.08438508 energy(sigma->0) = -411.08551100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5841
total energy-change (2. order) :-0.2701706E-03 (-0.3775489E-06)
number of electron 674.0000008 magnetization -0.0040561
augmentation part 200.1211401 magnetization -0.0020131
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.238063 electrons x Angstroem
Tr[quadrupol] -14390.897808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001658 eV
added-field ion interaction 11.922536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10286E-02 rms(broyden)= 0.10279E-02
rms(prec ) = 0.14524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
10.3899 6.1252 2.9220 2.1501 2.1501 2.3891 1.5660 1.5660 1.2028 1.2028
1.0928 1.0601 0.7791 0.7791 0.7584 0.7584 0.7864 0.7864 0.7156 0.7156
0.6063 0.0849 0.4271 0.3765 0.3765 0.3895 0.1674 0.1691 0.1725 0.1775
0.1918 0.3577 0.2393 0.2430 0.2473 0.2614 0.2614 0.3236 0.3129 0.2772
0.3026 0.2977 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.57317044
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404122.11874298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64819289
PAW double counting = 61161.99714553 -59540.66143697
entropy T*S EENTRO = -0.00168598
eigenvalues EBANDS = -2631.49557433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08634413 eV
energy without entropy = -411.08465816 energy(sigma->0) = -411.08578214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3647
total energy-change (2. order) :-0.7440218E-04 (-0.1261386E-06)
number of electron 674.0000008 magnetization -0.0039755
augmentation part 200.1210021 magnetization -0.0027284
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.237293 electrons x Angstroem
Tr[quadrupol] -14390.650512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001647 eV
added-field ion interaction 6.927976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38599E-03 rms(broyden)= 0.38413E-03
rms(prec ) = 0.48679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0917
10.3755 6.1974 3.5631 2.5078 2.0790 2.0790 1.7030 1.5206 1.5206 0.8144
0.8144 1.0651 1.0651 1.0536 0.7583 0.7583 0.8498 0.8276 0.7216 0.7216
0.0779 0.6018 0.5089 0.1669 0.1684 0.1736 0.1776 0.1918 0.4134 0.4003
0.3770 0.3770 0.3527 0.2386 0.2426 0.2467 0.2615 0.2615 0.3236 0.2772
0.3124 0.3027 0.2979 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57862160
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404122.22147929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64832847
PAW double counting = 61162.04721296 -59540.71168092
entropy T*S EENTRO = -0.00168896
eigenvalues EBANDS = -2626.39831966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08641854 eV
energy without entropy = -411.08472958 energy(sigma->0) = -411.08585555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4663
total energy-change (2. order) :-0.1246636E-03 (-0.1877198E-06)
number of electron 674.0000008 magnetization -0.0044210
augmentation part 200.1209202 magnetization -0.0031214
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.235772 electrons x Angstroem
Tr[quadrupol] -14390.557360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001626 eV
added-field ion interaction 4.773220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87806E-03 rms(broyden)= 0.87725E-03
rms(prec ) = 0.12770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
8.9161 3.8969 3.8969 2.5519 2.5519 1.5204 1.5204 1.3917 1.1945 1.0300
0.7094 0.7094 0.9358 0.8644 0.8644 0.7642 0.7642 0.7481 0.0670 0.5519
0.5082 0.3750 0.3750 0.4052 0.1780 0.1780 0.1673 0.1694 0.3728 0.2345
0.2394 0.2483 0.2597 0.2719 0.2821 0.3294 0.3241 0.3201 0.2975 0.3056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.42388598
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404122.45765147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64850762
PAW double counting = 61162.02395455 -59540.68873898
entropy T*S EENTRO = -0.00168979
eigenvalues EBANDS = -2624.00739839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08654320 eV
energy without entropy = -411.08485341 energy(sigma->0) = -411.08597994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2953
total energy-change (2. order) :-0.3229425E-04 (-0.4843677E-07)
number of electron 674.0000008 magnetization -0.0063645
augmentation part 200.1209361 magnetization -0.0050076
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.235330 electrons x Angstroem
Tr[quadrupol] -14390.527816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001620 eV
added-field ion interaction 4.062116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68486E-03 rms(broyden)= 0.68393E-03
rms(prec ) = 0.99916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0326
9.1657 4.1033 3.0014 3.0014 2.7908 1.6554 1.6554 1.3870 1.1804 1.0305
0.9901 0.8664 0.8664 0.7168 0.7168 0.7650 0.7650 0.7328 0.5656 0.5433
0.0754 0.4533 0.4106 0.3717 0.3717 0.1780 0.1780 0.1673 0.1694 0.3721
0.3218 0.3218 0.3258 0.2306 0.2399 0.2484 0.3029 0.2588 0.2736 0.2736
0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.71278857
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404122.53946662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64850022
PAW double counting = 61161.98304195 -59540.64774921
entropy T*S EENTRO = -0.00169108
eigenvalues EBANDS = -2623.21458660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08657549 eV
energy without entropy = -411.08488442 energy(sigma->0) = -411.08601180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3746
total energy-change (2. order) :-0.4430613E-04 (-0.8597865E-07)
number of electron 674.0000008 magnetization -0.0062805
augmentation part 200.1209737 magnetization -0.0044397
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.234554 electrons x Angstroem
Tr[quadrupol] -14390.536465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001610 eV
added-field ion interaction 4.048731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63290E-03 rms(broyden)= 0.63190E-03
rms(prec ) = 0.89854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
9.2268 4.1004 3.2091 3.2091 2.6083 1.7251 1.7251 1.3779 1.1910 0.9695
0.9695 1.0319 1.0319 0.7041 0.7041 0.7833 0.7778 0.6582 0.6582 0.0758
0.5012 0.5012 0.4079 0.3696 0.3696 0.1769 0.1769 0.1689 0.1677 0.3737
0.3302 0.3302 0.3296 0.2275 0.2374 0.2475 0.2526 0.3026 0.2944 0.2783
0.2783 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69941413
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404122.66049133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64859958
PAW double counting = 61161.95315237 -59540.61790382
entropy T*S EENTRO = -0.00168767
eigenvalues EBANDS = -2623.08029032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08661980 eV
energy without entropy = -411.08493213 energy(sigma->0) = -411.08605724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2671
total energy-change (2. order) :-0.1105695E-04 (-0.2278007E-07)
number of electron 674.0000008 magnetization -0.0040670
augmentation part 200.1209989 magnetization -0.0022280
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.234239 electrons x Angstroem
Tr[quadrupol] -14390.540924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001605 eV
added-field ion interaction 4.043296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45166E-03 rms(broyden)= 0.45024E-03
rms(prec ) = 0.60978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
9.0860 4.0442 3.7505 3.7505 2.5800 1.6976 1.6976 1.4822 1.2284 1.0879
1.0384 0.9582 0.9582 0.8594 0.6879 0.6879 0.7485 0.6689 0.6689 0.5360
0.5360 0.0758 0.3920 0.3920 0.4088 0.4088 0.3628 0.1768 0.1768 0.1677
0.1689 0.1954 0.3142 0.3142 0.3261 0.2276 0.3029 0.2921 0.2761 0.2744
0.2468 0.2495 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69398305
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404122.71608311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64865486
PAW double counting = 61161.94711550 -59540.61178905
entropy T*S EENTRO = -0.00168829
eigenvalues EBANDS = -2623.01941108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08663086 eV
energy without entropy = -411.08494256 energy(sigma->0) = -411.08606809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2483
total energy-change (2. order) :-0.7460854E-05 (-0.1598426E-07)
number of electron 674.0000008 magnetization -0.0040670
augmentation part 200.1209989 magnetization -0.0022280
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.233966 electrons x Angstroem
Tr[quadrupol] -14390.544631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction 4.038575 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68926621
Ewald energy TEWEN = 354300.02195395
-Hartree energ DENC = -404122.76670825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64874454
PAW double counting = 61161.95963935 -59540.62418661
entropy T*S EENTRO = -0.00168709
eigenvalues EBANDS = -2622.96429373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08663832 eV
energy without entropy = -411.08495123 energy(sigma->0) = -411.08607596
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0461 2 -74.0364 3 -74.0475 4 -74.0388 5 -74.0386
6 -74.0312 7 -74.0408 8 -74.0382 9 -74.0448 10 -74.0449
11 -74.0484 12 -74.0436 13 -74.0419 14 -74.0423 15 -74.0417
16 -74.0393 17 -74.5665 18 -74.5574 19 -74.5554 20 -74.5456
21 -74.5524 22 -74.5474 23 -74.5450 24 -74.5623 25 -74.5536
26 -74.5498 27 -74.5442 28 -74.5509 29 -74.5731 30 -74.5687
31 -74.5504 32 -74.5664 33 -74.5392 34 -74.5130 35 -74.5707
36 -74.5462 37 -74.5368 38 -74.5407 39 -74.5449 40 -74.5467
41 -74.5339 42 -74.5302 43 -74.5271 44 -74.5371 45 -74.5220
46 -74.5450 47 -74.5726 48 -74.5339 49 -74.0222 50 -74.0108
51 -74.0430 52 -74.0321 53 -74.0386 54 -74.0122 55 -74.0015
56 -74.0336 57 -74.0185 58 -74.0083 59 -74.0151 60 -74.0450
61 -74.0341 62 -74.0212 63 -74.0254 64 -74.0319 65 -37.8927
66 -39.4444 67 -39.6009 68 -40.3266 69 -76.6555 70 -76.5477
71 -75.8170 72 -75.6871 73 -94.6468
E-fermi : -0.3693 XC(G=0): -5.1490 alpha+bet : -5.3778
Fermi energy: -0.3693013901
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.6418 1.00000
2 -21.1009 1.00000
3 -19.5796 1.00000
4 -19.0481 1.00000
5 -11.6518 1.00000
6 -9.9906 1.00000
7 -8.8144 1.00000
8 -8.6173 1.00000
9 -8.4611 1.00000
10 -8.1540 1.00000
11 -8.1527 1.00000
12 -8.1511 1.00000
13 -8.1477 1.00000
14 -8.1454 1.00000
15 -8.1428 1.00000
16 -7.5082 1.00000
17 -7.4635 1.00000
18 -7.2222 1.00000
19 -7.2195 1.00000
20 -7.2180 1.00000
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22 -7.0768 1.00000
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24 -7.0670 1.00000
25 -7.0639 1.00000
26 -7.0571 1.00000
27 -7.0547 1.00000
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30 -6.7196 1.00000
31 -6.6191 1.00000
32 -6.6147 1.00000
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34 -6.4641 1.00000
35 -6.3127 1.00000
36 -6.3118 1.00000
37 -6.3099 1.00000
38 -6.3091 1.00000
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280 -1.5923 1.00000
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282 -1.5841 1.00000
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285 -1.5635 1.00000
286 -1.4445 1.00000
287 -1.4380 1.00000
288 -1.4337 1.00000
289 -1.4309 1.00000
290 -1.4256 1.00000
291 -1.4233 1.00000
292 -1.4019 1.00000
293 -1.3250 1.00000
294 -1.3202 1.00000
295 -1.3117 1.00000
296 -1.2501 1.00000
297 -1.1841 1.00000
298 -1.1322 1.00000
299 -1.1233 1.00000
300 -1.0930 1.00000
301 -0.9148 1.00000
302 -0.9138 1.00000
303 -0.9096 1.00000
304 -0.9060 1.00000
305 -0.9047 1.00000
306 -0.8997 1.00000
307 -0.8460 1.00000
308 -0.8446 1.00000
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| |
| 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) -37.83630
E6 (eV) : -20.0167
E8 (eV) : -17.8196
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389985.39072388966.22960************ -506.07471 -141.52415 122.46978
Hartree400088.41031399316.62630************ -329.04765 -100.55524 121.17079
E(xc) -2989.40130 -2990.51564 -3008.19891 -0.77520 -0.16085 -0.06368
Local ************************807759.86044 824.64604 241.43697 -245.48946
n-local 307.69999 310.59670 247.96999 1.55288 0.97641 0.25110
augment 3336.08591 3336.63325 3449.33312 0.19151 -1.03224 -0.16529
Kinetic 9857.44595 9854.05812 10161.24938 10.34365 -0.36282 0.56429
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79322 -39.71695 -26.82626 0.03019 0.00999 -0.02126
-------------------------------------------------------------------------------------
Total -67.35032 -66.80088 3.13766 0.86671 -1.21192 -1.28373
in kB -34.89131 -34.60667 1.62549 0.44901 -0.62784 -0.66505
external pressure = -22.62 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.145E+00 -.394E+00 0.288E+04 0.144E+00 0.406E+00 -.288E+04 -.185E-02 -.249E-02 -.110E+01 -.113E-02 0.843E-03 -.605E-02
-.171E+00 -.381E+00 0.288E+04 0.157E+00 0.391E+00 -.288E+04 0.128E-01 -.773E-02 -.107E+01 0.533E-03 -.819E-03 -.613E-02
-.420E+00 -.833E+00 0.288E+04 0.425E+00 0.816E+00 -.288E+04 0.834E-03 0.258E-01 -.110E+01 0.894E-03 0.123E-03 -.626E-02
-.565E+00 -.475E+00 0.288E+04 0.580E+00 0.506E+00 -.288E+04 -.256E-02 -.229E-01 -.111E+01 0.163E-02 -.906E-03 -.741E-02
-.155E+00 0.232E+00 0.288E+04 0.147E+00 -.267E+00 -.288E+04 0.737E-02 0.325E-01 -.109E+01 -.318E-03 0.874E-03 -.710E-02
-.725E+00 0.120E-01 0.288E+04 0.710E+00 -.433E-02 -.287E+04 0.189E-01 0.160E-02 -.118E+01 0.837E-04 0.386E-03 -.813E-02
-.481E+00 0.693E-01 0.288E+04 0.502E+00 -.801E-01 -.288E+04 -.185E-01 0.142E-01 -.114E+01 -.698E-03 0.150E-02 -.686E-02
-.288E+00 0.156E+00 0.288E+04 0.263E+00 -.149E+00 -.288E+04 0.221E-01 0.434E-03 -.112E+01 0.112E-02 -.786E-03 -.737E-02
0.116E+00 -.474E+00 0.288E+04 -.976E-01 0.510E+00 -.287E+04 -.194E-01 -.207E-01 -.111E+01 -.377E-03 -.324E-03 -.742E-02
0.101E+01 0.109E+00 0.288E+04 -.101E+01 -.102E+00 -.288E+04 -.154E-01 -.567E-02 -.111E+01 -.826E-03 -.109E-03 -.655E-02
0.633E+00 -.476E-01 0.288E+04 -.642E+00 0.555E-01 -.288E+04 -.460E-02 -.655E-02 -.111E+01 -.179E-02 -.106E-03 -.627E-02
-.451E+00 -.113E+00 0.288E+04 0.442E+00 0.130E+00 -.288E+04 0.227E-01 -.221E-01 -.111E+01 0.106E-02 -.774E-03 -.683E-02
0.215E+00 0.286E+00 0.288E+04 -.188E+00 -.300E+00 -.288E+04 -.243E-01 0.167E-01 -.115E+01 -.127E-02 0.581E-03 -.713E-02
0.210E+00 0.367E+00 0.288E+04 -.204E+00 -.366E+00 -.288E+04 -.145E-02 0.164E-02 -.111E+01 0.256E-03 0.322E-03 -.638E-02
0.777E+00 0.689E+00 0.288E+04 -.753E+00 -.676E+00 -.288E+04 -.299E-01 -.134E-01 -.109E+01 0.619E-04 -.634E-03 -.646E-02
0.450E+00 0.970E+00 0.288E+04 -.470E+00 -.969E+00 -.288E+04 0.195E-01 -.880E-02 -.109E+01 0.763E-03 -.183E-03 -.675E-02
0.201E+01 -.167E+01 0.106E+04 -.201E+01 0.167E+01 -.106E+04 -.291E-01 -.455E-03 -.341E+00 -.171E-02 0.262E-03 -.178E-01
-.174E+01 -.156E+00 0.107E+04 0.176E+01 0.175E+00 -.107E+04 -.174E-01 -.245E-01 -.331E+00 -.711E-03 0.239E-02 -.184E-01
-.211E+01 -.296E+01 0.106E+04 0.209E+01 0.297E+01 -.106E+04 0.223E-01 0.155E-02 -.335E+00 0.752E-03 0.696E-04 -.188E-01
0.290E+01 0.166E+01 0.106E+04 -.288E+01 -.165E+01 -.106E+04 0.964E-03 -.246E-01 -.273E+00 0.324E-04 0.929E-03 -.179E-01
0.805E+00 0.120E+01 0.106E+04 -.833E+00 -.118E+01 -.106E+04 0.938E-02 -.318E-01 -.314E+00 -.273E-03 -.108E-02 -.185E-01
0.218E+01 0.385E+01 0.106E+04 -.217E+01 -.384E+01 -.106E+04 -.366E-03 -.169E-01 -.284E+00 0.145E-02 -.398E-03 -.185E-01
-.812E+00 -.117E+01 0.106E+04 0.825E+00 0.122E+01 -.106E+04 0.102E-01 -.409E-01 -.333E+00 0.245E-02 -.150E-02 -.192E-01
-.810E+00 0.154E+01 0.106E+04 0.893E+00 -.149E+01 -.106E+04 -.366E-01 -.326E-01 -.380E+00 0.902E-03 0.991E-03 -.188E-01
-.219E+01 -.962E+00 0.107E+04 0.216E+01 0.102E+01 -.107E+04 0.124E-01 -.350E-01 -.325E+00 -.928E-05 0.106E-02 -.189E-01
-.155E+01 -.399E+01 0.107E+04 0.156E+01 0.397E+01 -.107E+04 -.528E-02 -.287E-03 -.289E+00 0.175E-02 -.140E-02 -.191E-01
0.113E+01 0.124E+01 0.107E+04 -.114E+01 -.125E+01 -.107E+04 0.683E-02 -.886E-02 -.262E+00 0.689E-03 -.358E-03 -.185E-01
0.166E+01 -.281E+01 0.107E+04 -.165E+01 0.279E+01 -.106E+04 0.146E-01 -.939E-02 -.254E+00 -.791E-03 -.127E-02 -.181E-01
-.273E+01 0.277E+01 0.107E+04 0.274E+01 -.276E+01 -.107E+04 0.627E-02 -.216E-01 -.348E+00 -.148E-02 0.159E-02 -.189E-01
0.793E+00 0.389E+00 0.106E+04 -.806E+00 -.390E+00 -.106E+04 0.614E-02 0.355E-02 -.336E+00 -.249E-02 -.552E-03 -.183E-01
0.129E+01 0.431E+01 0.107E+04 -.135E+01 -.429E+01 -.107E+04 0.178E-01 -.224E-01 -.346E+00 -.865E-03 0.182E-03 -.186E-01
-.803E+00 -.181E+01 0.106E+04 0.824E+00 0.175E+01 -.106E+04 -.994E-02 0.301E-01 -.354E+00 0.320E-03 -.917E-03 -.191E-01
0.816E+01 0.181E+02 -.755E+03 -.816E+01 -.180E+02 0.755E+03 0.180E-01 -.829E-01 0.299E+00 0.968E-04 -.214E-03 -.178E-01
0.156E+02 -.501E+01 -.755E+03 -.156E+02 0.501E+01 0.755E+03 -.578E-01 0.208E-01 0.279E+00 -.873E-03 -.290E-03 -.174E-01
0.115E+02 0.108E+02 -.775E+03 -.114E+02 -.107E+02 0.775E+03 -.105E+00 -.944E-01 0.356E+00 0.694E-03 0.111E-02 -.166E-01
0.371E+01 -.317E+01 -.768E+03 -.372E+01 0.313E+01 0.768E+03 -.753E-02 0.374E-01 0.511E+00 -.268E-03 0.124E-02 -.170E-01
0.221E+01 0.137E+02 -.772E+03 -.215E+01 -.137E+02 0.771E+03 -.466E-01 -.304E-01 0.504E+00 -.115E-02 -.826E-03 -.175E-01
-.278E+01 -.564E+01 -.778E+03 0.276E+01 0.564E+01 0.778E+03 0.931E-02 0.697E-02 0.514E+00 0.301E-03 -.336E-03 -.181E-01
0.293E+01 0.680E+01 -.776E+03 -.293E+01 -.683E+01 0.775E+03 0.996E-02 0.166E-01 0.488E+00 0.145E-02 -.752E-03 -.177E-01
0.734E+01 -.728E+01 -.771E+03 -.731E+01 0.730E+01 0.770E+03 -.287E-01 -.663E-02 0.538E+00 -.193E-02 -.897E-03 -.169E-01
-.153E+02 -.792E+01 -.757E+03 0.153E+02 0.788E+01 0.757E+03 0.594E-01 0.181E-01 0.472E+00 0.540E-03 0.109E-02 -.180E-01
-.958E+01 0.145E+02 -.746E+03 0.960E+01 -.145E+02 0.745E+03 -.452E-03 -.218E-01 0.622E+00 -.801E-03 0.713E-03 -.176E-01
-.407E+01 -.898E+01 -.741E+03 0.405E+01 0.894E+01 0.741E+03 0.370E-01 0.698E-02 0.258E+00 0.599E-03 -.523E-03 -.183E-01
-.928E+01 0.597E+01 -.770E+03 0.925E+01 -.599E+01 0.769E+03 0.239E-01 0.312E-01 0.539E+00 -.630E-05 0.194E-02 -.164E-01
-.733E+01 -.155E+02 -.766E+03 0.733E+01 0.155E+02 0.766E+03 0.207E-02 0.476E-01 0.490E+00 0.195E-02 -.876E-03 -.181E-01
-.201E+01 -.187E+01 -.776E+03 0.197E+01 0.187E+01 0.776E+03 0.344E-01 -.723E-02 0.539E+00 0.126E-02 0.110E-04 -.164E-01
0.269E+01 -.195E+02 -.765E+03 -.270E+01 0.194E+02 0.765E+03 0.299E-01 0.105E+00 0.414E+00 -.327E-03 -.128E-02 -.171E-01
-.331E+01 0.537E+01 -.775E+03 0.328E+01 -.533E+01 0.775E+03 0.110E-01 -.458E-01 0.493E+00 -.156E-02 -.103E-03 -.163E-01
0.344E+01 0.614E+02 -.243E+04 -.324E+01 -.618E+02 0.243E+04 -.194E+00 0.333E+00 0.142E+01 0.209E-03 -.422E-03 -.669E-02
0.239E+02 0.655E+02 -.259E+04 -.239E+02 -.656E+02 0.259E+04 -.694E-02 0.206E+00 0.105E+01 0.120E-03 -.636E-03 -.657E-02
0.773E+02 0.679E+02 -.250E+04 -.780E+02 -.690E+02 0.250E+04 0.615E+00 0.119E+01 0.262E+01 -.896E-03 -.507E-04 -.655E-02
-.139E+02 0.708E+02 -.258E+04 0.139E+02 -.709E+02 0.258E+04 -.192E-01 0.171E+00 0.913E+00 -.449E-03 -.463E-03 -.592E-02
0.197E+02 -.921E+02 -.246E+04 -.192E+02 0.932E+02 0.246E+04 -.480E+00 -.115E+01 0.191E+01 -.597E-03 -.158E-03 -.649E-02
0.126E+02 -.287E+02 -.261E+04 -.127E+02 0.288E+02 0.261E+04 0.788E-01 -.871E-01 0.942E+00 -.124E-02 -.169E-03 -.574E-02
0.569E+02 -.349E+02 -.257E+04 -.574E+02 0.352E+02 0.257E+04 0.390E+00 -.236E+00 0.120E+01 -.117E-02 0.171E-04 -.681E-02
0.805E+01 0.435E+01 -.263E+04 -.808E+01 -.435E+01 0.263E+04 0.387E-01 0.167E-01 0.978E+00 -.245E-03 -.617E-03 -.672E-02
0.138E+02 0.212E+02 -.263E+04 -.139E+02 -.213E+02 0.263E+04 0.763E-01 0.178E+00 0.105E+01 0.323E-03 0.492E-03 -.578E-02
0.379E+01 0.150E+02 -.261E+04 -.394E+01 -.150E+02 0.261E+04 0.161E+00 0.136E-01 0.110E+01 0.147E-03 0.866E-03 -.612E-02
-.246E+02 0.198E+02 -.262E+04 0.247E+02 -.199E+02 0.262E+04 -.451E-01 0.323E-01 0.104E+01 0.273E-04 0.594E-03 -.512E-02
-.795E+02 0.232E+02 -.253E+04 0.797E+02 -.232E+02 0.253E+04 -.238E+00 -.132E-01 0.109E+01 0.563E-03 0.507E-03 -.612E-02
-.142E+02 -.241E+02 -.263E+04 0.142E+02 0.241E+02 0.263E+04 0.241E-02 0.578E-01 0.984E+00 0.104E-02 -.348E-03 -.659E-02
-.518E+02 -.842E+02 -.250E+04 0.519E+02 0.840E+02 0.250E+04 -.142E+00 0.153E+00 -.162E+00 0.111E-02 -.177E-04 -.654E-02
-.669E+01 -.558E+02 -.261E+04 0.679E+01 0.558E+02 0.261E+04 -.109E+00 -.637E-01 0.981E+00 0.456E-03 0.153E-03 -.560E-02
-.334E+02 -.302E+02 -.261E+04 0.334E+02 0.302E+02 0.261E+04 0.187E-01 -.793E-02 0.982E+00 0.689E-03 0.252E-03 -.688E-02
-.116E+02 0.455E+02 -.275E+03 0.122E+02 -.446E+02 0.276E+03 -.222E-01 0.396E+00 0.162E+00 0.408E-04 -.645E-04 0.302E-03
-.433E+02 -.520E+02 -.252E+03 0.458E+02 0.543E+02 0.249E+03 -.216E+01 -.281E+01 0.420E+01 0.934E-04 0.355E-04 0.259E-03
-.331E+02 0.365E+02 -.309E+03 0.400E+02 -.395E+02 0.311E+03 -.692E+01 0.297E+01 -.251E+01 0.274E-04 -.715E-04 0.337E-03
0.149E+02 -.953E+02 -.327E+03 -.144E+02 0.104E+03 0.329E+03 -.852E+00 -.809E+01 -.242E+01 -.794E-04 0.139E-03 0.395E-03
-.661E+02 -.914E+02 -.160E+04 0.468E+02 0.860E+02 0.160E+04 0.195E+02 0.571E+01 0.104E+01 0.568E-03 0.147E-04 0.177E-02
0.187E+03 0.137E+02 -.182E+04 -.222E+03 -.369E+02 0.181E+04 0.347E+02 0.227E+02 0.136E+02 -.558E-03 -.682E-04 0.199E-02
-.274E+03 0.168E+03 -.163E+04 0.301E+03 -.182E+03 0.163E+04 -.291E+02 0.126E+02 0.347E+01 0.640E-03 -.423E-03 0.283E-02
0.240E+03 -.955E+02 -.170E+04 -.270E+03 0.110E+03 0.171E+04 0.310E+02 -.168E+02 0.892E+00 -.478E-03 0.217E-03 0.336E-02
-.542E+02 0.529E+02 -.178E+04 0.569E+02 -.500E+02 0.180E+04 -.162E+01 -.683E+00 -.191E+02 0.465E-03 -.180E-03 0.326E-02
-----------------------------------------------------------------------------------------------
-.447E+02 -.165E+02 -.108E+01 0.512E-12 -.448E-12 0.318E-11 0.447E+02 0.165E+02 0.184E+01 0.772E-03 -.405E-03 -.770E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00831 6.36687 0.03864 -0.004102 0.010353 -0.110747
9.62214 8.76702 0.03687 -0.000538 0.000796 -0.119292
8.23638 6.36631 0.03965 0.006927 0.009134 -0.100721
6.85007 8.76746 0.03916 0.014177 0.007593 -0.132660
12.39403 3.96582 0.03942 -0.001468 -0.001844 -0.105791
11.00778 1.56560 0.03962 0.004317 0.009686 -0.124231
9.62252 3.96608 0.03914 0.002333 0.004858 -0.130345
2.69218 1.56601 0.03870 -0.001317 0.006354 -0.117205
15.16591 8.76694 0.04176 -0.001669 0.014610 -0.125486
13.78053 6.36699 0.04089 -0.020053 0.001655 -0.133801
12.39435 8.76703 0.03950 -0.015497 0.001295 -0.120843
5.46369 6.36715 0.04125 0.014506 -0.005163 -0.131505
8.23672 1.56518 0.03964 0.001596 0.003607 -0.124997
6.85057 3.96619 0.03974 0.004323 0.002824 -0.100871
5.46529 1.56618 0.03965 -0.005262 -0.000846 -0.102638
4.07858 3.96671 0.03984 0.000441 -0.007568 -0.120163
12.39509 7.16548 2.31864 -0.029241 -0.005440 0.046764
11.00856 4.76590 2.31817 0.003584 -0.003480 0.042564
9.62219 7.16602 2.31948 0.003111 0.013160 0.076668
13.78187 4.76663 2.32078 0.022149 -0.017662 0.075371
11.00786 9.56678 2.31828 -0.018569 -0.013097 0.059299
4.07905 2.36773 2.32055 0.016378 0.000771 0.075674
8.23642 9.56712 2.31754 0.025157 -0.000074 0.014930
12.39587 2.36723 2.32133 0.047469 0.015577 0.088195
8.23519 4.76612 2.31950 -0.019269 0.020322 0.067126
6.84914 7.16534 2.31924 0.006742 -0.014694 0.091811
5.46329 4.76663 2.32176 -0.005082 -0.011715 0.097629
15.16557 7.16402 2.31916 0.017482 -0.038024 0.096789
9.62218 2.36589 2.31833 0.008425 -0.008293 0.045539
13.78022 9.56598 2.31845 -0.009125 0.002560 0.072935
6.84939 2.36681 2.32045 -0.042985 0.000248 0.063090
16.55150 9.56471 2.31928 0.010652 -0.038380 0.100261
5.46378 3.16210 4.58117 0.024674 0.006006 0.052360
4.08094 5.55906 4.58011 -0.022272 0.013166 -0.034398
2.69979 3.16285 4.58037 0.008260 -0.014551 0.104561
12.39207 5.55752 4.56603 -0.015265 -0.000499 0.089387
6.85398 0.76153 4.56788 0.010288 0.003481 0.112701
11.00795 7.95921 4.56898 -0.005613 0.003401 0.073867
4.07784 0.75803 4.56837 0.008004 -0.009403 0.060004
13.77996 7.96180 4.56430 0.003119 0.019641 0.100872
9.62103 5.55583 4.57089 0.007127 -0.016728 0.108938
8.23837 3.15970 4.56490 0.019273 -0.019114 0.116177
6.84983 5.56009 4.58001 0.022791 -0.033955 0.041778
11.00765 3.15759 4.56807 -0.010579 0.017109 0.120028
8.23522 7.96107 4.56840 0.005002 0.022470 0.049252
1.30404 0.76051 4.56524 0.001771 -0.002471 0.089910
5.46342 7.95691 4.57452 0.018453 -0.007066 0.109745
9.62228 0.76225 4.56914 -0.018543 -0.003607 0.122664
6.87151 3.93821 6.87247 -0.001503 -0.044617 0.019917
5.46525 1.53655 6.86598 -0.010518 0.043881 0.012954
4.06707 3.94140 6.88533 -0.018618 0.082548 -0.171536
8.23858 1.55004 6.88746 0.006670 0.044986 0.162102
5.46882 6.37056 6.87216 0.038019 -0.018111 -0.265489
15.15948 8.76199 6.86942 0.008385 -0.017382 0.014820
13.75896 6.36258 6.85766 -0.006093 0.019698 -0.124909
12.39047 8.75279 6.87179 0.003643 0.014924 -0.033731
2.68758 1.54024 6.86705 0.009769 0.018069 0.016855
12.38313 3.95029 6.86959 0.007165 0.010873 0.004150
11.00864 1.55022 6.87446 -0.005972 0.001419 -0.043778
9.62660 3.94860 6.88827 -0.046926 -0.013989 0.135690
9.62219 8.74872 6.87296 -0.000659 -0.002780 -0.021927
8.25024 6.35695 6.87925 -0.030881 -0.053211 0.154884
6.85624 8.75761 6.86973 -0.001857 -0.007314 0.000076
11.00577 6.35218 6.87581 -0.007598 -0.005377 -0.039350
8.17390 3.32898 9.29186 0.566110 1.317101 0.392486
8.02579 5.44716 8.98481 0.319682 -0.489902 1.284840
5.54764 4.73760 9.43429 -0.040184 -0.087924 0.158363
4.78941 6.02029 9.39660 -0.368400 0.588606 0.203687
7.56712 4.90428 9.76510 0.218358 0.316031 -5.308460
4.67902 5.09665 9.12730 0.104345 -0.452842 -0.089324
8.94998 3.63781 10.94596 -2.126484 -1.384950 0.173597
6.18491 5.02086 11.27139 0.263058 -2.079117 2.463254
7.61014 4.39778 11.36826 1.028415 2.262376 0.369631
-----------------------------------------------------------------------------------
total drift: 0.000045 -0.000106 -0.001782
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -448.9229384973 eV
energy without entropy= -448.9212514117 energy(sigma->0) = -448.92237614
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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 0.216 7.202 7.794
2 0.376 0.215 7.203 7.794
3 0.376 0.216 7.202 7.794
4 0.376 0.216 7.203 7.795
5 0.376 0.216 7.203 7.795
6 0.376 0.215 7.205 7.796
7 0.376 0.216 7.203 7.795
8 0.375 0.216 7.203 7.794
9 0.376 0.216 7.203 7.796
10 0.376 0.216 7.203 7.795
11 0.376 0.216 7.202 7.794
12 0.376 0.216 7.203 7.795
13 0.376 0.216 7.203 7.795
14 0.376 0.216 7.203 7.794
15 0.376 0.216 7.203 7.794
16 0.376 0.216 7.203 7.795
17 0.367 0.276 7.197 7.841
18 0.367 0.276 7.198 7.841
19 0.367 0.275 7.198 7.840
20 0.366 0.276 7.199 7.841
21 0.366 0.276 7.198 7.840
22 0.366 0.275 7.199 7.840
23 0.366 0.276 7.199 7.841
24 0.367 0.276 7.197 7.839
25 0.366 0.276 7.198 7.840
26 0.366 0.275 7.199 7.841
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.199 7.842
29 0.367 0.276 7.196 7.840
30 0.367 0.276 7.197 7.840
31 0.366 0.276 7.199 7.841
32 0.367 0.276 7.197 7.840
33 0.365 0.273 7.196 7.834
34 0.365 0.272 7.201 7.838
35 0.366 0.275 7.192 7.832
36 0.366 0.274 7.197 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.273 7.198 7.835
39 0.366 0.273 7.197 7.836
40 0.366 0.274 7.197 7.837
41 0.365 0.273 7.198 7.836
42 0.366 0.273 7.199 7.837
43 0.365 0.273 7.198 7.837
44 0.366 0.274 7.198 7.837
45 0.366 0.272 7.201 7.839
46 0.366 0.274 7.197 7.837
47 0.366 0.275 7.192 7.833
48 0.366 0.273 7.198 7.838
49 0.369 0.214 7.217 7.799
50 0.375 0.214 7.205 7.794
51 0.356 0.210 7.210 7.776
52 0.372 0.216 7.201 7.788
53 0.363 0.214 7.216 7.793
54 0.375 0.214 7.204 7.793
55 0.374 0.212 7.212 7.798
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.213 7.205 7.792
59 0.375 0.214 7.203 7.791
60 0.372 0.216 7.202 7.790
61 0.376 0.215 7.201 7.792
62 0.382 0.222 7.209 7.813
63 0.375 0.215 7.202 7.792
64 0.376 0.215 7.201 7.792
65 0.618 0.095 0.032 0.745
66 1.039 0.574 0.284 1.898
67 1.147 0.664 0.355 2.166
68 1.183 0.650 0.365 2.197
69 0.152 0.634 0.000 0.786
70 0.148 0.639 0.000 0.787
71 0.158 0.610 0.000 0.768
72 0.157 0.617 0.000 0.774
73 0.530 0.636 0.099 1.265
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tot 28.83 20.79 462.00 511.62
magnetization (x)
# of ion s p d tot
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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
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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): 6578.522
User time (sec): 5156.234
System time (sec): 1422.288
Elapsed time (sec): 6589.820
Maximum memory used (kb): 216100.
Average memory used (kb): N/A
Minor page faults: 458182
Major page faults: 7
Voluntary context switches: 3636