iterations/neb0_image02_iter55_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 2024.09.22 17:52:29
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 2 2.77 3 2.77 8 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 16 2.77 10 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.162 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.82
9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 4 2.77 10 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.78 3 2.78 14 2.78 26 2.79 28 2.79
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.78 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.78 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 21 2.77 36 2.77 38 2.77 28 2.77 18 2.77 30 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 44 2.77 29 2.77 19 2.77
24 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.77
25 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 28 2.77 18 2.77 22 2.77 17 2.77 27 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 23 2.77 19 2.77 17 2.77 38 2.77 22 2.77 37 2.77 31 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.76 21 2.77 24 2.77 20 2.77
23 2.77 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.080- 45 2.74 24 2.77 21 2.77 19 2.77 22 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.77 46 2.77 35 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.80
25 0.495 0.496 0.079- 43 2.74 41 2.77 42 2.77 29 2.77 31 2.77 18 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 27 2.77 28 2.77 19 2.77 25 2.78
23 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 25 2.77 26 2.77 20 2.77 28 2.78
16 2.79 33 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 40 2.77 30 2.77 26 2.77 27 2.78
32 2.78 9 2.79 10 2.79 12 2.79
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 25 2.77 30 2.77 18 2.77 31 2.77 48 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 29 2.77 37 2.77 17 2.77 48 2.77 28 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 33 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 30 2.78 24 2.78 46 2.78 23 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.72 22 2.76 37 2.77 35 2.77 34 2.77 42 2.77 31 2.77 43 2.78
39 2.78 27 2.79 51 2.81 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78
43 2.78 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 22 2.76 44 2.77 34 2.77 39 2.77 46 2.77 24 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 44 2.77 34 2.77 35 2.77 38 2.77
55 2.78 40 2.79 64 2.81 58 2.81
37 0.578 0.079 0.158- 39 2.77 40 2.77 38 2.77 33 2.77 42 2.77 30 2.77 21 2.77 31 2.77
48 2.78 52 2.79 56 2.80 50 2.81
38 0.578 0.829 0.158- 37 2.77 21 2.77 17 2.77 41 2.77 19 2.77 40 2.77 39 2.77 45 2.77
36 2.77 64 2.81 61 2.81 56 2.81
39 0.328 0.080 0.158- 45 2.76 22 2.76 37 2.77 35 2.77 46 2.77 38 2.77 21 2.77 23 2.78
33 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 37 2.77 17 2.77 48 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.79 54 2.81 56 2.82
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78
60 2.78 44 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 37 2.77 49 2.77 44 2.77 33 2.77
41 2.78 43 2.79 60 2.79 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.78 53 2.78 45 2.78 47 2.78
34 2.78 49 2.79 42 2.79 62 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 60 2.76 48 2.76 29 2.76 35 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.77 35 2.77 39 2.77 24 2.77 48 2.77 32 2.78
23 2.78 63 2.80 57 2.80 59 2.80
47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.77 28 2.77 26 2.77 45 2.77 40 2.77
43 2.78 34 2.79 63 2.82 54 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77
37 2.78 52 2.79 54 2.80 59 2.81
49 0.411 0.413 0.234- 33 2.72 66 2.75 42 2.77 43 2.79 50 2.79 52 2.79 51 2.79 53 2.80
60 2.82 62 2.84
50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81
33 2.81
51 0.158 0.414 0.237- 58 2.74 55 2.77 57 2.77 35 2.78 49 2.79 53 2.81 50 2.81 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.79 48 2.79 37 2.79 60 2.80
42 2.82
53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 55 2.79 49 2.80
62 2.80 51 2.81
54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.909 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.81
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.76 54 2.77 37 2.80 38 2.81
40 2.82
57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.77 59 2.77 51 2.77 58 2.77 46 2.80 35 2.81
39 2.81
58 0.912 0.412 0.237- 60 2.73 51 2.74 64 2.77 59 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.80 48 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.73 59 2.76 44 2.76 64 2.76 41 2.78 42 2.79 52 2.80 49 2.82
62 2.82
61 0.412 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.81
45 2.83
62 0.412 0.668 0.234- 66 2.38 61 2.73 64 2.74 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80
60 2.82 49 2.84
63 0.161 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.74 55 2.75 56 2.76 60 2.76 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.541 0.399 0.319- 69 0.98 66 1.54
66 0.447 0.553 0.306- 69 0.98 65 1.54 62 2.38 49 2.75
67 0.253 0.495 0.324- 70 0.97 68 1.54
68 0.106 0.624 0.322- 70 0.98 67 1.54 53 2.73
69 0.444 0.468 0.312- 66 0.98 65 0.98
70 0.155 0.522 0.323- 67 0.97 68 0.98
71 0.590 0.403 0.387-
72 0.330 0.533 0.404-
73 0.466 0.407 0.405-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661120960 0.663269680 0.000667140
0.411284180 0.913217690 0.000407580
0.411386050 0.663351800 0.000657840
0.161125630 0.913348760 0.000629840
0.911290800 0.413100390 0.000760630
0.911589500 0.162986440 0.000983990
0.661444810 0.413126940 0.000718240
0.161507920 0.163364960 0.000856600
0.911113510 0.913219490 0.000730380
0.910912870 0.663232590 0.000541070
0.661233650 0.913044480 0.000626930
0.161085800 0.663327220 0.000465490
0.661464950 0.162767790 0.000839840
0.411502960 0.412922820 0.000551280
0.411236770 0.163020720 0.000960120
0.161333150 0.412893070 0.000813760
0.744737910 0.746139070 0.079710090
0.745081220 0.496074150 0.079679390
0.495026230 0.746382400 0.079632120
0.994933310 0.496077940 0.079640240
0.495047790 0.996057000 0.079801310
0.245636690 0.246685180 0.080432330
0.245063130 0.996730970 0.079516260
0.995763750 0.246346900 0.079990770
0.495341920 0.495785140 0.079401330
0.244779380 0.746313290 0.079214750
0.245223200 0.495907040 0.079347060
0.994650390 0.746068120 0.079381110
0.745097060 0.245975440 0.079724880
0.744558320 0.996264050 0.079907070
0.494854470 0.246243270 0.079912590
0.994781620 0.996489480 0.079847640
0.328929990 0.329797850 0.158102940
0.078025440 0.579258530 0.156656760
0.079010020 0.329267350 0.158017200
0.828295110 0.578749170 0.157346740
0.578070050 0.079215350 0.157848430
0.578357520 0.829304270 0.157599270
0.328370650 0.079507150 0.157771910
0.828048350 0.830072390 0.157279260
0.579393800 0.578917650 0.157015900
0.579888840 0.328279310 0.156995780
0.328735890 0.580174750 0.156127230
0.830300120 0.327857430 0.157234290
0.327066870 0.831679020 0.156644450
0.078574880 0.079905100 0.157790320
0.077475700 0.831073530 0.156820300
0.828646300 0.079415100 0.157737360
0.410994210 0.412511490 0.234402850
0.411821720 0.160772370 0.237263710
0.158318060 0.413959620 0.236721980
0.662557950 0.161328610 0.236726490
0.160329890 0.666117480 0.233858940
0.911330170 0.912951930 0.237020230
0.909492400 0.664077530 0.235615070
0.661573150 0.912470080 0.237052510
0.161700530 0.162153650 0.237311710
0.911532030 0.412386630 0.237022250
0.912345700 0.161946050 0.237175640
0.665451910 0.411945360 0.235150610
0.411715870 0.913669340 0.236983030
0.412449020 0.667560950 0.234206010
0.161467820 0.913844710 0.236856530
0.662248340 0.662837150 0.236999750
0.540846260 0.398554730 0.318580820
0.447159750 0.553148010 0.306238260
0.253067520 0.495045480 0.324131860
0.106245140 0.623957350 0.322260390
0.444287270 0.467611150 0.311520280
0.155191410 0.521970140 0.323151970
0.589808000 0.403418350 0.386758930
0.330036050 0.533171490 0.404028420
0.465794540 0.406701530 0.405405360
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 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66112096 0.66326968 0.00066714
0.41128418 0.91321769 0.00040758
0.41138605 0.66335180 0.00065784
0.16112563 0.91334876 0.00062984
0.91129080 0.41310039 0.00076063
0.91158950 0.16298644 0.00098399
0.66144481 0.41312694 0.00071824
0.16150792 0.16336496 0.00085660
0.91111351 0.91321949 0.00073038
0.91091287 0.66323259 0.00054107
0.66123365 0.91304448 0.00062693
0.16108580 0.66332722 0.00046549
0.66146495 0.16276779 0.00083984
0.41150296 0.41292282 0.00055128
0.41123677 0.16302072 0.00096012
0.16133315 0.41289307 0.00081376
0.74473791 0.74613907 0.07971009
0.74508122 0.49607415 0.07967939
0.49502623 0.74638240 0.07963212
0.99493331 0.49607794 0.07964024
0.49504779 0.99605700 0.07980131
0.24563669 0.24668518 0.08043233
0.24506313 0.99673097 0.07951626
0.99576375 0.24634690 0.07999077
0.49534192 0.49578514 0.07940133
0.24477938 0.74631329 0.07921475
0.24522320 0.49590704 0.07934706
0.99465039 0.74606812 0.07938111
0.74509706 0.24597544 0.07972488
0.74455832 0.99626405 0.07990707
0.49485447 0.24624327 0.07991259
0.99478162 0.99648948 0.07984764
0.32892999 0.32979785 0.15810294
0.07802544 0.57925853 0.15665676
0.07901002 0.32926735 0.15801720
0.82829511 0.57874917 0.15734674
0.57807005 0.07921535 0.15784843
0.57835752 0.82930427 0.15759927
0.32837065 0.07950715 0.15777191
0.82804835 0.83007239 0.15727926
0.57939380 0.57891765 0.15701590
0.57988884 0.32827931 0.15699578
0.32873589 0.58017475 0.15612723
0.83030012 0.32785743 0.15723429
0.32706687 0.83167902 0.15664445
0.07857488 0.07990510 0.15779032
0.07747570 0.83107353 0.15682030
0.82864630 0.07941510 0.15773736
0.41099421 0.41251149 0.23440285
0.41182172 0.16077237 0.23726371
0.15831806 0.41395962 0.23672198
0.66255795 0.16132861 0.23672649
0.16032989 0.66611748 0.23385894
0.91133017 0.91295193 0.23702023
0.90949240 0.66407753 0.23561507
0.66157315 0.91247008 0.23705251
0.16170053 0.16215365 0.23731171
0.91153203 0.41238663 0.23702225
0.91234570 0.16194605 0.23717564
0.66545191 0.41194536 0.23515061
0.41171587 0.91366934 0.23698303
0.41244902 0.66756095 0.23420601
0.16146782 0.91384471 0.23685653
0.66224834 0.66283715 0.23699975
0.54084626 0.39855473 0.31858082
0.44715975 0.55314801 0.30623826
0.25306752 0.49504548 0.32413186
0.10624514 0.62395735 0.32226039
0.44428727 0.46761115 0.31152028
0.15519141 0.52197014 0.32315197
0.58980800 0.40341835 0.38675893
0.33003605 0.53317149 0.40402842
0.46579454 0.40670153 0.40540536
position of ions in cartesian coordinates (Angst):
11.00658339 6.36840808 0.01938203
9.62224232 8.76829304 0.01184118
8.23825283 6.36919656 0.01911184
6.84948626 8.76955151 0.01829837
12.39339041 3.96639850 0.02209814
11.01020804 1.56492026 0.02858728
9.62352026 3.96665342 0.02086660
2.69622743 1.56855464 0.02488630
15.16380973 8.76831032 0.02121930
13.77579553 6.36805196 0.01571939
12.39244674 8.76662996 0.01821383
5.46306291 6.36896055 0.01352361
8.23589028 1.56282089 0.02439938
6.85130862 3.96469355 0.01601601
5.46303776 1.56524940 0.02789380
4.07753622 3.96440791 0.02364169
12.39301836 7.16408156 2.31577033
11.01060238 4.76307409 2.31487842
9.62583901 7.16641790 2.31350511
13.78070834 4.76311048 2.31374102
11.01013655 9.56367770 2.31842049
4.09083605 2.36855677 2.33675315
8.24231792 9.57014885 2.31013910
12.40554397 2.36530877 2.32392476
8.24016580 4.76029915 2.30680011
6.85099428 7.16575434 2.30137951
5.46780050 4.76146957 2.30522343
15.16337955 7.16340033 2.30621267
9.62436845 2.36174218 2.31620002
13.77758243 9.56566570 2.32149308
6.85143877 2.36431376 2.32165344
16.55303262 9.56783017 2.31976649
5.47503136 3.16656611 4.59327166
4.07615054 5.56177195 4.55125665
2.70125302 3.16147250 4.59078071
12.39149118 5.55688131 4.57130223
6.84813070 0.76058908 4.58587754
11.00939782 7.96259527 4.57863884
4.08135618 0.76339081 4.58365444
13.78195293 7.96997040 4.56934177
9.63288139 5.55849898 4.56169053
8.24896890 3.15198580 4.56110600
6.86083106 5.57056907 4.53587252
11.02291486 3.14793510 4.56803529
8.23652800 7.98539652 4.55089901
1.31410166 0.76721174 4.58418930
5.46597933 7.97958288 4.55600788
9.62735165 0.76250699 4.58265068
6.84338797 3.96074415 6.80996804
5.45705942 1.54366179 6.89308293
4.05002059 3.97464843 6.87734436
8.24003024 1.54900255 6.87747539
5.47014988 6.39575134 6.79416615
15.16472862 8.76574133 6.88600924
13.76473080 6.37616468 6.84518596
12.39302658 8.76111483 6.88694706
2.69164804 1.55692420 6.89447744
12.39210821 3.95954530 6.88606793
11.01282461 1.55493092 6.89052428
9.66139655 3.95530843 6.83169227
9.62953212 8.77262957 6.88492849
8.27337108 6.40961087 6.80424937
6.85602936 8.77431339 6.88125336
11.01668483 6.36425513 6.88541425
8.20567598 3.82673781 9.25554106
8.02396310 5.31107084 8.89695993
5.54999367 4.75319728 9.41681216
4.63680516 5.99094931 9.36244144
7.51794695 4.48978555 9.05041535
4.61410658 5.01171538 9.38834399
8.77547109 3.87343604 11.23627957
6.61468561 5.11926555 11.73799990
7.41874649 3.90495961 11.77800332
--------------------------------------------------------------------------------------------------------
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 4638 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4223817E+04 (-0.2538530E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.692003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741993
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -403194.54089219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66862615
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00291336
eigenvalues EBANDS = 2466.23774782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.81745081 eV
energy without entropy = 4223.82036417 energy(sigma->0) = 4223.81842193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4328298E+04 (-0.3924871E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.692003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741993
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -403194.54089219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66862615
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00406615
eigenvalues EBANDS = -1862.06732583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.48064333 eV
energy without entropy = -104.48470948 energy(sigma->0) = -104.48199871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3226601E+03 (-0.3012959E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.692003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741993
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -403194.54089219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66862615
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01179803
eigenvalues EBANDS = -2184.73512788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.14071349 eV
energy without entropy = -427.15251152 energy(sigma->0) = -427.14464617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8464139E+01 (-0.8366505E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.692003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741993
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -403194.54089219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66862615
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01336574
eigenvalues EBANDS = -2193.20083503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.60485293 eV
energy without entropy = -435.61821867 energy(sigma->0) = -435.60930818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2926779E+00 (-0.2919072E+00)
number of electron 674.0000009 magnetization 69.8757934
augmentation part 188.3588900 magnetization 53.6007859
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.692003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99388E+01 rms(broyden)= 0.99384E+01
rms(prec ) = 0.10014E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741993
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -403194.54089219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66862615
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01344444
eigenvalues EBANDS = -2193.49359159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.89753079 eV
energy without entropy = -435.91097523 energy(sigma->0) = -435.90201227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4721693E+02 (-0.1112211E+02)
number of electron 674.0000009 magnetization 67.1516228
augmentation part 199.3161962 magnetization 50.3388781
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.801704 electrons x Angstroem
Tr[quadrupol] -14383.288214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018803 eV
added-field ion interaction 9.114036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72653E+01 rms(broyden)= 0.72647E+01
rms(prec ) = 0.77800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9033
0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.74750361
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402353.80060066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05860189
PAW double counting = 52064.18561751 -50356.15384172
entropy T*S EENTRO = 0.01435404
eigenvalues EBANDS = -2910.67777067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.68059724 eV
energy without entropy = -388.69495128 energy(sigma->0) = -388.68538192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.4026374E+03 (-0.4266648E+02)
number of electron 674.0000008 magnetization 65.6134556
augmentation part 181.7719502 magnetization 47.1958670
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.326214 electrons x Angstroem
Tr[quadrupol] -14390.880823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.170808 eV
added-field ion interaction -317.293063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14786E+02 rms(broyden)= 0.14786E+02
rms(prec ) = 0.19886E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
1.0609 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1035.18839946
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -403158.65039993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.05742198
PAW double counting = 55977.01891367 -54302.03734920
entropy T*S EENTRO = -0.01527725
eigenvalues EBANDS = -2139.82523985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.31799235 eV
energy without entropy = -791.30271510 energy(sigma->0) = -791.31289994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10047
total energy-change (2. order) : 0.2935284E+03 (-0.1143996E+02)
number of electron 674.0000009 magnetization 62.8000517
augmentation part 195.9568763 magnetization 50.6365786
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.436242 electrons x Angstroem
Tr[quadrupol] -14398.832778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.173636 eV
added-field ion interaction 107.652796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91189E+01 rms(broyden)= 0.91186E+01
rms(prec ) = 0.10275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
1.3943 0.3253 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1461.13143150
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402893.10338877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.04429684
PAW double counting = 57921.87400310 -56271.40168961
entropy T*S EENTRO = -0.01641703
eigenvalues EBANDS = -2513.26331995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.78954518 eV
energy without entropy = -497.77312815 energy(sigma->0) = -497.78407283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.7968931E+02 (-0.6606875E+01)
number of electron 674.0000009 magnetization 60.3414164
augmentation part 200.6532690 magnetization 49.0458768
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.255261 electrons x Angstroem
Tr[quadrupol] -14375.921289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001906 eV
added-field ion interaction -8.994697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57069E+01 rms(broyden)= 0.57068E+01
rms(prec ) = 0.75544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.6807 0.6469 0.3797 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.65566788
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402267.80199628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79858723
PAW double counting = 60666.06387314 -59045.28054852
entropy T*S EENTRO = -0.01617946
eigenvalues EBANDS = -2917.46518006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.10023731 eV
energy without entropy = -418.08405785 energy(sigma->0) = -418.09484416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) : 0.2054436E+02 (-0.4110666E+01)
number of electron 674.0000009 magnetization 58.5382648
augmentation part 199.7599478 magnetization 44.1268335
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.558872 electrons x Angstroem
Tr[quadrupol] -14404.390422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.191556 eV
added-field ion interaction -90.167569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43626E+01 rms(broyden)= 0.43621E+01
rms(prec ) = 0.63615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
1.8107 0.6028 0.6028 0.3496 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.29314627
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402973.44133926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13811076
PAW double counting = 61120.07863038 -59491.86685025
entropy T*S EENTRO = -0.02107969
eigenvalues EBANDS = -2118.68203118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.55587421 eV
energy without entropy = -397.53479452 energy(sigma->0) = -397.54884765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) : 0.6632986E+01 (-0.2554093E+01)
number of electron 674.0000009 magnetization 56.8515934
augmentation part 199.2705309 magnetization 40.6614714
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.899245 electrons x Angstroem
Tr[quadrupol] -14418.034651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023657 eV
added-field ion interaction -42.418870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46680E+01 rms(broyden)= 0.46678E+01
rms(prec ) = 0.58736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
2.1050 0.7077 0.4427 0.4427 0.1269 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.20974375
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -403224.09430130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.33299273
PAW double counting = 61567.40373213 -59940.44497452
entropy T*S EENTRO = -0.01075911
eigenvalues EBANDS = -1911.26486087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.92288842 eV
energy without entropy = -390.91212931 energy(sigma->0) = -390.91930205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9994
total energy-change (2. order) : 0.1612992E+02 (-0.7838828E+00)
number of electron 674.0000009 magnetization 55.8434829
augmentation part 200.3483814 magnetization 39.4519667
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.245552 electrons x Angstroem
Tr[quadrupol] -14410.816722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001764 eV
added-field ion interaction -11.583109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30564E+01 rms(broyden)= 0.30557E+01
rms(prec ) = 0.39004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.0771 0.5870 0.5870 0.4080 0.4080 0.1260 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.06739824
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -403041.68586307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70007324
PAW double counting = 62275.66941156 -60657.67080635
entropy T*S EENTRO = 0.00301267
eigenvalues EBANDS = -2098.82173608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.79297102 eV
energy without entropy = -374.79598369 energy(sigma->0) = -374.79397525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.2692804E+00 (-0.3532002E+00)
number of electron 674.0000009 magnetization 55.2083708
augmentation part 200.8012450 magnetization 39.3809504
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.038773 electrons x Angstroem
Tr[quadrupol] -14405.373683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 1.481934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24601E+01 rms(broyden)= 0.24600E+01
rms(prec ) = 0.31469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
2.0832 0.4808 0.4808 0.5389 0.4229 0.4229 0.1263 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13416131
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402908.26471659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41091303
PAW double counting = 62188.09051581 -60570.25621875
entropy T*S EENTRO = -0.00202284
eigenvalues EBANDS = -2242.58186130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.52369058 eV
energy without entropy = -374.52166773 energy(sigma->0) = -374.52301629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) : 0.1669618E+01 (-0.1358941E+00)
number of electron 674.0000009 magnetization 53.8279473
augmentation part 200.9266558 magnetization 37.9356864
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.103512 electrons x Angstroem
Tr[quadrupol] -14402.268315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction 4.574015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16375E+01 rms(broyden)= 0.16375E+01
rms(prec ) = 0.19923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6125
2.1113 0.6852 0.6852 0.5399 0.4627 0.4627 0.1262 0.2448 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.22597244
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402843.43465035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.07003408
PAW double counting = 62180.69759446 -60562.91218229
entropy T*S EENTRO = -0.01286563
eigenvalues EBANDS = -2307.43351371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.85407225 eV
energy without entropy = -372.84120661 energy(sigma->0) = -372.84978370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.3074573E+01 (-0.1421404E+00)
number of electron 674.0000009 magnetization 52.1084216
augmentation part 201.0517988 magnetization 36.5402970
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.241428 electrons x Angstroem
Tr[quadrupol] -14396.336125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001705 eV
added-field ion interaction 7.786910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11884E+01 rms(broyden)= 0.11883E+01
rms(prec ) = 0.12440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6237
2.1038 0.8789 0.8789 0.5415 0.5415 0.3578 0.3578 0.1262 0.2484 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.43747587
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402730.30745960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.78854618
PAW double counting = 62232.53449429 -60615.27470122
entropy T*S EENTRO = -0.00779675
eigenvalues EBANDS = -2423.04474241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.92864488 eV
energy without entropy = -375.92084813 energy(sigma->0) = -375.92604596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10401
total energy-change (2. order) :-0.4922223E+01 (-0.1066084E+00)
number of electron 674.0000009 magnetization 49.1794436
augmentation part 201.0914297 magnetization 33.6518284
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.383611 electrons x Angstroem
Tr[quadrupol] -14393.604156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004305 eV
added-field ion interaction 23.818290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12464E+01 rms(broyden)= 0.12464E+01
rms(prec ) = 0.14709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
2.0066 1.1186 1.1186 0.6336 0.6336 0.3893 0.3893 0.1262 0.3268 0.2597
0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.46625586
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402670.81783846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.71532825
PAW double counting = 62214.33476206 -60596.21434092
entropy T*S EENTRO = -0.00780716
eigenvalues EBANDS = -2501.27276672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.85086833 eV
energy without entropy = -380.84306118 energy(sigma->0) = -380.84826595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.6228696E+01 (-0.2172894E+00)
number of electron 674.0000009 magnetization 46.6479245
augmentation part 200.7298791 magnetization 31.9837684
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.530597 electrons x Angstroem
Tr[quadrupol] -14393.347841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008236 eV
added-field ion interaction 37.693891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10812E+01 rms(broyden)= 0.10812E+01
rms(prec ) = 0.12065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
1.7657 1.7657 0.9813 0.6718 0.6718 0.6141 0.3756 0.3756 0.1262 0.2632
0.2318 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.33792615
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402672.71906114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.13617720
PAW double counting = 62120.73697360 -60499.76354760
entropy T*S EENTRO = -0.00024357
eigenvalues EBANDS = -2518.75332749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.07956409 eV
energy without entropy = -387.07932051 energy(sigma->0) = -387.07948289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.3624137E+01 (-0.1163196E+00)
number of electron 674.0000009 magnetization 44.7669177
augmentation part 200.5374356 magnetization 30.4998158
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.667964 electrons x Angstroem
Tr[quadrupol] -14393.141536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013053 eV
added-field ion interaction 47.452515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72097E+00 rms(broyden)= 0.72094E+00
rms(prec ) = 0.76103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6738
1.9555 1.9555 0.8039 0.8039 0.6620 0.6620 0.3914 0.3914 0.1262 0.3343
0.2439 0.2439 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.09173279
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402675.11944302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.73177115
PAW double counting = 62091.46989368 -60469.24401303
entropy T*S EENTRO = -0.00849827
eigenvalues EBANDS = -2528.57068358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.70370153 eV
energy without entropy = -390.69520325 energy(sigma->0) = -390.70086877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) :-0.2969380E+01 (-0.4204738E-01)
number of electron 674.0000009 magnetization 42.3844206
augmentation part 200.5216357 magnetization 28.6474861
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.715639 electrons x Angstroem
Tr[quadrupol] -14392.383404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014983 eV
added-field ion interaction 50.839409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68971E+00 rms(broyden)= 0.68970E+00
rms(prec ) = 0.76675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6889
2.0874 2.0874 0.6969 0.6969 0.7700 0.7700 0.5907 0.4221 0.4221 0.1262
0.3092 0.2555 0.2253 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.47669727
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402660.92812333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.49102787
PAW double counting = 62106.95267206 -60484.89580173
entropy T*S EENTRO = -0.01202968
eigenvalues EBANDS = -2546.70306319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.67308197 eV
energy without entropy = -393.66105229 energy(sigma->0) = -393.66907207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11203
total energy-change (2. order) :-0.3043133E+01 (-0.6728916E-01)
number of electron 674.0000009 magnetization 38.9027634
augmentation part 200.5095967 magnetization 26.0298153
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.716495 electrons x Angstroem
Tr[quadrupol] -14391.974481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015018 eV
added-field ion interaction 50.900192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74086E+00 rms(broyden)= 0.74085E+00
rms(prec ) = 0.86138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
2.2654 2.2654 1.0019 1.0019 0.6721 0.6721 0.6780 0.3969 0.3969 0.3674
0.1262 0.1853 0.2683 0.2444 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.53744425
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402654.08301818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.35042295
PAW double counting = 62098.15488380 -60476.18330314
entropy T*S EENTRO = -0.01452905
eigenvalues EBANDS = -2554.42365474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.71621536 eV
energy without entropy = -396.70168630 energy(sigma->0) = -396.71137234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12025
total energy-change (2. order) :-0.3229609E+01 (-0.1137160E+00)
number of electron 674.0000009 magnetization 35.3082039
augmentation part 200.4627519 magnetization 23.7114838
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.696764 electrons x Angstroem
Tr[quadrupol] -14391.990921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014203 eV
added-field ion interaction 43.261886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69933E+00 rms(broyden)= 0.69931E+00
rms(prec ) = 0.81061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7449
2.4771 2.4771 1.1831 1.1831 0.6533 0.6533 0.5954 0.5954 0.3918 0.3918
0.1262 0.3136 0.2472 0.2378 0.1852 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.89995430
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402663.38477649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.06675736
PAW double counting = 62051.12502966 -60428.88086132
entropy T*S EENTRO = -0.01836985
eigenvalues EBANDS = -2538.69909657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.94582416 eV
energy without entropy = -399.92745431 energy(sigma->0) = -399.93970088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12108
total energy-change (2. order) :-0.2934629E+01 (-0.1073102E+00)
number of electron 674.0000009 magnetization 29.5494884
augmentation part 200.3394197 magnetization 19.2228447
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.608727 electrons x Angstroem
Tr[quadrupol] -14392.587877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010840 eV
added-field ion interaction 26.898480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56861E+00 rms(broyden)= 0.56859E+00
rms(prec ) = 0.64813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8352
3.9273 2.3368 1.3537 1.3537 0.6598 0.6598 0.7146 0.7146 0.3992 0.3992
0.3916 0.1262 0.2944 0.2541 0.2297 0.1854 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.53991051
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402689.04568363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.86681806
PAW double counting = 61979.97394176 -60357.19119717
entropy T*S EENTRO = -0.01487329
eigenvalues EBANDS = -2497.95490769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.88045269 eV
energy without entropy = -402.86557940 energy(sigma->0) = -402.87549493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13004
total energy-change (2. order) :-0.4344411E+01 (-0.2053379E+00)
number of electron 674.0000009 magnetization 25.8894496
augmentation part 200.1147272 magnetization 17.8038070
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.349592 electrons x Angstroem
Tr[quadrupol] -14394.840221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003575 eV
added-field ion interaction 15.447809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65646E+00 rms(broyden)= 0.65645E+00
rms(prec ) = 0.77765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
4.7914 2.3940 1.4129 1.4129 0.6675 0.6675 0.7061 0.7061 0.4816 0.3984
0.3984 0.1262 0.3021 0.2672 0.2343 0.2343 0.1853 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.09650458
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402737.96064510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.61426740
PAW double counting = 61871.69890428 -60248.32472080
entropy T*S EENTRO = -0.02296536
eigenvalues EBANDS = -2439.27174791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.22486415 eV
energy without entropy = -407.20189879 energy(sigma->0) = -407.21720903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12014
total energy-change (2. order) :-0.2054356E+01 (-0.7859367E-01)
number of electron 674.0000009 magnetization 25.0224211
augmentation part 199.9794700 magnetization 18.6511282
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.119345 electrons x Angstroem
Tr[quadrupol] -14396.816857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction 4.561464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68408E+00 rms(broyden)= 0.68407E+00
rms(prec ) = 0.83063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
4.7854 2.3908 1.4117 1.4117 0.6673 0.6673 0.7072 0.7072 0.4806 0.3984
0.3984 0.1262 0.3024 0.2670 0.2345 0.2345 0.1853 0.1980 0.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21331838
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402777.18059005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.02866513
PAW double counting = 61788.38222649 -60164.64800410
entropy T*S EENTRO = -0.02149563
eigenvalues EBANDS = -2389.99887864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27921966 eV
energy without entropy = -409.25772402 energy(sigma->0) = -409.27205445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.1642524E+00 (-0.6931323E-02)
number of electron 674.0000009 magnetization 24.6502566
augmentation part 199.9551362 magnetization 18.6563328
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.089783 electrons x Angstroem
Tr[quadrupol] -14397.700145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 7.181833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63438E+00 rms(broyden)= 0.63438E+00
rms(prec ) = 0.76131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7831
4.7846 2.3904 1.4115 1.4115 0.6673 0.6673 0.7073 0.7073 0.4812 0.3984
0.3984 0.1262 0.3024 0.2672 0.2346 0.2346 0.1853 0.1980 0.0525 0.0364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.83386781
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402789.31661919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.90052502
PAW double counting = 61763.73941352 -60139.91012828
entropy T*S EENTRO = -0.02141095
eigenvalues EBANDS = -2380.61465874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44347203 eV
energy without entropy = -409.42206108 energy(sigma->0) = -409.43633505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10697
total energy-change (2. order) :-0.2387300E+00 (-0.2415032E-02)
number of electron 674.0000009 magnetization 22.9797201
augmentation part 199.9490738 magnetization 17.1685727
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.089334 electrons x Angstroem
Tr[quadrupol] -14398.081963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction 9.011763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61875E+00 rms(broyden)= 0.61875E+00
rms(prec ) = 0.73550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7932
4.8268 2.3866 1.4177 1.4177 0.6644 0.6644 0.7147 0.7147 0.4434 0.4434
0.4576 0.3985 0.3985 0.1262 0.3042 0.2667 0.2382 0.2344 0.1853 0.1982
0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.66380048
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402794.00042801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66806677
PAW double counting = 61754.79951486 -60130.96096710
entropy T*S EENTRO = -0.02129914
eigenvalues EBANDS = -2377.77642861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68220200 eV
energy without entropy = -409.66090286 energy(sigma->0) = -409.67510228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11881
total energy-change (2. order) :-0.8096725E+00 (-0.9399515E-02)
number of electron 674.0000009 magnetization 22.2748598
augmentation part 199.9359591 magnetization 17.3011144
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.063145 electrons x Angstroem
Tr[quadrupol] -14398.574937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -4.297431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72943E+00 rms(broyden)= 0.72943E+00
rms(prec ) = 0.90358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
4.7925 2.3800 1.4120 1.4120 0.4518 0.6650 0.6650 0.7153 0.7153 0.3826
0.3826 0.4486 0.3988 0.3988 0.1262 0.3051 0.2644 0.2402 0.2330 0.1853
0.1979 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35472325
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402807.41127806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03791751
PAW double counting = 61725.88717261 -60102.13470152
entropy T*S EENTRO = -0.01299471
eigenvalues EBANDS = -2351.15825238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49187455 eV
energy without entropy = -410.47887984 energy(sigma->0) = -410.48754298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10723
total energy-change (2. order) : 0.2864353E+00 (-0.1797333E-02)
number of electron 674.0000009 magnetization 20.2711181
augmentation part 199.9298644 magnetization 15.5991750
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.116951 electrons x Angstroem
Tr[quadrupol] -14399.107323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -5.865731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73437E+00 rms(broyden)= 0.73437E+00
rms(prec ) = 0.91469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
5.1136 2.3512 1.6102 1.6102 1.4108 1.4108 0.6672 0.6672 0.7279 0.7279
0.4639 0.4639 0.3935 0.3935 0.3810 0.1262 0.3130 0.2522 0.2471 0.2305
0.1854 0.1971 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.78613964
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402813.32117188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36153835
PAW double counting = 61713.99605983 -60090.23934584
entropy T*S EENTRO = -0.01105033
eigenvalues EBANDS = -2343.72314775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20543920 eV
energy without entropy = -410.19438888 energy(sigma->0) = -410.20175576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12492
total energy-change (2. order) :-0.3326522E+00 (-0.7771775E-02)
number of electron 674.0000009 magnetization 19.8285777
augmentation part 199.7713815 magnetization 15.8312865
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192342 electrons x Angstroem
Tr[quadrupol] -14400.483594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001082 eV
added-field ion interaction -6.777588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70168E+00 rms(broyden)= 0.70154E+00
rms(prec ) = 0.84380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
5.1087 2.3573 1.6884 1.6884 1.4053 1.4053 0.6673 0.6673 0.7275 0.7275
0.4715 0.4715 0.3936 0.3936 0.3778 0.1262 0.3127 0.2526 0.2469 0.2305
0.1854 0.1971 0.1688 0.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.87360042
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402832.85470480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99253921
PAW double counting = 61689.18940880 -60065.38735300
entropy T*S EENTRO = -0.01258402
eigenvalues EBANDS = -2323.28453673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53809136 eV
energy without entropy = -410.52550734 energy(sigma->0) = -410.53389669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) :-0.2750339E+00 (-0.1892723E-02)
number of electron 674.0000009 magnetization 18.0726925
augmentation part 199.9188426 magnetization 14.5586504
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.168542 electrons x Angstroem
Tr[quadrupol] -14400.502975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000831 eV
added-field ion interaction -4.933224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63578E+00 rms(broyden)= 0.63566E+00
rms(prec ) = 0.74823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
5.1171 2.3380 2.0121 2.0121 1.3946 1.3946 0.6674 0.6674 0.7423 0.7423
0.4831 0.4831 0.3928 0.3928 0.3736 0.3134 0.1262 0.2532 0.2471 0.2306
0.1854 0.1972 0.1688 0.1430 0.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71821626
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402826.99284436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70647047
PAW double counting = 61676.05734628 -60052.18551379
entropy T*S EENTRO = -0.00573629
eigenvalues EBANDS = -2331.05660255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81312521 eV
energy without entropy = -410.80738892 energy(sigma->0) = -410.81121311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12205
total energy-change (2. order) :-0.5723736E+00 (-0.3896539E-02)
number of electron 674.0000009 magnetization 14.3419446
augmentation part 199.8982346 magnetization 11.5108104
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.204786 electrons x Angstroem
Tr[quadrupol] -14401.396684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001227 eV
added-field ion interaction -5.383084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58872E+00 rms(broyden)= 0.58872E+00
rms(prec ) = 0.67990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9239
5.6697 2.7039 2.7039 2.3175 1.3920 1.3920 0.6664 0.6664 0.7097 0.7097
0.6371 0.6371 0.4977 0.3958 0.3958 0.3388 0.3388 0.1262 0.3014 0.2549
0.2423 0.2311 0.1854 0.1971 0.1688 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.26796024
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402836.94543696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10396626
PAW double counting = 61665.87727436 -60042.05978334
entropy T*S EENTRO = 0.00128626
eigenvalues EBANDS = -2320.57630443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38549884 eV
energy without entropy = -411.38678511 energy(sigma->0) = -411.38592760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14315
total energy-change (2. order) :-0.7812506E+00 (-0.1249301E-01)
number of electron 674.0000009 magnetization 5.9448981
augmentation part 199.7913013 magnetization 3.7185434
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.286034 electrons x Angstroem
Tr[quadrupol] -14402.421542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002393 eV
added-field ion interaction -6.665383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62547E+00 rms(broyden)= 0.62529E+00
rms(prec ) = 0.76677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
10.8886 3.0868 3.0868 2.1565 1.4408 1.4408 0.9395 0.9395 0.6644 0.6644
0.7783 0.5765 0.5765 0.3945 0.3945 0.3973 0.3218 0.3218 0.1262 0.2507
0.2507 0.2274 0.2274 0.1854 0.1971 0.1697 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.98449444
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402842.10096703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41905019
PAW double counting = 61640.53744666 -60016.83530036
entropy T*S EENTRO = 0.00673919
eigenvalues EBANDS = -2314.12375132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.16674947 eV
energy without entropy = -412.17348866 energy(sigma->0) = -412.16899587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16227
total energy-change (2. order) :-0.1277909E+01 (-0.4696399E-01)
number of electron 674.0000009 magnetization 6.3083063
augmentation part 199.6264239 magnetization 4.9217443
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.501182 electrons x Angstroem
Tr[quadrupol] -14405.215681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007348 eV
added-field ion interaction -11.678944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77916E+00 rms(broyden)= 0.77856E+00
rms(prec ) = 0.96412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
12.6027 3.0376 3.0376 2.0858 1.5018 1.5018 0.9211 0.9211 0.8358 0.6636
0.6636 0.5734 0.5734 0.3946 0.3946 0.4428 0.3351 0.3351 0.1262 0.2900
0.2509 0.2451 0.2297 0.1854 0.1965 0.1965 0.1706 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.96597886
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402865.61126068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46884393
PAW double counting = 61607.86048350 -59984.68946557
entropy T*S EENTRO = 0.01309183
eigenvalues EBANDS = -2285.39786877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44465815 eV
energy without entropy = -413.45774998 energy(sigma->0) = -413.44902209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14463
total energy-change (2. order) : 0.1145013E+00 (-0.1036349E-01)
number of electron 674.0000009 magnetization 7.0636884
augmentation part 199.6392816 magnetization 5.6106154
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.454593 electrons x Angstroem
Tr[quadrupol] -14405.088361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006046 eV
added-field ion interaction -10.593292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62352E+00 rms(broyden)= 0.62350E+00
rms(prec ) = 0.76083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
14.3143 3.1054 3.1054 2.0524 1.5713 1.5713 0.9724 0.9724 0.6632 0.6632
0.6760 0.6760 0.6093 0.6093 0.3949 0.3949 0.4304 0.3190 0.3190 0.1262
0.2565 0.2565 0.2334 0.2334 0.1969 0.1854 0.1653 0.1707 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.05293318
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402860.71049477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39793042
PAW double counting = 61631.46628256 -60008.54399963
entropy T*S EENTRO = 0.01177850
eigenvalues EBANDS = -2290.95012585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33015684 eV
energy without entropy = -413.34193534 energy(sigma->0) = -413.33408300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14343
total energy-change (2. order) :-0.6743185E+00 (-0.9858289E-02)
number of electron 674.0000009 magnetization 4.6193728
augmentation part 200.0327961 magnetization 3.7003022
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.351490 electrons x Angstroem
Tr[quadrupol] -14404.517047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003614 eV
added-field ion interaction -8.190698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37996E+00 rms(broyden)= 0.37783E+00
rms(prec ) = 0.41398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
16.6496 3.1679 3.1679 2.0410 1.6127 1.6127 1.0916 1.0916 0.6644 0.6644
0.7359 0.7359 0.5756 0.5756 0.4891 0.3943 0.3943 0.3311 0.3311 0.2883
0.1262 0.2523 0.2438 0.2300 0.2023 0.1971 0.1854 0.1676 0.1666 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.45795895
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402841.07584578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66795271
PAW double counting = 61655.02325319 -60032.37863545
entropy T*S EENTRO = 0.00640215
eigenvalues EBANDS = -2312.65109989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00447536 eV
energy without entropy = -414.01087751 energy(sigma->0) = -414.00660941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14317
total energy-change (2. order) :-0.1159999E+01 (-0.8739133E-02)
number of electron 674.0000009 magnetization 2.4671424
augmentation part 200.0753803 magnetization 1.9733748
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.369046 electrons x Angstroem
Tr[quadrupol] -14405.624476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003984 eV
added-field ion interaction -7.498716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27668E+00 rms(broyden)= 0.27655E+00
rms(prec ) = 0.30268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
18.7942 3.1201 3.1201 1.9397 1.7357 1.7357 1.1920 1.1920 0.7918 0.7918
0.6644 0.6644 0.5923 0.5541 0.5541 0.3950 0.3950 0.3806 0.3212 0.3212
0.1262 0.2743 0.2539 0.2413 0.2306 0.1969 0.1854 0.1749 0.1749 0.1656
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.14957028
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402840.79193426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44980508
PAW double counting = 61653.65578778 -60031.34578377
entropy T*S EENTRO = 0.00329781
eigenvalues EBANDS = -2313.23075588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16447421 eV
energy without entropy = -415.16777202 energy(sigma->0) = -415.16557348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13087
total energy-change (2. order) :-0.4512774E+00 (-0.4720135E-02)
number of electron 674.0000009 magnetization 1.6473107
augmentation part 200.1212556 magnetization 1.6035731
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.415043 electrons x Angstroem
Tr[quadrupol] -14405.945195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005039 eV
added-field ion interaction -22.054923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26915E+00 rms(broyden)= 0.26914E+00
rms(prec ) = 0.32051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
19.6191 3.1080 3.1080 1.9791 1.9791 1.7025 1.2173 1.2173 0.8280 0.8280
0.6636 0.6636 0.6521 0.5754 0.5754 0.3953 0.3953 0.4132 0.3370 0.3229
0.3229 0.1262 0.2552 0.2552 0.2383 0.2308 0.1969 0.1854 0.1731 0.1731
0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.59230892
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402837.46190700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92719105
PAW double counting = 61647.51291737 -60025.48593384
entropy T*S EENTRO = 0.00219580
eigenvalues EBANDS = -2301.64806269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61575162 eV
energy without entropy = -415.61794742 energy(sigma->0) = -415.61648356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12111
total energy-change (2. order) :-0.1046692E+00 (-0.3907750E-02)
number of electron 674.0000009 magnetization 1.8447813
augmentation part 200.1280843 magnetization 1.9659531
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.447384 electrons x Angstroem
Tr[quadrupol] -14405.820083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005855 eV
added-field ion interaction -31.782390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23326E+00 rms(broyden)= 0.23326E+00
rms(prec ) = 0.28029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
19.7806 3.3916 3.3916 2.1353 2.1353 1.6169 1.2575 1.2575 0.8128 0.8128
0.6630 0.6630 0.6552 0.6552 0.6351 0.6351 0.4547 0.3947 0.3947 0.3306
0.3306 0.1262 0.2914 0.2565 0.2565 0.2407 0.2305 0.1969 0.1854 0.1731
0.1731 0.1655 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.86402531
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402837.56959920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76422678
PAW double counting = 61657.27171575 -60035.49912350
entropy T*S EENTRO = 0.00243815
eigenvalues EBANDS = -2291.49964288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72042082 eV
energy without entropy = -415.72285897 energy(sigma->0) = -415.72123354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12773
total energy-change (2. order) :-0.3516210E+00 (-0.5177175E-02)
number of electron 674.0000009 magnetization 1.9074393
augmentation part 200.1190892 magnetization 1.9329278
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.470033 electrons x Angstroem
Tr[quadrupol] -14405.422398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006463 eV
added-field ion interaction -36.196208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21623E+00 rms(broyden)= 0.21623E+00
rms(prec ) = 0.25592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
19.9876 3.4873 3.4873 2.1621 2.1621 1.5873 1.3058 1.3058 0.8440 0.8440
0.6636 0.6636 0.6926 0.6926 0.6358 0.6358 0.4727 0.3946 0.3946 0.3309
0.3309 0.3037 0.1262 0.2758 0.2508 0.2466 0.2316 0.2344 0.1970 0.1854
0.1730 0.1730 0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.44959936
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402829.94422068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38062759
PAW double counting = 61671.21481985 -60049.54717343
entropy T*S EENTRO = 0.00120849
eigenvalues EBANDS = -2294.57244171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07204177 eV
energy without entropy = -416.07325026 energy(sigma->0) = -416.07244460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11353
total energy-change (2. order) :-0.1282038E+00 (-0.1362655E-02)
number of electron 674.0000009 magnetization 1.5004629
augmentation part 200.1182985 magnetization 1.4780572
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.468035 electrons x Angstroem
Tr[quadrupol] -14405.024195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006408 eV
added-field ion interaction -37.438742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19326E+00 rms(broyden)= 0.19326E+00
rms(prec ) = 0.22921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
20.5606 3.4363 3.4363 2.1977 2.1977 1.5214 1.3636 1.3636 0.9107 0.9107
0.6641 0.6641 0.7289 0.7289 0.5827 0.5827 0.5535 0.3948 0.3948 0.4049
0.3270 0.3270 0.2962 0.1262 0.2561 0.2561 0.2395 0.2307 0.1969 0.1854
0.1898 0.1726 0.1726 0.1656 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.20712078
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402819.87996048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20422437
PAW double counting = 61677.81827339 -60056.17914351
entropy T*S EENTRO = 0.00176246
eigenvalues EBANDS = -2303.31806136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20024559 eV
energy without entropy = -416.20200805 energy(sigma->0) = -416.20083308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.6258047E-01 (-0.5680266E-03)
number of electron 674.0000009 magnetization 0.6602109
augmentation part 200.1328982 magnetization 0.7122523
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.464424 electrons x Angstroem
Tr[quadrupol] -14404.812528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006310 eV
added-field ion interaction -37.149967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17773E+00 rms(broyden)= 0.17773E+00
rms(prec ) = 0.21490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3552
21.5959 3.2903 3.2903 2.3851 2.3851 1.4247 1.4247 1.3520 1.0601 1.0601
0.7648 0.7648 0.6637 0.6637 0.5994 0.5994 0.6097 0.4489 0.3949 0.3949
0.3366 0.3366 0.3255 0.1262 0.2807 0.2542 0.2542 0.2407 0.2306 0.1969
0.1854 0.1724 0.1724 0.1657 0.1657 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.49599421
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402809.77050700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07776549
PAW double counting = 61677.98617737 -60056.38308433
entropy T*S EENTRO = 0.00138691
eigenvalues EBANDS = -2313.61609749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26282606 eV
energy without entropy = -416.26421298 energy(sigma->0) = -416.26328837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11173
total energy-change (2. order) :-0.3094692E-01 (-0.9718467E-03)
number of electron 674.0000009 magnetization 0.2889357
augmentation part 200.1651614 magnetization 0.4973838
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.462748 electrons x Angstroem
Tr[quadrupol] -14404.539345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006265 eV
added-field ion interaction -35.635213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15390E+00 rms(broyden)= 0.15389E+00
rms(prec ) = 0.18621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
22.1084 3.2585 3.2585 2.5845 2.5845 1.4212 1.4212 1.2492 1.1945 1.1945
0.8009 0.8009 0.6633 0.6633 0.6004 0.6004 0.5635 0.4994 0.3948 0.3948
0.4388 0.3293 0.3293 0.1262 0.2923 0.2737 0.2510 0.2478 0.2385 0.2306
0.1970 0.1854 0.1728 0.1728 0.1658 0.1658 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.01079330
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402792.84706059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91721016
PAW double counting = 61679.20848070 -60057.73377380
entropy T*S EENTRO = 0.00190135
eigenvalues EBANDS = -2331.79686286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29377298 eV
energy without entropy = -416.29567433 energy(sigma->0) = -416.29440677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.5802739E-01 (-0.8267236E-03)
number of electron 674.0000009 magnetization 0.5266924
augmentation part 200.1858041 magnetization 0.7733770
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.459695 electrons x Angstroem
Tr[quadrupol] -14404.129745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006182 eV
added-field ion interaction -34.028545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11439E+00 rms(broyden)= 0.11439E+00
rms(prec ) = 0.13221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
22.0420 3.2823 3.2823 2.6174 2.6174 1.3705 1.3569 1.3569 1.2503 1.2503
0.8506 0.8506 0.6633 0.6633 0.5914 0.5914 0.5361 0.5361 0.5231 0.3947
0.3947 0.3781 0.3256 0.3256 0.1262 0.2968 0.2569 0.2569 0.2306 0.2407
0.2390 0.1970 0.1854 0.1730 0.1730 0.1655 0.1655 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.61754330
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402777.27453940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73798996
PAW double counting = 61685.81314804 -60064.47328747
entropy T*S EENTRO = 0.00214558
eigenvalues EBANDS = -2348.72033915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35180037 eV
energy without entropy = -416.35394596 energy(sigma->0) = -416.35251557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.1555770E+00 (-0.3512809E-03)
number of electron 674.0000009 magnetization 0.8720404
augmentation part 200.1867165 magnetization 1.0334697
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.452341 electrons x Angstroem
Tr[quadrupol] -14403.753369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005986 eV
added-field ion interaction -32.134570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89568E-01 rms(broyden)= 0.89567E-01
rms(prec ) = 0.99902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
21.9311 3.2936 3.2936 2.6228 2.6228 1.4740 1.4740 1.4216 1.2645 1.2645
0.9206 0.9206 0.6636 0.6636 0.6247 0.6247 0.5868 0.5868 0.5667 0.3948
0.3948 0.4374 0.3462 0.3311 0.3311 0.1262 0.2886 0.2602 0.2549 0.2439
0.2308 0.2345 0.1970 0.1854 0.1730 0.1730 0.1656 0.1656 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.51171491
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402767.58025337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52132510
PAW double counting = 61689.44510611 -60068.13941607
entropy T*S EENTRO = 0.00134006
eigenvalues EBANDS = -2360.21273286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50737737 eV
energy without entropy = -416.50871742 energy(sigma->0) = -416.50782405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.1138415E+00 (-0.3702228E-03)
number of electron 674.0000009 magnetization 1.0490949
augmentation part 200.1866290 magnetization 1.0970855
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.431952 electrons x Angstroem
Tr[quadrupol] -14403.200152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005458 eV
added-field ion interaction -29.397328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68188E-01 rms(broyden)= 0.68187E-01
rms(prec ) = 0.75858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
21.9546 3.2942 3.2942 2.7125 2.7125 1.6998 1.6998 1.3290 1.2717 1.2717
0.9619 0.9619 0.6637 0.6637 0.6590 0.6590 0.6200 0.6200 0.5328 0.5328
0.3948 0.3948 0.4242 0.3290 0.3290 0.1262 0.3022 0.2935 0.2556 0.2556
0.2418 0.2306 0.2339 0.1970 0.1854 0.1730 0.1730 0.1655 0.1655 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.24948492
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402754.63190200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33966999
PAW double counting = 61693.13031517 -60071.84746148
entropy T*S EENTRO = 0.00075043
eigenvalues EBANDS = -2375.80761467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62121887 eV
energy without entropy = -416.62196930 energy(sigma->0) = -416.62146901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) :-0.5819106E-01 (-0.4894196E-03)
number of electron 674.0000009 magnetization 0.9000913
augmentation part 200.1968813 magnetization 0.8602096
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.398410 electrons x Angstroem
Tr[quadrupol] -14402.368804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004644 eV
added-field ion interaction -25.925864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46892E-01 rms(broyden)= 0.46891E-01
rms(prec ) = 0.51248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
22.0738 3.3264 3.3264 2.9314 2.9314 2.0761 2.0761 1.3858 1.2210 1.2210
0.9606 0.9606 0.6635 0.6635 0.7773 0.7773 0.6302 0.6302 0.6137 0.6137
0.4644 0.3948 0.3948 0.3574 0.3273 0.3273 0.1262 0.2965 0.2750 0.2547
0.2547 0.2432 0.2308 0.2332 0.1970 0.1854 0.1730 0.1730 0.1655 0.1655
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.72176276
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402734.56831651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17554413
PAW double counting = 61697.58788017 -60076.37575840
entropy T*S EENTRO = 0.00046908
eigenvalues EBANDS = -2399.16652992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67940993 eV
energy without entropy = -416.67987900 energy(sigma->0) = -416.67956629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12129
total energy-change (2. order) :-0.5343607E-01 (-0.7122335E-03)
number of electron 674.0000009 magnetization 0.6417500
augmentation part 200.2107752 magnetization 0.5764543
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.363442 electrons x Angstroem
Tr[quadrupol] -14401.650714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003864 eV
added-field ion interaction -17.144149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35769E-01 rms(broyden)= 0.35767E-01
rms(prec ) = 0.38149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
22.0617 4.0733 3.3408 3.3408 2.3531 2.2502 2.2502 1.6981 1.2597 1.2597
0.8946 0.8946 0.6635 0.6635 0.8124 0.8124 0.6306 0.6306 0.6381 0.6381
0.5119 0.3948 0.3948 0.4033 0.3280 0.3280 0.3269 0.1262 0.2913 0.2671
0.2528 0.2528 0.2422 0.2306 0.2338 0.1970 0.1854 0.1730 0.1730 0.1655
0.1655 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.50425805
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402711.20966921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00103795
PAW double counting = 61699.97577721 -60078.83292616
entropy T*S EENTRO = 0.00023662
eigenvalues EBANDS = -2431.11709922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73284600 eV
energy without entropy = -416.73308262 energy(sigma->0) = -416.73292487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.4092879E-01 (-0.5638649E-03)
number of electron 674.0000009 magnetization 0.3970172
augmentation part 200.2150778 magnetization 0.3438555
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.336577 electrons x Angstroem
Tr[quadrupol] -14401.151201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003314 eV
added-field ion interaction -9.851617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30504E-01 rms(broyden)= 0.30502E-01
rms(prec ) = 0.32986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
21.9802 6.1929 3.3348 3.3348 2.3402 2.3402 1.9252 1.9252 1.3053 1.3053
1.0783 0.9219 0.9219 0.6635 0.6635 0.7006 0.7006 0.6421 0.6421 0.6290
0.6290 0.4708 0.3948 0.3948 0.3644 0.3285 0.3285 0.1262 0.3126 0.2932
0.2593 0.2559 0.2488 0.2424 0.2307 0.2327 0.1970 0.1854 0.1730 0.1730
0.1655 0.1655 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.79733984
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402694.67166908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88314260
PAW double counting = 61700.47601534 -60079.33878693
entropy T*S EENTRO = 0.00011050
eigenvalues EBANDS = -2454.86546582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77377479 eV
energy without entropy = -416.77388529 energy(sigma->0) = -416.77381162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12125
total energy-change (2. order) :-0.1184009E+00 (-0.7430626E-03)
number of electron 674.0000009 magnetization 0.1723641
augmentation part 200.2098884 magnetization 0.1368223
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.325587 electrons x Angstroem
Tr[quadrupol] -14400.622180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003101 eV
added-field ion interaction -7.587076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36218E-01 rms(broyden)= 0.36217E-01
rms(prec ) = 0.40666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
22.2368 7.7390 3.3348 3.3348 2.4296 2.4296 1.8447 1.8447 1.3281 1.3281
1.3582 0.9582 0.9582 0.6635 0.6635 0.7628 0.7628 0.6332 0.6332 0.6034
0.6034 0.5199 0.3948 0.3948 0.4168 0.3519 0.3294 0.3294 0.1262 0.3027
0.2865 0.2569 0.2569 0.2470 0.2423 0.2307 0.2330 0.1970 0.1854 0.1730
0.1730 0.1655 0.1655 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06209411
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402683.37376474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72408407
PAW double counting = 61704.07997450 -60082.93040250
entropy T*S EENTRO = -0.00001886
eigenvalues EBANDS = -2468.39968100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89217566 eV
energy without entropy = -416.89215680 energy(sigma->0) = -416.89216937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11625
total energy-change (2. order) :-0.1359223E+00 (-0.4047938E-03)
number of electron 674.0000009 magnetization -0.1933676
augmentation part 200.2066406 magnetization -0.2017852
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.328693 electrons x Angstroem
Tr[quadrupol] -14400.410905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003161 eV
added-field ion interaction -6.678769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35400E-01 rms(broyden)= 0.35399E-01
rms(prec ) = 0.40885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
22.8663 5.5052 3.3846 3.3846 2.6506 1.8420 1.6925 1.5588 1.5588 0.9088
0.9088 0.7773 0.6107 0.6107 0.6477 0.6477 0.5894 0.5351 0.4789 0.4789
0.4181 0.3588 0.1322 0.3206 0.3036 0.3036 0.2959 0.2841 0.1573 0.1710
0.1677 0.1660 0.1835 0.2010 0.1985 0.2571 0.2312 0.2376 0.2407 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.97034150
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402679.64671149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57823644
PAW double counting = 61706.13110375 -60084.98134955
entropy T*S EENTRO = -0.00003395
eigenvalues EBANDS = -2473.02522342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02809796 eV
energy without entropy = -417.02806401 energy(sigma->0) = -417.02808664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12327
total energy-change (2. order) : 0.5366843E-01 (-0.4688162E-03)
number of electron 674.0000009 magnetization 0.0121523
augmentation part 200.1927828 magnetization 0.1009156
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.374698 electrons x Angstroem
Tr[quadrupol] -14401.194859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004107 eV
added-field ion interaction -6.495594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22755E-01 rms(broyden)= 0.22753E-01
rms(prec ) = 0.23158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
22.6358 6.4479 3.3811 3.3811 2.8121 1.7707 1.7707 1.6097 1.6097 0.9093
0.9093 0.8728 0.7100 0.7100 0.6298 0.6298 0.5640 0.5640 0.4619 0.4619
0.4091 0.4091 0.3567 0.1467 0.1467 0.3048 0.3048 0.3071 0.2957 0.1711
0.1676 0.1659 0.1839 0.1978 0.2056 0.2643 0.2511 0.2314 0.2349 0.2430
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.15256924
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402698.04491875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71687527
PAW double counting = 61695.25774219 -60073.99663803
entropy T*S EENTRO = 0.00055721
eigenvalues EBANDS = -2455.00615543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97442953 eV
energy without entropy = -416.97498674 energy(sigma->0) = -416.97461526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10782
total energy-change (2. order) :-0.3639072E-01 (-0.1062457E-03)
number of electron 674.0000009 magnetization 0.2332243
augmentation part 200.1854500 magnetization 0.2626235
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.383962 electrons x Angstroem
Tr[quadrupol] -14400.096161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004313 eV
added-field ion interaction -24.985678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13687E-01 rms(broyden)= 0.13687E-01
rms(prec ) = 0.14030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
22.3480 7.9630 3.4019 3.4019 2.8795 1.9634 1.9634 1.5681 1.5681 0.9765
0.9765 0.9180 0.9180 0.6219 0.6219 0.6366 0.6366 0.5727 0.5727 0.4475
0.4475 0.4201 0.3866 0.3548 0.1434 0.1497 0.3060 0.3060 0.3086 0.2955
0.1710 0.1676 0.1659 0.1837 0.1980 0.2028 0.2660 0.2543 0.2310 0.2444
0.2372 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.66228033
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402697.51834128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69059977
PAW double counting = 61697.02462784 -60075.74739525
entropy T*S EENTRO = 0.00040912
eigenvalues EBANDS = -2437.06853953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01082024 eV
energy without entropy = -417.01122937 energy(sigma->0) = -417.01095662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.4736838E-01 (-0.1536801E-03)
number of electron 674.0000009 magnetization 0.2108249
augmentation part 200.1788336 magnetization 0.1795215
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.393442 electrons x Angstroem
Tr[quadrupol] -14399.548801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004529 eV
added-field ion interaction -33.819730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13296E-01 rms(broyden)= 0.13296E-01
rms(prec ) = 0.14048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
22.4346 8.7901 3.3986 3.3986 2.8699 2.0615 2.0615 1.5471 1.5471 1.0753
1.0753 0.9126 0.9126 0.6376 0.6376 0.6630 0.6630 0.5714 0.5714 0.4687
0.4687 0.4218 0.3878 0.3878 0.1376 0.3355 0.3075 0.3075 0.2999 0.2999
0.1525 0.1713 0.1676 0.1660 0.1833 0.1977 0.1977 0.2640 0.2310 0.2526
0.2431 0.2377 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.82801214
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402697.47398857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65278952
PAW double counting = 61699.77115457 -60078.49002156
entropy T*S EENTRO = 0.00039035
eigenvalues EBANDS = -2428.29206383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05818863 eV
energy without entropy = -417.05857897 energy(sigma->0) = -417.05831874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10693
total energy-change (2. order) :-0.4295123E-01 (-0.4138911E-04)
number of electron 674.0000009 magnetization 0.0640456
augmentation part 200.1798129 magnetization 0.0302137
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.402361 electrons x Angstroem
Tr[quadrupol] -14399.332949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004736 eV
added-field ion interaction -38.187912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12048E-01 rms(broyden)= 0.12048E-01
rms(prec ) = 0.12696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
22.6374 9.3185 3.3933 3.3933 2.8116 2.0882 2.0882 1.5006 1.5006 1.3495
0.9164 0.9164 0.7046 0.7046 0.7940 0.7940 0.6586 0.6257 0.6257 0.5660
0.4448 0.4448 0.4301 0.4237 0.3543 0.1364 0.3240 0.3052 0.3052 0.2935
0.2958 0.1523 0.1717 0.1677 0.1658 0.1831 0.1963 0.1963 0.2629 0.2528
0.2310 0.2430 0.2406 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.45962255
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402697.52760522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60976592
PAW double counting = 61700.32658436 -60079.05634506
entropy T*S EENTRO = 0.00031283
eigenvalues EBANDS = -2423.85901400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10113986 eV
energy without entropy = -417.10145269 energy(sigma->0) = -417.10124414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.3297906E-01 (-0.2006039E-04)
number of electron 674.0000009 magnetization 0.0285997
augmentation part 200.1834530 magnetization 0.0231058
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.409810 electrons x Angstroem
Tr[quadrupol] -14399.278951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004913 eV
added-field ion interaction -40.117515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80770E-02 rms(broyden)= 0.80768E-02
rms(prec ) = 0.89102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
16.7028 7.6549 3.0672 3.0672 2.1834 2.1426 2.0931 1.2689 1.2689 1.1918
1.1918 0.9348 0.7171 0.7171 0.6386 0.6386 0.5800 0.5652 0.5652 0.0838
0.4265 0.4054 0.3622 0.3622 0.1441 0.3109 0.3109 0.1696 0.1666 0.1656
0.1896 0.2124 0.1966 0.2920 0.2827 0.2644 0.2332 0.2547 0.2452 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.52984234
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402697.64425196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57517223
PAW double counting = 61699.08341347 -60077.81988047
entropy T*S EENTRO = 0.00028835
eigenvalues EBANDS = -2421.80424165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13411892 eV
energy without entropy = -417.13440727 energy(sigma->0) = -417.13421504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9865
total energy-change (2. order) :-0.2052410E-01 (-0.1297332E-04)
number of electron 674.0000009 magnetization 0.0142791
augmentation part 200.1840965 magnetization 0.0131537
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.413899 electrons x Angstroem
Tr[quadrupol] -14399.278401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005012 eV
added-field ion interaction -40.517807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57677E-02 rms(broyden)= 0.57674E-02
rms(prec ) = 0.62519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
17.0251 8.4252 3.0769 3.0769 2.2921 2.2921 2.0283 1.3035 1.3035 1.1821
1.1821 1.1464 0.7973 0.7973 0.6498 0.6498 0.6117 0.5645 0.5645 0.0821
0.4539 0.4074 0.3702 0.3702 0.3467 0.1432 0.3132 0.3067 0.2932 0.1694
0.1666 0.1656 0.1894 0.2125 0.1966 0.2753 0.2642 0.2333 0.2541 0.2448
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.12945174
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402698.49648486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56274815
PAW double counting = 61698.13361894 -60076.86083588
entropy T*S EENTRO = 0.00036289
eigenvalues EBANDS = -2420.56904276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15464302 eV
energy without entropy = -417.15500591 energy(sigma->0) = -417.15476399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8582
total energy-change (2. order) :-0.1142110E-01 (-0.5647845E-05)
number of electron 674.0000009 magnetization 0.0265099
augmentation part 200.1839386 magnetization 0.0250947
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.416882 electrons x Angstroem
Tr[quadrupol] -14399.331525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005084 eV
added-field ion interaction -39.566013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45142E-02 rms(broyden)= 0.45140E-02
rms(prec ) = 0.50332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
17.0979 9.2458 3.0789 3.0789 2.4437 2.4437 1.7989 1.7989 1.2849 1.2849
1.0883 1.0883 0.8135 0.8135 0.6598 0.6598 0.6460 0.5531 0.5531 0.5313
0.0809 0.4246 0.4075 0.3667 0.3667 0.1421 0.3178 0.3081 0.3081 0.2929
0.1693 0.1656 0.1665 0.1889 0.2125 0.1966 0.2334 0.2671 0.2636 0.2541
0.2450 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.08117329
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402698.98371791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55445994
PAW double counting = 61697.43812656 -60076.16051035
entropy T*S EENTRO = 0.00035956
eigenvalues EBANDS = -2421.04149398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16606413 eV
energy without entropy = -417.16642369 energy(sigma->0) = -417.16618398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7557
total energy-change (2. order) :-0.2645434E-02 (-0.2668075E-05)
number of electron 674.0000009 magnetization 0.0212242
augmentation part 200.1837044 magnetization 0.0156815
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.418355 electrons x Angstroem
Tr[quadrupol] -14399.392398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005120 eV
added-field ion interaction -38.457609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39927E-02 rms(broyden)= 0.39926E-02
rms(prec ) = 0.47342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
17.1345 9.6394 3.0945 3.0945 2.6989 2.3644 1.9091 1.9091 1.2916 1.2916
1.1181 1.1181 0.7847 0.7847 0.7344 0.6617 0.6617 0.5844 0.5577 0.5577
0.4695 0.0810 0.4072 0.3926 0.3529 0.3529 0.1408 0.3136 0.3136 0.1655
0.1669 0.1694 0.1876 0.1968 0.2112 0.2929 0.2831 0.2334 0.2651 0.2423
0.2463 0.2489 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.18954209
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402699.42333975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55477161
PAW double counting = 61697.27828048 -60075.99841174
entropy T*S EENTRO = 0.00036117
eigenvalues EBANDS = -2421.71545219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16870956 eV
energy without entropy = -417.16907073 energy(sigma->0) = -417.16882995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6690
total energy-change (2. order) :-0.1276528E-02 (-0.1327213E-05)
number of electron 674.0000009 magnetization 0.0093112
augmentation part 200.1840859 magnetization 0.0044465
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.419273 electrons x Angstroem
Tr[quadrupol] -14399.462653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005143 eV
added-field ion interaction -37.291097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32987E-02 rms(broyden)= 0.32985E-02
rms(prec ) = 0.40778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
17.2150 9.7859 3.1344 3.1344 2.9015 2.3463 1.9909 1.9909 1.3831 1.3831
1.1420 1.1420 0.8363 0.8363 0.7817 0.6486 0.6486 0.6095 0.5704 0.5704
0.5552 0.0822 0.4152 0.3996 0.3650 0.3650 0.1402 0.3358 0.3115 0.3115
0.1655 0.1669 0.1693 0.1876 0.1969 0.2114 0.2928 0.2804 0.2637 0.2332
0.2543 0.2464 0.2464 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.35603115
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402699.80659749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55561327
PAW double counting = 61697.06500891 -60075.78479065
entropy T*S EENTRO = 0.00036597
eigenvalues EBANDS = -2422.50115602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16998609 eV
energy without entropy = -417.17035206 energy(sigma->0) = -417.17010808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6583
total energy-change (2. order) :-0.7478931E-03 (-0.1044749E-05)
number of electron 674.0000009 magnetization 0.0111705
augmentation part 200.1846123 magnetization 0.0089895
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.420478 electrons x Angstroem
Tr[quadrupol] -14399.477145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005172 eV
added-field ion interaction -37.398217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27656E-02 rms(broyden)= 0.27654E-02
rms(prec ) = 0.35502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
15.1747 9.2638 2.3808 2.3808 2.7301 1.9682 1.9682 1.8227 1.8227 1.0164
0.9766 0.9766 0.7896 0.6656 0.6656 0.6611 0.5748 0.5748 0.0816 0.4356
0.4356 0.1414 0.3786 0.3786 0.1703 0.1654 0.1668 0.1866 0.2035 0.3395
0.3154 0.3154 0.3065 0.2751 0.2645 0.2339 0.2527 0.2491 0.2437 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.24888180
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402700.25443474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55689309
PAW double counting = 61696.91812306 -60075.63873973
entropy T*S EENTRO = 0.00037082
eigenvalues EBANDS = -2421.94736704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17073398 eV
energy without entropy = -417.17110480 energy(sigma->0) = -417.17085759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6518
total energy-change (2. order) :-0.3496622E-03 (-0.9782120E-06)
number of electron 674.0000009 magnetization -0.0033157
augmentation part 200.1848338 magnetization -0.0057650
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.420130 electrons x Angstroem
Tr[quadrupol] -14399.554501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005164 eV
added-field ion interaction -36.113836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18825E-02 rms(broyden)= 0.18821E-02
rms(prec ) = 0.20904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
15.1243 9.1437 2.9701 2.3839 2.3839 2.0394 2.0394 1.8955 1.8955 1.0932
0.9811 0.9811 0.8171 0.7249 0.6589 0.6589 0.5888 0.5888 0.0679 0.5025
0.4390 0.1435 0.3890 0.3890 0.1707 0.1654 0.1674 0.1888 0.2035 0.3528
0.3398 0.3147 0.3147 0.2968 0.2747 0.2332 0.2621 0.2520 0.2520 0.2422
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.53327159
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402700.64985801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55894809
PAW double counting = 61697.04848623 -60075.77024756
entropy T*S EENTRO = 0.00037043
eigenvalues EBANDS = -2422.83759317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17108364 eV
energy without entropy = -417.17145407 energy(sigma->0) = -417.17120712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6538
total energy-change (2. order) :-0.2721825E-03 (-0.5436877E-06)
number of electron 674.0000009 magnetization 0.0003159
augmentation part 200.1853443 magnetization 0.0009819
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.421038 electrons x Angstroem
Tr[quadrupol] -14399.569342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005186 eV
added-field ion interaction -36.191857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15386E-02 rms(broyden)= 0.15383E-02
rms(prec ) = 0.17187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
15.1337 9.3059 3.1344 2.3752 2.3752 2.1850 2.0171 2.0171 1.6982 1.2822
1.0026 1.0026 0.9031 0.7456 0.6655 0.6655 0.5952 0.5952 0.5838 0.0737
0.4497 0.3941 0.3941 0.1439 0.1700 0.1654 0.1672 0.1880 0.2004 0.3643
0.3406 0.3188 0.3188 0.3061 0.2304 0.2797 0.2719 0.2614 0.2524 0.2524
0.2423 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.45522818
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402700.97086160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55891853
PAW double counting = 61696.85109141 -60075.57492695
entropy T*S EENTRO = 0.00037778
eigenvalues EBANDS = -2422.43672195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17135583 eV
energy without entropy = -417.17173361 energy(sigma->0) = -417.17148175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5411
total energy-change (2. order) :-0.1796938E-03 (-0.3185751E-06)
number of electron 674.0000009 magnetization 0.0082460
augmentation part 200.1854647 magnetization 0.0079693
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.420879 electrons x Angstroem
Tr[quadrupol] -14399.639831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005182 eV
added-field ion interaction -34.922420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14011E-02 rms(broyden)= 0.14007E-02
rms(prec ) = 0.16365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
15.1510 9.5449 3.7510 2.3467 2.3467 2.3024 2.3024 1.8284 1.8284 1.1932
1.1932 0.9977 0.9977 0.7448 0.7030 0.7030 0.6286 0.6286 0.5440 0.5440
0.0726 0.4490 0.3935 0.3935 0.1419 0.3637 0.1703 0.1654 0.1672 0.1952
0.1875 0.3425 0.3141 0.3141 0.3002 0.2187 0.2745 0.2636 0.2490 0.2490
0.2537 0.2417 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.72466880
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402701.16176243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55955330
PAW double counting = 61696.88875153 -60075.61404687
entropy T*S EENTRO = 0.00037089
eigenvalues EBANDS = -2423.51460950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17153552 eV
energy without entropy = -417.17190640 energy(sigma->0) = -417.17165915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5737
total energy-change (2. order) :-0.2222981E-03 (-0.3548499E-06)
number of electron 674.0000009 magnetization 0.0145167
augmentation part 200.1855294 magnetization 0.0123392
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.420851 electrons x Angstroem
Tr[quadrupol] -14399.703430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005181 eV
added-field ion interaction -33.664461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11386E-02 rms(broyden)= 0.11381E-02
rms(prec ) = 0.12593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
15.0839 9.6531 3.9831 2.3875 2.3875 2.3410 2.3410 1.8301 1.8301 1.2562
1.2562 0.9931 0.9931 0.7280 0.7280 0.7357 0.6529 0.6529 0.5611 0.0704
0.4822 0.4822 0.4312 0.1405 0.3841 0.3841 0.1706 0.1656 0.1670 0.1847
0.1939 0.3499 0.3361 0.3135 0.3135 0.3002 0.2164 0.2746 0.2637 0.2543
0.2499 0.2499 0.2408 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.98262825
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402701.25779417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56016999
PAW double counting = 61696.85554661 -60075.58047548
entropy T*S EENTRO = 0.00036829
eigenvalues EBANDS = -2424.67774007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17175782 eV
energy without entropy = -417.17212611 energy(sigma->0) = -417.17188058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4799
total energy-change (2. order) :-0.9885670E-04 (-0.2250945E-06)
number of electron 674.0000009 magnetization 0.0095676
augmentation part 200.1855895 magnetization 0.0059317
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.420556 electrons x Angstroem
Tr[quadrupol] -14399.766093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005174 eV
added-field ion interaction -32.386065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11181E-02 rms(broyden)= 0.11177E-02
rms(prec ) = 0.12347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
12.4578 6.4720 3.7180 1.8875 1.8875 2.2285 2.0490 1.7299 1.2040 1.1068
1.1068 0.8111 0.8111 0.7815 0.6446 0.6446 0.5522 0.5522 0.5015 0.5015
0.0863 0.4040 0.4040 0.1277 0.1652 0.1679 0.1807 0.1954 0.1954 0.3452
0.3176 0.3176 0.3091 0.2812 0.2738 0.2651 0.2372 0.2534 0.2410 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.26103153
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402701.29001946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56088899
PAW double counting = 61696.89494742 -60075.61967490
entropy T*S EENTRO = 0.00036845
eigenvalues EBANDS = -2425.92493747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17185667 eV
energy without entropy = -417.17222512 energy(sigma->0) = -417.17197949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3811
total energy-change (2. order) :-0.8519556E-04 (-0.1041381E-06)
number of electron 674.0000009 magnetization 0.0075366
augmentation part 200.1857329 magnetization 0.0051409
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.420729 electrons x Angstroem
Tr[quadrupol] -14399.768829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005178 eV
added-field ion interaction -32.399423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85758E-03 rms(broyden)= 0.85703E-03
rms(prec ) = 0.10044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
12.4567 6.5392 4.1666 2.1231 2.1231 2.1754 2.1754 1.8136 1.2046 1.2046
1.1677 0.8713 0.8713 0.8012 0.6775 0.6775 0.5044 0.5044 0.5569 0.5569
0.0604 0.4474 0.4071 0.4071 0.1383 0.3500 0.1652 0.1679 0.1792 0.1917
0.1966 0.3213 0.3090 0.3052 0.2745 0.2651 0.2596 0.2390 0.2390 0.2521
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.24766913
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402701.34183078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56107169
PAW double counting = 61696.81545193 -60075.54032675
entropy T*S EENTRO = 0.00036805
eigenvalues EBANDS = -2425.85988390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17194187 eV
energy without entropy = -417.17230992 energy(sigma->0) = -417.17206455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5334
total energy-change (2. order) :-0.4432856E-04 (-0.2084556E-06)
number of electron 674.0000009 magnetization 0.0103495
augmentation part 200.1859617 magnetization 0.0083891
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.418881 electrons x Angstroem
Tr[quadrupol] -14400.596777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005133 eV
added-field ion interaction -16.009972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13684E-02 rms(broyden)= 0.13679E-02
rms(prec ) = 0.19165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
12.4601 7.9465 4.1588 2.0299 2.0299 2.2064 2.2064 1.9079 1.4431 1.2532
1.2532 0.9073 0.9073 0.8092 0.7394 0.6642 0.6642 0.0371 0.5664 0.4891
0.4891 0.5288 0.4458 0.4018 0.4018 0.1383 0.3475 0.1652 0.1679 0.1794
0.2018 0.1854 0.3209 0.3092 0.3001 0.2744 0.2651 0.2365 0.2394 0.2462
0.2520 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.63716563
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402701.36972191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56147191
PAW double counting = 61696.78413873 -60075.50912185
entropy T*S EENTRO = 0.00037522
eigenvalues EBANDS = -2442.22183269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17198620 eV
energy without entropy = -417.17236142 energy(sigma->0) = -417.17211127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4066
total energy-change (2. order) :-0.5560381E-04 (-0.1104520E-06)
number of electron 674.0000009 magnetization 0.0068918
augmentation part 200.1859239 magnetization 0.0042505
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.419303 electrons x Angstroem
Tr[quadrupol] -14400.976997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005143 eV
added-field ion interaction -8.519897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62967E-03 rms(broyden)= 0.62887E-03
rms(prec ) = 0.66901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
12.4801 7.9472 4.4405 2.1784 2.1784 2.4250 2.4250 1.7980 1.5906 1.2713
1.2713 0.9613 0.9613 0.8435 0.0236 0.7390 0.6733 0.6733 0.5150 0.5150
0.5759 0.5055 0.5055 0.4370 0.3958 0.3958 0.1398 0.3499 0.1652 0.1679
0.1791 0.1874 0.1955 0.3208 0.3093 0.2981 0.2744 0.2655 0.2562 0.2512
0.2457 0.2367 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.12723081
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402701.36608838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56167355
PAW double counting = 61696.79040329 -60075.51520924
entropy T*S EENTRO = 0.00036821
eigenvalues EBANDS = -2449.71595880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17204180 eV
energy without entropy = -417.17241001 energy(sigma->0) = -417.17216454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5343
total energy-change (2. order) :-0.3596743E-04 (-0.1874513E-06)
number of electron 674.0000009 magnetization 0.0048736
augmentation part 200.1860141 magnetization 0.0030546
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.420081 electrons x Angstroem
Tr[quadrupol] -14401.103246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005163 eV
added-field ion interaction -6.028983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12573E-02 rms(broyden)= 0.12568E-02
rms(prec ) = 0.18256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
12.4832 7.8115 5.1850 2.5041 2.5041 2.4795 2.4795 1.8013 1.5912 1.2692
1.2692 0.9461 0.9461 0.9500 0.7983 0.0005 0.6787 0.6787 0.5051 0.5051
0.5747 0.5747 0.5301 0.4479 0.1385 0.4028 0.4028 0.1652 0.1679 0.1766
0.1874 0.1951 0.3618 0.3208 0.3208 0.2994 0.3043 0.2742 0.2651 0.2551
0.2512 0.2457 0.2360 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.61812532
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402701.31719978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56162898
PAW double counting = 61696.74767682 -60075.47245359
entropy T*S EENTRO = 0.00036512
eigenvalues EBANDS = -2452.25575941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17207777 eV
energy without entropy = -417.17244289 energy(sigma->0) = -417.17219948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.9416901E-05 (-0.3827365E-07)
number of electron 674.0000009 magnetization 0.0048736
augmentation part 200.1860141 magnetization 0.0030546
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.420320 electrons x Angstroem
Tr[quadrupol] -14401.102931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005168 eV
added-field ion interaction -6.032406 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.61469658
Ewald energy TEWEN = 352710.99490545
-Hartree energ DENC = -402701.29191562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56172461
PAW double counting = 61696.74046258 -60075.46521820
entropy T*S EENTRO = 0.00036557
eigenvalues EBANDS = -2452.27774148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17208719 eV
energy without entropy = -417.17245275 energy(sigma->0) = -417.17220904
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.7054 2 -73.6916 3 -73.7028 4 -73.6969 5 -73.7094
6 -73.7046 7 -73.7062 8 -73.7057 9 -73.7003 10 -73.6952
11 -73.7000 12 -73.6883 13 -73.6976 14 -73.6812 15 -73.7083
16 -73.7039 17 -74.2131 18 -74.2298 19 -74.2201 20 -74.2148
21 -74.2046 22 -74.2210 23 -74.2211 24 -74.2372 25 -74.2244
26 -74.2161 27 -74.2119 28 -74.2118 29 -74.2203 30 -74.2171
31 -74.2110 32 -74.2349 33 -74.2770 34 -74.2091 35 -74.2453
36 -74.2215 37 -74.1974 38 -74.2035 39 -74.2122 40 -74.2028
41 -74.2295 42 -74.2163 43 -74.2245 44 -74.2242 45 -74.2100
46 -74.2194 47 -74.2301 48 -74.2061 49 -73.9081 50 -73.6555
51 -73.7262 52 -73.6779 53 -73.7347 54 -73.6987 55 -73.7250
56 -73.7137 57 -73.6908 58 -73.7118 59 -73.7028 60 -73.7096
61 -73.7339 62 -73.7244 63 -73.7082 64 -73.7071 65 -40.8450
66 -40.7061 67 -39.7845 68 -39.8106 69 -77.3887 70 -76.0930
71 -77.2957 72 -77.2687 73 -95.4167
E-fermi : -0.0502 XC(G=0): -5.1607 alpha+bet : -5.3928
Fermi energy: -0.0501927586
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9119 1.00000
2 -21.9915 1.00000
3 -21.5734 1.00000
4 -20.6692 1.00000
5 -11.1541 1.00000
6 -9.7537 1.00000
7 -9.6502 1.00000
8 -8.5440 1.00000
9 -8.2940 1.00000
10 -7.8282 1.00000
11 -7.8232 1.00000
12 -7.8182 1.00000
13 -7.8123 1.00000
14 -7.8096 1.00000
15 -7.8057 1.00000
16 -7.4980 1.00000
17 -7.3231 1.00000
18 -7.1980 1.00000
19 -7.1712 1.00000
20 -7.1294 1.00000
21 -6.9006 1.00000
22 -6.8880 1.00000
23 -6.8839 1.00000
24 -6.7913 1.00000
25 -6.7444 1.00000
26 -6.7436 1.00000
27 -6.7398 1.00000
28 -6.7342 1.00000
29 -6.7248 1.00000
30 -6.7227 1.00000
31 -6.7186 1.00000
32 -6.7136 1.00000
33 -6.5411 1.00000
34 -6.2815 1.00000
35 -6.2793 1.00000
36 -6.2708 1.00000
37 -6.0032 1.00000
38 -5.9881 1.00000
39 -5.9864 1.00000
40 -5.9813 1.00000
41 -5.9765 1.00000
42 -5.9745 1.00000
43 -5.9740 1.00000
44 -5.9685 1.00000
45 -5.9653 1.00000
46 -5.9633 1.00000
47 -5.9625 1.00000
48 -5.9608 1.00000
49 -5.9593 1.00000
50 -5.9567 1.00000
51 -5.9517 1.00000
52 -5.8845 1.00000
53 -5.8714 1.00000
54 -5.8683 1.00000
55 -5.8164 1.00000
56 -5.8128 1.00000
57 -5.8103 1.00000
58 -5.8086 1.00000
59 -5.8053 1.00000
60 -5.8022 1.00000
61 -5.6439 1.00000
62 -5.6200 1.00000
63 -5.6193 1.00000
64 -5.6150 1.00000
65 -5.6097 1.00000
66 -5.6060 1.00000
67 -5.4999 1.00000
68 -5.4937 1.00000
69 -5.4901 1.00000
70 -5.4857 1.00000
71 -5.4844 1.00000
72 -5.4804 1.00000
73 -5.1860 1.00000
74 -5.1478 1.00000
75 -5.1424 1.00000
76 -5.1409 1.00000
77 -5.1397 1.00000
78 -5.1371 1.00000
79 -5.0959 1.00000
80 -5.0480 1.00000
81 -5.0467 1.00000
82 -5.0332 1.00000
83 -4.9933 1.00000
84 -4.9801 1.00000
85 -4.9774 1.00000
86 -4.9734 1.00000
87 -4.9676 1.00000
88 -4.9455 1.00000
89 -4.9405 1.00000
90 -4.9370 1.00000
91 -4.9354 1.00000
92 -4.9313 1.00000
93 -4.9273 1.00000
94 -4.8465 1.00000
95 -4.7321 1.00000
96 -4.5897 1.00000
97 -4.5414 1.00000
98 -4.5355 1.00000
99 -4.5243 1.00000
100 -4.5220 1.00000
101 -4.5143 1.00000
102 -4.4982 1.00000
103 -4.4836 1.00000
104 -4.4789 1.00000
105 -4.4767 1.00000
106 -4.4714 1.00000
107 -4.4698 1.00000
108 -4.4656 1.00000
109 -4.4620 1.00000
110 -4.4608 1.00000
111 -4.4574 1.00000
112 -4.4569 1.00000
113 -4.4467 1.00000
114 -4.3930 1.00000
115 -4.3385 1.00000
116 -4.3354 1.00000
117 -4.3317 1.00000
118 -4.3272 1.00000
119 -4.3215 1.00000
120 -4.3127 1.00000
121 -4.0907 1.00000
122 -4.0590 1.00000
123 -4.0503 1.00000
124 -4.0417 1.00000
125 -4.0351 1.00000
126 -4.0296 1.00000
127 -4.0228 1.00000
128 -4.0195 1.00000
129 -4.0025 1.00000
130 -3.9552 1.00000
131 -3.9541 1.00000
132 -3.9459 1.00000
133 -3.9356 1.00000
134 -3.9091 1.00000
135 -3.8962 1.00000
136 -3.8859 1.00000
137 -3.8854 1.00000
138 -3.8793 1.00000
139 -3.8701 1.00000
140 -3.8666 1.00000
141 -3.7604 1.00000
142 -3.7462 1.00000
143 -3.7424 1.00000
144 -3.7384 1.00000
145 -3.7332 1.00000
146 -3.7210 1.00000
147 -3.7191 1.00000
148 -3.7148 1.00000
149 -3.7042 1.00000
150 -3.6087 1.00000
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154 -3.5101 1.00000
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159 -3.4205 1.00000
160 -3.4173 1.00000
161 -3.4129 1.00000
162 -3.2614 1.00000
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165 -3.2512 1.00000
166 -3.2455 1.00000
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168 -3.1802 1.00000
169 -3.1584 1.00000
170 -3.1534 1.00000
171 -3.1508 1.00000
172 -3.1440 1.00000
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174 -3.1339 1.00000
175 -3.1289 1.00000
176 -3.0998 1.00000
177 -3.0916 1.00000
178 -3.0852 1.00000
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182 -3.0570 1.00000
183 -3.0545 1.00000
184 -3.0517 1.00000
185 -3.0493 1.00000
186 -3.0450 1.00000
187 -3.0413 1.00000
188 -3.0383 1.00000
189 -3.0337 1.00000
190 -3.0332 1.00000
191 -3.0296 1.00000
192 -3.0254 1.00000
193 -3.0206 1.00000
194 -3.0158 1.00000
195 -3.0099 1.00000
196 -2.9846 1.00000
197 -2.9213 1.00000
198 -2.9145 1.00000
199 -2.9099 1.00000
200 -2.9064 1.00000
201 -2.9016 1.00000
202 -2.8881 1.00000
203 -2.8751 1.00000
204 -2.8553 1.00000
205 -2.8425 1.00000
206 -2.8336 1.00000
207 -2.8253 1.00000
208 -2.7978 1.00000
209 -2.7741 1.00000
210 -2.7584 1.00000
211 -2.7552 1.00000
212 -2.7472 1.00000
213 -2.7381 1.00000
214 -2.7257 1.00000
215 -2.7212 1.00000
216 -2.7074 1.00000
217 -2.5887 1.00000
218 -2.4539 1.00000
219 -2.3613 1.00000
220 -2.3528 1.00000
221 -2.3447 1.00000
222 -2.3381 1.00000
223 -2.3325 1.00000
224 -2.3289 1.00000
225 -2.2897 1.00000
226 -2.2832 1.00000
227 -2.2763 1.00000
228 -2.2736 1.00000
229 -2.2693 1.00000
230 -2.2660 1.00000
231 -2.2202 1.00000
232 -2.2167 1.00000
233 -2.2133 1.00000
234 -2.1590 1.00000
235 -2.1485 1.00000
236 -2.1375 1.00000
237 -2.0837 1.00000
238 -2.0785 1.00000
239 -2.0748 1.00000
240 -2.0654 1.00000
241 -2.0598 1.00000
242 -2.0516 1.00000
243 -1.9929 1.00000
244 -1.9851 1.00000
245 -1.9823 1.00000
246 -1.9806 1.00000
247 -1.9188 1.00000
248 -1.8749 1.00000
249 -1.7245 1.00000
250 -1.7049 1.00000
251 -1.6912 1.00000
252 -1.6742 1.00000
253 -1.6720 1.00000
254 -1.6687 1.00000
255 -1.6322 1.00000
256 -1.6296 1.00000
257 -1.6225 1.00000
258 -1.6090 1.00000
259 -1.6004 1.00000
260 -1.5951 1.00000
261 -1.5930 1.00000
262 -1.5890 1.00000
263 -1.5698 1.00000
264 -1.5677 1.00000
265 -1.5645 1.00000
266 -1.5603 1.00000
267 -1.5519 1.00000
268 -1.5450 1.00000
269 -1.4112 1.00000
270 -1.3969 1.00000
271 -1.3918 1.00000
272 -1.3807 1.00000
273 -1.3745 1.00000
274 -1.3686 1.00000
275 -1.3504 1.00000
276 -1.3315 1.00000
277 -1.3257 1.00000
278 -1.3198 1.00000
279 -1.3092 1.00000
280 -1.2889 1.00000
281 -1.2745 1.00000
282 -1.2692 1.00000
283 -1.2674 1.00000
284 -1.2609 1.00000
285 -1.2355 1.00000
286 -1.2335 1.00000
287 -1.1519 1.00000
288 -1.1377 1.00000
289 -1.1207 1.00000
290 -1.1103 1.00000
291 -1.1067 1.00000
292 -1.1025 1.00000
293 -1.0951 1.00000
294 -1.0825 1.00000
295 -0.9998 1.00000
296 -0.9954 1.00000
297 -0.9933 1.00000
298 -0.8163 1.00000
299 -0.8135 1.00000
300 -0.7665 1.00000
301 -0.6039 1.00000
302 -0.6013 1.00000
303 -0.5880 1.00000
304 -0.5843 1.00000
305 -0.5801 1.00000
306 -0.5793 1.00000
307 -0.5238 1.00000
308 -0.5210 1.00000
309 -0.4686 1.00000
310 -0.4054 1.00000
311 -0.3877 1.00000
312 -0.3812 1.00000
313 -0.3767 1.00000
314 -0.3530 1.00000
315 -0.3322 1.00000
316 -0.2692 1.00000
317 -0.2528 1.00000
318 -0.2264 1.00000
319 -0.1843 1.00049
320 -0.1817 1.00063
321 -0.1790 1.00082
322 -0.0731 0.84646
323 -0.0704 0.81334
324 -0.0256 0.13418
325 -0.0243 0.11996
326 -0.0197 0.07586
327 -0.0149 0.03805
328 -0.0123 0.02133
329 -0.0095 0.00660
330 -0.0072 -0.00379
331 -0.0041 -0.01498
332 0.0006 -0.02661
333 0.0071 -0.03439
334 0.0117 -0.03544
335 0.0229 -0.02935
336 0.0489 -0.00846
337 0.0499 -0.00793
338 0.0509 -0.00744
339 0.1746 -0.00000
340 0.1884 -0.00000
341 0.2031 -0.00000
342 0.2110 -0.00000
343 0.2119 -0.00000
344 0.2236 -0.00000
345 0.2290 -0.00000
346 0.2306 -0.00000
347 0.2453 -0.00000
348 0.2468 -0.00000
349 0.2491 -0.00000
350 0.2548 -0.00000
351 0.2562 -0.00000
352 0.2622 -0.00000
353 0.2994 -0.00000
354 0.3778 -0.00000
355 0.5262 -0.00000
356 0.5290 -0.00000
357 0.5347 -0.00000
358 0.5615 -0.00000
359 0.5619 -0.00000
360 0.5627 -0.00000
361 0.6378 -0.00000
362 0.8947 -0.00000
363 0.8977 -0.00000
364 0.9357 -0.00000
365 2.0116 0.00000
366 2.0138 0.00000
367 2.0153 0.00000
368 2.0156 0.00000
369 2.0200 0.00000
370 2.0218 0.00000
371 2.2539 0.00000
372 2.2903 0.00000
373 2.2997 0.00000
374 2.3181 0.00000
375 2.3307 0.00000
376 2.3438 0.00000
377 2.3578 0.00000
378 2.3881 0.00000
379 2.4773 0.00000
380 2.5371 0.00000
381 2.5493 0.00000
382 2.5542 0.00000
383 2.5577 0.00000
384 2.5790 0.00000
385 2.6070 0.00000
386 2.6834 0.00000
387 2.6926 0.00000
388 2.7025 0.00000
389 3.0260 0.00000
390 3.0330 0.00000
391 3.0395 0.00000
392 3.6212 0.00000
393 3.6416 0.00000
394 3.6623 0.00000
395 3.6640 0.00000
396 3.7041 0.00000
397 3.7625 0.00000
398 4.1629 0.00000
399 4.4850 0.00000
400 4.5144 0.00000
401 4.5849 0.00000
402 4.6131 0.00000
403 4.6223 0.00000
404 4.7341 0.00000
405 4.7713 0.00000
406 5.1664 0.00000
407 5.2523 0.00000
408 5.3785 0.00000
409 5.4938 0.00000
410 5.5062 0.00000
411 5.5225 0.00000
412 5.5278 0.00000
413 5.5730 0.00000
414 5.6182 0.00000
415 5.8141 0.00000
416 5.8579 0.00000
417 5.9381 0.00000
418 5.9806 0.00000
419 6.0151 0.00000
420 6.0418 0.00000
421 6.0766 0.00000
422 6.0794 0.00000
423 6.1623 0.00000
424 6.2575 0.00000
425 6.3423 0.00000
426 6.3740 0.00000
427 6.4786 0.00000
428 6.5027 0.00000
429 6.5359 0.00000
430 6.5930 0.00000
431 6.6425 0.00000
432 6.6726 0.00000
433 6.7406 0.00000
434 6.7684 0.00000
435 6.7797 0.00000
436 6.8401 0.00000
437 6.9330 0.00000
438 7.1491 0.00000
439 7.2054 0.00000
440 7.2355 0.00000
441 7.2738 0.00000
442 7.2856 0.00000
443 7.3088 0.00000
444 7.3336 0.00000
445 7.3812 0.00000
446 7.3917 0.00000
447 7.4541 0.00000
448 7.4910 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.9118 1.00000
2 -21.9914 1.00000
3 -21.5734 1.00000
4 -20.6691 1.00000
5 -11.1540 1.00000
6 -9.7498 1.00000
7 -9.4105 1.00000
8 -8.7325 1.00000
9 -8.5432 1.00000
10 -8.1239 1.00000
11 -8.1195 1.00000
12 -8.0546 1.00000
13 -7.5081 1.00000
14 -7.4112 1.00000
15 -7.3234 1.00000
16 -7.2327 1.00000
17 -7.2304 1.00000
18 -7.1849 1.00000
19 -7.1029 1.00000
20 -6.9438 1.00000
21 -6.9081 1.00000
22 -6.8990 1.00000
23 -6.8931 1.00000
24 -6.8837 1.00000
25 -6.7302 1.00000
26 -6.7145 1.00000
27 -6.6626 1.00000
28 -6.6104 1.00000
29 -6.5566 1.00000
30 -6.5534 1.00000
31 -6.5128 1.00000
32 -6.4924 1.00000
33 -6.4807 1.00000
34 -6.3880 1.00000
35 -6.3729 1.00000
36 -6.3494 1.00000
37 -6.2767 1.00000
38 -6.2685 1.00000
39 -6.2628 1.00000
40 -6.1653 1.00000
41 -6.1547 1.00000
42 -6.1516 1.00000
43 -6.1287 1.00000
44 -6.1275 1.00000
45 -6.0184 1.00000
46 -6.0133 1.00000
47 -6.0020 1.00000
48 -5.9625 1.00000
49 -5.9193 1.00000
50 -5.9106 1.00000
51 -5.8452 1.00000
52 -5.8427 1.00000
53 -5.8195 1.00000
54 -5.8132 1.00000
55 -5.7963 1.00000
56 -5.7894 1.00000
57 -5.7745 1.00000
58 -5.7672 1.00000
59 -5.7610 1.00000
60 -5.7563 1.00000
61 -5.7484 1.00000
62 -5.7404 1.00000
63 -5.7333 1.00000
64 -5.7298 1.00000
65 -5.6626 1.00000
66 -5.6533 1.00000
67 -5.5872 1.00000
68 -5.5792 1.00000
69 -5.5228 1.00000
70 -5.4981 1.00000
71 -5.4850 1.00000
72 -5.4194 1.00000
73 -5.4030 1.00000
74 -5.3933 1.00000
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76 -5.3291 1.00000
77 -5.3253 1.00000
78 -5.2087 1.00000
79 -5.2041 1.00000
80 -5.1355 1.00000
81 -5.0899 1.00000
82 -5.0619 1.00000
83 -5.0258 1.00000
84 -5.0115 1.00000
85 -4.9775 1.00000
86 -4.9674 1.00000
87 -4.9177 1.00000
88 -4.8839 1.00000
89 -4.8698 1.00000
90 -4.8547 1.00000
91 -4.8373 1.00000
92 -4.8241 1.00000
93 -4.8012 1.00000
94 -4.7881 1.00000
95 -4.7753 1.00000
96 -4.7531 1.00000
97 -4.7079 1.00000
98 -4.6825 1.00000
99 -4.6581 1.00000
100 -4.6271 1.00000
101 -4.6013 1.00000
102 -4.5826 1.00000
103 -4.5769 1.00000
104 -4.5671 1.00000
105 -4.5467 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71190
E6 (eV) : -19.9389
E8 (eV) : -17.7730
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388395.47516387665.85951************ -406.51948 -67.37989 50.97825
Hartree398678.66739398078.74889************ -252.80541 -39.53886 86.27413
E(xc) -2990.67963 -2991.08286 -3010.45351 -0.56790 -0.09617 -0.15691
Local ************************805210.23181 637.49926 108.15032 -134.15766
n-local 306.50993 307.64739 244.61716 -0.77861 -0.74036 -0.93724
augment 3336.12609 3335.80505 3451.56836 0.88577 -0.19700 -0.57765
Kinetic 9847.82914 9851.17644 10186.56340 22.34410 -2.19370 -2.33480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68623 -39.62983 -26.66857 0.02380 0.01408 -0.02285
-------------------------------------------------------------------------------------
Total -66.09212 -65.38991 2.72647 0.08153 -1.98158 -0.93473
in kB -34.23949 -33.87570 1.41247 0.04224 -1.02657 -0.48424
external pressure = -22.23 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.147E+00 -.600E+01 0.108E+04 0.138E+00 0.594E+01 -.108E+04 0.518E-02 0.651E-01 -.379E+00 0.187E-02 -.153E-02 -.973E-01
0.353E+01 0.115E+01 0.108E+04 -.354E+01 -.116E+01 -.108E+04 0.900E-02 0.227E-01 -.282E+00 0.140E-02 0.219E-03 -.974E-01
0.294E+01 -.403E+01 0.107E+04 -.298E+01 0.399E+01 -.107E+04 0.421E-01 0.380E-01 -.348E+00 0.775E-03 -.115E-02 -.969E-01
-.371E+01 0.417E+01 0.106E+04 0.365E+01 -.417E+01 -.106E+04 0.671E-01 -.596E-02 -.416E+00 -.215E-03 0.221E-02 -.978E-01
0.397E+00 0.103E+01 0.106E+04 -.443E+00 -.105E+01 -.106E+04 0.516E-01 0.122E-01 -.417E+00 -.711E-03 0.504E-03 -.971E-01
0.107E+01 0.645E+01 0.106E+04 -.112E+01 -.647E+01 -.106E+04 0.438E-01 0.239E-01 -.368E+00 0.173E-03 0.137E-02 -.976E-01
-.375E+00 -.275E+01 0.106E+04 0.358E+00 0.271E+01 -.106E+04 0.206E-01 0.389E-01 -.447E+00 0.907E-03 -.205E-04 -.977E-01
0.140E+02 0.185E+02 -.762E+03 -.138E+02 -.184E+02 0.763E+03 -.244E+00 -.106E+00 -.643E-01 0.370E-03 0.384E-03 -.101E+00
0.146E+02 -.595E+01 -.738E+03 -.146E+02 0.593E+01 0.738E+03 0.376E-01 0.260E-01 0.377E+00 0.150E-03 0.297E-03 -.101E+00
0.884E+01 0.855E+01 -.784E+03 -.879E+01 -.855E+01 0.784E+03 -.237E-01 0.883E-02 0.298E+00 -.371E-03 0.643E-03 -.101E+00
0.152E+01 -.500E+01 -.773E+03 -.155E+01 0.499E+01 0.773E+03 0.474E-01 0.119E-01 0.424E+00 -.143E-02 0.499E-03 -.100E+00
0.180E+01 0.149E+02 -.783E+03 -.182E+01 -.149E+02 0.783E+03 0.219E-01 0.257E-01 0.363E+00 -.581E-03 -.588E-03 -.100E+00
-.412E+01 -.460E+01 -.786E+03 0.413E+01 0.461E+01 0.786E+03 -.155E-01 0.164E-02 0.441E+00 -.107E-02 -.117E-02 -.999E-01
0.223E+01 0.577E+01 -.787E+03 -.225E+01 -.581E+01 0.787E+03 0.243E-01 0.659E-01 0.424E+00 0.390E-03 -.140E-02 -.101E+00
0.679E+01 -.542E+01 -.775E+03 -.677E+01 0.548E+01 0.775E+03 -.147E-01 -.622E-01 0.456E+00 -.936E-03 -.691E-03 -.993E-01
-.155E+02 -.949E+01 -.749E+03 0.155E+02 0.947E+01 0.749E+03 0.126E-01 0.480E-01 0.277E+00 -.290E-03 0.925E-03 -.101E+00
-.938E+01 0.139E+02 -.741E+03 0.944E+01 -.140E+02 0.741E+03 -.631E-01 0.919E-01 0.304E+00 0.559E-03 0.163E-02 -.102E+00
-.180E+01 -.107E+02 -.712E+03 0.186E+01 0.108E+02 0.712E+03 -.449E-01 -.251E-01 0.309E+00 0.158E-02 0.705E-03 -.102E+00
-.103E+02 0.544E+01 -.768E+03 0.103E+02 -.558E+01 0.767E+03 -.298E-01 0.147E+00 0.481E+00 -.619E-03 0.173E-02 -.101E+00
-.680E+01 -.147E+02 -.755E+03 0.676E+01 0.148E+02 0.755E+03 0.461E-01 -.117E+00 0.544E+00 0.109E-02 -.176E-02 -.101E+00
-.138E+01 -.929E+00 -.791E+03 0.139E+01 0.945E+00 0.791E+03 -.722E-02 -.183E-03 0.335E+00 0.542E-03 -.475E-03 -.100E+00
0.401E+01 -.162E+02 -.756E+03 -.404E+01 0.163E+02 0.756E+03 0.363E-01 -.962E-01 0.468E+00 0.907E-03 -.119E-02 -.100E+00
-.276E+01 0.725E+01 -.785E+03 0.277E+01 -.725E+01 0.785E+03 -.141E-01 0.690E-02 0.381E+00 -.352E-03 0.383E-03 -.997E-01
0.138E+02 0.523E+02 -.237E+04 -.147E+02 -.531E+02 0.237E+04 0.878E+00 0.810E+00 0.296E+01 0.848E-03 0.136E-02 -.378E-01
0.223E+02 0.598E+02 -.261E+04 -.224E+02 -.602E+02 0.261E+04 0.126E+00 0.462E+00 0.913E+00 0.181E-03 -.104E-02 -.347E-01
0.654E+02 0.494E+02 -.252E+04 -.662E+02 -.499E+02 0.251E+04 0.761E+00 0.606E+00 0.233E+01 -.382E-03 0.110E-02 -.347E-01
-.172E+02 0.655E+02 -.259E+04 0.173E+02 -.658E+02 0.259E+04 -.683E-01 0.274E+00 0.748E+00 0.264E-03 -.630E-03 -.354E-01
0.202E+02 -.776E+02 -.246E+04 -.201E+02 0.784E+02 0.246E+04 -.929E-01 -.788E+00 0.130E+01 0.381E-03 0.621E-03 -.380E-01
0.875E+01 -.214E+02 -.263E+04 -.881E+01 0.214E+02 0.263E+04 0.639E-01 -.951E-02 0.801E+00 -.296E-03 -.756E-03 -.341E-01
0.448E+02 -.326E+02 -.258E+04 -.451E+02 0.328E+02 0.258E+04 0.342E+00 -.240E+00 0.104E+01 -.773E-03 0.554E-03 -.358E-01
0.494E+01 0.836E+01 -.264E+04 -.495E+01 -.838E+01 0.264E+04 0.333E-01 0.479E-01 0.909E+00 -.250E-03 -.134E-02 -.347E-01
0.154E+02 0.217E+02 -.264E+04 -.154E+02 -.218E+02 0.264E+04 0.374E-01 0.138E+00 0.905E+00 -.465E-03 -.661E-03 -.339E-01
0.556E+01 0.110E+02 -.262E+04 -.558E+01 -.110E+02 0.262E+04 0.339E-01 0.274E-01 0.927E+00 -.877E-03 0.132E-02 -.345E-01
-.210E+02 0.199E+02 -.264E+04 0.210E+02 -.200E+02 0.264E+04 -.157E-01 0.112E+00 0.843E+00 0.153E-04 -.201E-04 -.342E-01
-.724E+02 0.185E+02 -.251E+04 0.731E+02 -.187E+02 0.251E+04 -.759E+00 0.208E+00 0.788E+00 0.500E-03 0.169E-02 -.378E-01
-.895E+01 -.146E+02 -.264E+04 0.904E+01 0.147E+02 0.264E+04 -.891E-01 -.101E+00 0.846E+00 0.923E-04 -.188E-02 -.351E-01
-.396E+02 -.770E+02 -.249E+04 0.401E+02 0.777E+02 0.249E+04 -.489E+00 -.687E+00 0.296E+00 0.850E-03 0.396E-03 -.389E-01
-.468E+01 -.422E+02 -.263E+04 0.469E+01 0.423E+02 0.263E+04 0.452E-02 -.116E+00 0.801E+00 0.458E-03 -.109E-02 -.346E-01
-.286E+02 -.283E+02 -.263E+04 0.287E+02 0.284E+02 0.262E+04 -.418E-01 -.117E-01 0.853E+00 -.456E-03 0.249E-03 -.355E-01
-.657E+02 0.663E+02 -.302E+03 0.716E+02 -.722E+02 0.304E+03 -.575E+01 0.574E+01 -.177E+01 0.357E-03 -.202E-03 0.165E-02
-.514E+02 -.817E+02 -.294E+03 0.557E+02 0.892E+02 0.292E+03 -.410E+01 -.694E+01 0.125E+01 0.242E-03 0.509E-03 0.150E-02
-.467E+02 0.217E+02 -.302E+03 0.552E+02 -.243E+02 0.302E+03 -.805E+01 0.246E+01 -.253E+00 -.134E-03 0.744E-04 0.192E-02
0.167E+02 -.941E+02 -.307E+03 -.168E+02 0.102E+03 0.306E+03 0.600E-01 -.810E+01 0.178E+00 -.221E-03 0.379E-03 0.213E-02
0.287E+01 -.249E+00 -.177E+04 -.435E+02 -.361E+01 0.177E+04 0.398E+02 0.325E+01 -.173E+01 0.113E-03 0.138E-02 0.102E-01
0.170E+03 0.131E+02 -.184E+04 -.207E+03 -.402E+02 0.184E+04 0.371E+02 0.271E+02 -.226E+01 -.166E-02 0.700E-03 0.132E-01
-.299E+03 0.651E+02 -.154E+04 0.345E+03 -.678E+02 0.152E+04 -.455E+02 0.285E+01 0.164E+02 0.467E-02 -.261E-03 0.139E-01
0.151E+03 -.214E+03 -.155E+04 -.180E+03 0.254E+03 0.155E+04 0.292E+02 -.402E+02 0.395E+00 -.281E-02 0.413E-02 0.159E-01
0.656E+02 0.215E+03 -.161E+04 -.695E+02 -.222E+03 0.162E+04 0.379E+01 0.705E+01 -.343E+01 -.153E-03 -.826E-03 0.165E-01
-----------------------------------------------------------------------------------------------
-.472E+02 0.609E+01 -.471E+01 0.171E-12 -.369E-12 0.216E-10 0.472E+02 -.610E+01 0.881E+01 0.409E-03 0.564E-02 -.410E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00658 6.36841 0.01938 0.006218 0.001461 -0.013604
9.62224 8.76829 0.01184 0.004803 -0.004719 0.000300
8.23825 6.36920 0.01911 -0.005336 -0.006128 -0.036449
6.84949 8.76955 0.01830 -0.003074 -0.000134 -0.022036
12.39339 3.96640 0.02210 0.002974 -0.004552 -0.014632
11.01021 1.56492 0.02859 -0.003139 -0.003354 -0.018781
9.62352 3.96665 0.02087 -0.000594 -0.007705 -0.026184
2.69623 1.56855 0.02489 -0.003039 -0.000522 -0.001446
15.16381 8.76831 0.02122 -0.001137 -0.002190 -0.018555
13.77580 6.36805 0.01572 0.002545 0.000592 -0.014848
12.39245 8.76663 0.01821 0.001353 -0.003676 -0.004005
5.46306 6.36896 0.01352 -0.006239 -0.004748 -0.033578
8.23589 1.56282 0.02440 -0.002037 -0.006073 -0.015208
6.85131 3.96469 0.01602 -0.003089 -0.003404 -0.016458
5.46304 1.56525 0.02789 0.009734 0.000024 0.005932
4.07754 3.96441 0.02364 0.002172 0.000129 -0.011815
12.39302 7.16408 2.31577 0.007581 0.001048 0.003182
11.01060 4.76307 2.31488 0.017934 -0.003949 -0.029408
9.62584 7.16642 2.31351 -0.000409 0.007046 -0.027838
13.78071 4.76311 2.31374 0.011545 0.006240 -0.008826
11.01014 9.56368 2.31842 0.003386 0.000340 0.005971
4.09084 2.36856 2.33675 0.001745 0.011182 -0.005546
8.24232 9.57015 2.31014 0.001693 0.020191 -0.013040
12.40554 2.36531 2.32392 0.011264 0.008178 -0.003029
8.24017 4.76030 2.30680 0.001029 0.013458 -0.043383
6.85099 7.16575 2.30138 -0.002233 0.009961 -0.035618
5.46780 4.76147 2.30522 -0.006273 0.006452 -0.003986
15.16338 7.16340 2.30621 0.003335 0.000829 -0.011644
9.62437 2.36174 2.31620 0.008114 -0.004289 -0.025412
13.77758 9.56567 2.32149 0.005346 -0.003549 -0.009389
6.85144 2.36431 2.32165 -0.004792 0.003468 -0.006642
16.55303 9.56783 2.31977 0.005186 0.000897 -0.011914
5.47503 3.16657 4.59327 0.011201 0.024807 0.025750
4.07615 5.56177 4.55126 0.010838 0.007409 0.016518
2.70125 3.16147 4.59078 0.031266 0.018002 0.020120
12.39149 5.55688 4.57130 0.017425 0.003091 -0.004390
6.84813 0.76059 4.58588 0.009390 0.005941 -0.008566
11.00940 7.96260 4.57864 0.003030 0.013985 -0.002887
4.08136 0.76339 4.58365 0.010671 0.023828 0.004203
13.78195 7.96997 4.56934 0.005041 -0.000874 0.000588
9.63288 5.55850 4.56169 0.005800 0.027219 -0.050525
8.24897 3.15199 4.56111 -0.008829 0.029264 -0.042016
6.86083 5.57057 4.53587 0.010589 0.001542 -0.001152
11.02291 3.14794 4.56804 0.011923 0.009002 -0.029774
8.23653 7.98540 4.55090 0.004243 0.010060 -0.024315
1.31410 0.76721 4.58419 0.003261 0.014622 -0.012144
5.46598 7.97958 4.55601 0.008106 -0.007441 -0.015418
9.62735 0.76251 4.58265 -0.002689 0.007357 -0.013682
6.84339 3.96074 6.80997 0.031497 -0.011355 0.050957
5.45706 1.54366 6.89308 0.022130 0.042604 -0.009806
4.05002 3.97465 6.87734 0.054743 0.030807 0.055014
8.24003 1.54900 6.87748 0.010904 0.033293 -0.024114
5.47015 6.39575 6.79417 0.021821 -0.005447 0.023251
15.16473 8.76574 6.88601 0.004242 0.018936 -0.029278
13.76473 6.37616 6.84519 0.035816 0.002892 0.018445
12.39303 8.76111 6.88695 0.019027 0.024300 -0.011838
2.69165 1.55692 6.89448 0.010685 0.018446 -0.006371
12.39211 3.95955 6.88607 0.013144 0.015268 -0.033481
11.01282 1.55493 6.89052 -0.006206 0.021457 -0.021160
9.66140 3.95531 6.83169 0.003164 0.032405 -0.064561
9.62953 8.77263 6.88493 -0.007072 -0.000597 -0.034687
8.27337 6.40961 6.80425 -0.019895 -0.011613 -0.020748
6.85603 8.77431 6.88125 0.013557 -0.004840 -0.049813
11.01668 6.36426 6.88541 -0.008790 0.020370 -0.050680
8.20568 3.82674 9.25554 0.184271 -0.168464 -0.124765
8.02396 5.31107 8.89696 0.197117 0.596636 -0.200489
5.54999 4.75320 9.41681 0.427192 -0.070405 0.006377
4.63681 5.99095 9.36244 -0.100312 -0.084892 -0.047862
7.51795 4.48979 9.05042 -0.799998 -0.607416 0.179429
4.61411 5.01172 9.38834 -0.448840 0.006788 0.151966
8.77547 3.87344 11.23628 -0.319684 0.150515 0.444203
6.61469 5.11927 11.73800 0.590398 -0.349513 0.065607
7.41875 3.90496 11.77800 -0.126744 0.079506 0.339985
-----------------------------------------------------------------------------------
total drift: 0.000379 -0.000233 -0.003107
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8839873994 eV
energy without entropy= -454.8843529665 energy(sigma->0) = -454.88410926
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.215 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.202 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.376 0.214 7.201 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.275 7.197 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.274 7.199 7.838
28 0.365 0.273 7.198 7.837
29 0.366 0.274 7.198 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.274 7.195 7.835
33 0.367 0.277 7.187 7.832
34 0.366 0.273 7.200 7.840
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.836
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.368 0.276 7.200 7.843
44 0.367 0.275 7.199 7.841
45 0.367 0.274 7.202 7.842
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.197 7.839
48 0.365 0.273 7.200 7.838
49 0.360 0.228 7.200 7.789
50 0.374 0.212 7.210 7.795
51 0.361 0.212 7.206 7.779
52 0.375 0.213 7.209 7.797
53 0.376 0.219 7.218 7.812
54 0.375 0.215 7.203 7.794
55 0.377 0.217 7.207 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.216 7.203 7.795
59 0.376 0.215 7.202 7.793
60 0.378 0.217 7.218 7.813
61 0.377 0.218 7.199 7.795
62 0.383 0.222 7.221 7.826
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.203 7.795
65 1.166 0.647 0.362 2.174
66 1.169 0.662 0.361 2.192
67 1.183 0.666 0.359 2.209
68 1.174 0.628 0.349 2.151
69 0.148 0.643 0.000 0.790
70 0.148 0.638 0.000 0.786
71 0.155 0.622 0.000 0.778
72 0.156 0.620 0.000 0.776
73 0.523 0.694 0.108 1.324
--------------------------------------------------
tot 29.52 21.47 462.41 513.40
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 -0.000 -0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 -0.000 -0.000 0.000 0.000
41 -0.000 -0.000 0.000 0.000
42 -0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 -0.000 -0.000 0.000 0.000
45 -0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 -0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 -0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 -0.000 0.000 0.000 0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 0.000 -0.000 0.000 0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 -0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5963.323
User time (sec): 4841.954
System time (sec): 1121.369
Elapsed time (sec): 5965.409
Maximum memory used (kb): 212332.
Average memory used (kb): N/A
Minor page faults: 164036
Major page faults: 8
Voluntary context switches: 3270