iterations/neb0_image02_iter56_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 21:00:45
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 6 2.77 3 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 10 2.77 4 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 0.411 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 17 2.77 25 2.77 44 2.77 29 2.77 24 2.77
19 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 2.78
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 18 2.77 28 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 2.77 24 2.77 21 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 22 2.77 35 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 31 2.77 29 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 2.78 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 22 2.76 34 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 2.77 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 28 2.77 48 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 37 2.77
33 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 2.77 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 2.78 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 30 2.77 42 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 41 2.77 17 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 35 2.77 37 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 2.78 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 2.77 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 0.412 0.234- 33 2.72 66 2.75 42 2.77 52 2.79 50 2.79 43 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 2.75 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 0.910 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 2.75 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 2.37 61 2.73 64 2.75 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 2.75 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 0.97 66 1.54
66 0.447 0.553 0.306- 69 0.98 65 1.54 62 2.37 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 0.445 0.467 0.312- 65 0.97 66 0.98
70 0.155 0.522 0.323- 67 0.97 68 0.98
71 0.590 0.403 0.387-
72 0.331 0.533 0.404-
73 0.466 0.406 0.406-
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)
0.661120130 0.663267910 0.000660120
0.411286540 0.913209120 0.000405970
0.411380370 0.663340560 0.000641050
0.161115090 0.913349290 0.000621150
0.911281300 0.413097240 0.000754020
0.911584100 0.162977820 0.000976010
0.661443920 0.413113270 0.000707780
0.161504180 0.163354310 0.000857870
0.911102820 0.913212290 0.000721240
0.910907300 0.663230340 0.000531400
0.661228840 0.913037420 0.000622830
0.161072200 0.663316500 0.000446000
0.661458440 0.162753560 0.000832690
0.411497980 0.412912270 0.000542050
0.411242820 0.163017870 0.000961950
0.161331280 0.412888590 0.000807640
0.744741740 0.746137860 0.079714010
0.745109530 0.496060440 0.079669980
0.495021050 0.746386880 0.079620740
0.994929650 0.496083820 0.079634890
0.495049900 0.996049750 0.079807690
0.245631080 0.246689530 0.080432100
0.245045420 0.996761100 0.079512060
0.995768300 0.246349430 0.079992480
0.495327770 0.495790630 0.079384030
0.244755740 0.746318300 0.079197970
0.245208310 0.495906570 0.079343510
0.994646310 0.746063790 0.079377410
0.745104870 0.245957350 0.079719130
0.744561520 0.996249710 0.079909120
0.494843360 0.246243840 0.079916800
0.994780930 0.996482780 0.079849140
0.328912020 0.329808440 0.158111930
0.078013530 0.579261060 0.156661100
0.079020190 0.329279590 0.158023450
0.828320500 0.578746570 0.157351790
0.578070310 0.079209900 0.157851210
0.578345660 0.829311900 0.157607680
0.328360630 0.079550290 0.157782750
0.828046680 0.830068030 0.157286010
0.579392450 0.578952520 0.156988960
0.579870520 0.328306170 0.156975200
0.328724470 0.580183150 0.156115190
0.830329290 0.327839090 0.157227290
0.327040680 0.831725830 0.156627610
0.078556620 0.079927710 0.157794850
0.077486130 0.831058260 0.156819920
0.828635210 0.079412650 0.157741150
0.411032680 0.412495190 0.234427380
0.411807090 0.160839580 0.237261330
0.158346490 0.413985130 0.236730940
0.662519990 0.161383010 0.236711040
0.160341350 0.666098820 0.233857110
0.911315230 0.912967250 0.237008970
0.909533660 0.664070450 0.235617460
0.661577520 0.912496110 0.237050980
0.161681100 0.162181630 0.237312870
0.911539520 0.412399220 0.237008320
0.912323990 0.161966190 0.237172350
0.665423920 0.411988520 0.235107480
0.411696810 0.913694910 0.236971790
0.412421160 0.667541730 0.234176800
0.161464140 0.913850450 0.236837610
0.662228000 0.662872490 0.236981860
0.540564000 0.399005350 0.318635490
0.446948800 0.553430260 0.306078670
0.253065270 0.495152130 0.324153540
0.106108080 0.624036560 0.322263530
0.444643650 0.467254500 0.311563430
0.155174590 0.522015660 0.323242760
0.589911460 0.403164940 0.386781240
0.330625020 0.532699450 0.404093560
0.465662970 0.406478630 0.405597960
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)
0.66112013 0.66326791 0.00066012
0.41128654 0.91320912 0.00040597
0.41138037 0.66334056 0.00064105
0.16111509 0.91334929 0.00062115
0.91128130 0.41309724 0.00075402
0.91158410 0.16297782 0.00097601
0.66144392 0.41311327 0.00070778
0.16150418 0.16335431 0.00085787
0.91110282 0.91321229 0.00072124
0.91090730 0.66323034 0.00053140
0.66122884 0.91303742 0.00062283
0.16107220 0.66331650 0.00044600
0.66145844 0.16275356 0.00083269
0.41149798 0.41291227 0.00054205
0.41124282 0.16301787 0.00096195
0.16133128 0.41288859 0.00080764
0.74474174 0.74613786 0.07971401
0.74510953 0.49606044 0.07966998
0.49502105 0.74638688 0.07962074
0.99492965 0.49608382 0.07963489
0.49504990 0.99604975 0.07980769
0.24563108 0.24668953 0.08043210
0.24504542 0.99676110 0.07951206
0.99576830 0.24634943 0.07999248
0.49532777 0.49579063 0.07938403
0.24475574 0.74631830 0.07919797
0.24520831 0.49590657 0.07934351
0.99464631 0.74606379 0.07937741
0.74510487 0.24595735 0.07971913
0.74456152 0.99624971 0.07990912
0.49484336 0.24624384 0.07991680
0.99478093 0.99648278 0.07984914
0.32891202 0.32980844 0.15811193
0.07801353 0.57926106 0.15666110
0.07902019 0.32927959 0.15802345
0.82832050 0.57874657 0.15735179
0.57807031 0.07920990 0.15785121
0.57834566 0.82931190 0.15760768
0.32836063 0.07955029 0.15778275
0.82804668 0.83006803 0.15728601
0.57939245 0.57895252 0.15698896
0.57987052 0.32830617 0.15697520
0.32872447 0.58018315 0.15611519
0.83032929 0.32783909 0.15722729
0.32704068 0.83172583 0.15662761
0.07855662 0.07992771 0.15779485
0.07748613 0.83105826 0.15681992
0.82863521 0.07941265 0.15774115
0.41103268 0.41249519 0.23442738
0.41180709 0.16083958 0.23726133
0.15834649 0.41398513 0.23673094
0.66251999 0.16138301 0.23671104
0.16034135 0.66609882 0.23385711
0.91131523 0.91296725 0.23700897
0.90953366 0.66407045 0.23561746
0.66157752 0.91249611 0.23705098
0.16168110 0.16218163 0.23731287
0.91153952 0.41239922 0.23700832
0.91232399 0.16196619 0.23717235
0.66542392 0.41198852 0.23510748
0.41169681 0.91369491 0.23697179
0.41242116 0.66754173 0.23417680
0.16146414 0.91385045 0.23683761
0.66222800 0.66287249 0.23698186
0.54056400 0.39900535 0.31863549
0.44694880 0.55343026 0.30607867
0.25306527 0.49515213 0.32415354
0.10610808 0.62403656 0.32226353
0.44464365 0.46725450 0.31156343
0.15517459 0.52201566 0.32324276
0.58991146 0.40316494 0.38678124
0.33062502 0.53269945 0.40409356
0.46566297 0.40647863 0.40559796
position of ions in cartesian coordinates (Angst):
11.00656438 6.36839109 0.01917808
9.62222098 8.76821075 0.01179441
8.23812755 6.36908864 0.01862405
6.84937234 8.76955660 0.01804591
12.39326762 3.96636825 0.02190610
11.01010039 1.56483750 0.02835544
9.62343462 3.96652217 0.02056272
2.69612693 1.56845238 0.02492319
15.16365130 8.76824119 0.02095376
13.77572130 6.36803036 0.01543845
12.39235427 8.76656217 0.01809471
5.46285270 6.36885763 0.01295738
8.23573922 1.56268426 0.02419165
6.85119493 3.96459226 0.01574786
5.46308903 1.56522204 0.02794697
4.07749065 3.96436489 0.02346389
12.39305412 7.16406994 2.31588422
11.01084025 4.76294245 2.31460504
9.62580641 7.16646092 2.31317450
13.78070036 4.76316693 2.31358559
11.01011975 9.56360809 2.31860585
4.09079797 2.36859854 2.33674646
8.24228860 9.57043814 2.31001708
12.40560844 2.36533306 2.32397444
8.24003936 4.76035186 2.30629750
6.85075996 7.16580244 2.30089201
5.46763281 4.76146506 2.30512030
15.16331031 7.16335876 2.30610518
9.62435476 2.36156849 2.31603297
13.77753842 9.56552801 2.32155263
6.85131875 2.36431923 2.32177576
16.55298783 9.56776584 2.31981007
5.47489083 3.16666779 4.59353285
4.07603252 5.56179625 4.55138274
2.70143363 3.16159002 4.59096229
12.39175827 5.55685635 4.57144895
6.84810337 0.76053675 4.58595830
11.00930862 7.96266853 4.57888317
4.08148424 0.76380502 4.58396937
13.78191025 7.96992854 4.56953788
9.63305972 5.55883379 4.56090786
8.24891468 3.15224369 4.56050810
6.86075102 5.57064973 4.53552273
11.02313660 3.14775901 4.56783192
8.23649712 7.98584596 4.55040977
1.31402455 0.76742883 4.58432091
5.46601032 7.97943627 4.55599684
9.62721511 0.76248346 4.58276079
6.84372413 3.96058765 6.81068070
5.45726980 1.54430711 6.89301378
4.05047720 3.97489336 6.87760467
8.23991094 1.54952487 6.87702653
5.47017349 6.39557217 6.79411298
15.16464790 8.76588843 6.88568211
13.76514900 6.37609670 6.84525539
12.39321933 8.76136476 6.88690261
2.69158773 1.55719285 6.89451114
12.39226104 3.95966619 6.88566323
11.01269556 1.55512429 6.89042870
9.66132548 3.95572284 6.83043924
9.62946255 8.77287508 6.88460195
8.27295565 6.40942633 6.80340075
6.85602038 8.77436851 6.88070369
11.01665523 6.36459445 6.88489450
8.20504458 3.83106446 9.25712936
8.02318896 5.31378087 8.89232346
5.55055993 4.75422128 9.41744202
4.63572468 5.99170985 9.36253267
7.51992103 4.48636116 9.05166896
4.61417244 5.01215244 9.39098166
8.77521338 3.87100291 11.23692773
6.61859873 5.11473324 11.73989237
7.41605216 3.90281943 11.78359882
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4637 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4223861E+04 (-0.2538535E+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] -14396.825132
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 = 1353.65742002
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -403175.04359819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67442198
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00303686
eigenvalues EBANDS = 2466.08870692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.86115839 eV
energy without entropy = 4223.86419525 energy(sigma->0) = 4223.86217068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4328119E+04 (-0.3924933E+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] -14396.825132
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 = 1353.65742002
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -403175.04359819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67442198
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00354039
eigenvalues EBANDS = -1862.03697479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.25794607 eV
energy without entropy = -104.26148646 energy(sigma->0) = -104.25912620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3228817E+03 (-0.3014828E+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] -14396.825132
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 = 1353.65742002
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -403175.04359819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67442198
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01183689
eigenvalues EBANDS = -2184.92698522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.13966000 eV
energy without entropy = -427.15149689 energy(sigma->0) = -427.14360563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8482470E+01 (-0.8384339E+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] -14396.825132
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 = 1353.65742002
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -403175.04359819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67442198
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01334919
eigenvalues EBANDS = -2193.41096710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.62212958 eV
energy without entropy = -435.63547877 energy(sigma->0) = -435.62657931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2916166E+00 (-0.2908442E+00)
number of electron 674.0000009 magnetization 69.8757319
augmentation part 188.3587169 magnetization 53.6009291
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.825132
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) = 0.99414E+01 rms(broyden)= 0.99410E+01
rms(prec ) = 0.10017E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742002
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -403175.04359819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67442198
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01343052
eigenvalues EBANDS = -2193.70266507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.91374622 eV
energy without entropy = -435.92717674 energy(sigma->0) = -435.91822306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4724252E+02 (-0.1113249E+02)
number of electron 674.0000009 magnetization 67.1496244
augmentation part 199.3166153 magnetization 50.3302783
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.802047 electrons x Angstroem
Tr[quadrupol] -14383.416041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018819 eV
added-field ion interaction 9.119208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72647E+01 rms(broyden)= 0.72641E+01
rms(prec ) = 0.77788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.75265953
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402334.13911918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07617301
PAW double counting = 52066.69793114 -50358.67121220
entropy T*S EENTRO = 0.01441382
eigenvalues EBANDS = -2911.03739104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.67122411 eV
energy without entropy = -388.68563793 energy(sigma->0) = -388.67602871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11301
total energy-change (2. order) :-0.4025616E+03 (-0.4274889E+02)
number of electron 674.0000008 magnetization 65.6066620
augmentation part 181.7403565 magnetization 47.4291285
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.322536 electrons x Angstroem
Tr[quadrupol] -14391.007979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.169447 eV
added-field ion interaction -317.118652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14791E+02 rms(broyden)= 0.14791E+02
rms(prec ) = 0.19895E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
1.0612 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1035.36417229
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -403138.95412273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.05968816
PAW double counting = 55984.71558894 -54309.76629527
entropy T*S EENTRO = -0.00800243
eigenvalues EBANDS = -2140.27917508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.23282530 eV
energy without entropy = -791.22482287 energy(sigma->0) = -791.23015782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10043
total energy-change (2. order) : 0.2935001E+03 (-0.1144630E+02)
number of electron 674.0000009 magnetization 62.7937911
augmentation part 195.9737160 magnetization 50.6270853
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.456275 electrons x Angstroem
Tr[quadrupol] -14398.808786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.176503 eV
added-field ion interaction 108.541929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91199E+01 rms(broyden)= 0.91196E+01
rms(prec ) = 0.10277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
1.3947 0.3255 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1462.01769735
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402869.41005031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09901206
PAW double counting = 57930.37409952 -56279.94033184
entropy T*S EENTRO = -0.01690485
eigenvalues EBANDS = -2518.49156212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.73271938 eV
energy without entropy = -497.71581452 energy(sigma->0) = -497.72708443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.7975544E+02 (-0.6609989E+01)
number of electron 674.0000009 magnetization 60.3437119
augmentation part 200.6607249 magnetization 49.0405915
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.232492 electrons x Angstroem
Tr[quadrupol] -14375.850768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001581 eV
added-field ion interaction -8.192757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57050E+01 rms(broyden)= 0.57049E+01
rms(prec ) = 0.75496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
1.6815 0.6456 0.3802 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.45793236
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402243.69512650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.83454852
PAW double counting = 60675.00577095 -59054.23212375
entropy T*S EENTRO = -0.01866007
eigenvalues EBANDS = -2922.96494216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.97727984 eV
energy without entropy = -417.95861977 energy(sigma->0) = -417.97105981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) : 0.2033105E+02 (-0.4109459E+01)
number of electron 674.0000009 magnetization 58.5473522
augmentation part 199.7585862 magnetization 44.1481377
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.549300 electrons x Angstroem
Tr[quadrupol] -14404.408256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.190125 eV
added-field ion interaction -89.834311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43661E+01 rms(broyden)= 0.43656E+01
rms(prec ) = 0.63700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6979
1.8095 0.6027 0.6027 0.3497 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.62783438
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402951.45743982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10727916
PAW double counting = 61130.38354891 -59502.17905506
entropy T*S EENTRO = -0.02015778
eigenvalues EBANDS = -2121.74356024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.64622964 eV
energy without entropy = -397.62607187 energy(sigma->0) = -397.63951039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) : 0.6753433E+01 (-0.2553463E+01)
number of electron 674.0000009 magnetization 56.8527722
augmentation part 199.2578334 magnetization 40.6478182
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.899330 electrons x Angstroem
Tr[quadrupol] -14418.183763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023661 eV
added-field ion interaction -42.424348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46599E+01 rms(broyden)= 0.46597E+01
rms(prec ) = 0.58596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
2.1046 0.7083 0.4433 0.4433 0.1268 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.20426126
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -403205.28943986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.31679869
PAW double counting = 61573.97945960 -59946.99491848
entropy T*S EENTRO = -0.01073186
eigenvalues EBANDS = -1910.73354647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.89279631 eV
energy without entropy = -390.88206445 energy(sigma->0) = -390.88921902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9988
total energy-change (2. order) : 0.1597147E+02 (-0.7856398E+00)
number of electron 674.0000009 magnetization 55.8428815
augmentation part 200.3419188 magnetization 39.4479936
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.237544 electrons x Angstroem
Tr[quadrupol] -14410.947784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001651 eV
added-field ion interaction -11.205704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30641E+01 rms(broyden)= 0.30634E+01
rms(prec ) = 0.39131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.0782 0.5862 0.5862 0.4090 0.4090 0.1260 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.44491629
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -403021.74878617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70205424
PAW double counting = 62283.03134592 -60665.01989015
entropy T*S EENTRO = 0.00279569
eigenvalues EBANDS = -2099.96908493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.92132830 eV
energy without entropy = -374.92412399 energy(sigma->0) = -374.92226020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) : 0.3740439E+00 (-0.3537657E+00)
number of electron 674.0000009 magnetization 55.2112445
augmentation part 200.7988273 magnetization 39.3924218
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.045518 electrons x Angstroem
Tr[quadrupol] -14405.456938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 1.739810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24618E+01 rms(broyden)= 0.24618E+01
rms(prec ) = 0.31484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
2.0837 0.4799 0.4799 0.5377 0.4320 0.4156 0.1262 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39201997
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402887.51967487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43629308
PAW double counting = 62197.54069872 -60579.72592512
entropy T*S EENTRO = -0.00191907
eigenvalues EBANDS = -2244.30409791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.54728439 eV
energy without entropy = -374.54536531 energy(sigma->0) = -374.54664470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10111
total energy-change (2. order) : 0.1700122E+01 (-0.1352319E+00)
number of electron 674.0000009 magnetization 53.8409192
augmentation part 200.9267970 magnetization 37.9361359
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.109975 electrons x Angstroem
Tr[quadrupol] -14402.360879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction 4.859737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16400E+01 rms(broyden)= 0.16399E+01
rms(prec ) = 0.19970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
2.1106 0.6808 0.6808 0.5364 0.4659 0.4659 0.1261 0.2443 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.51165379
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402822.77615940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.11329081
PAW double counting = 62189.06631258 -60571.28592109
entropy T*S EENTRO = -0.01271340
eigenvalues EBANDS = -2309.09894698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.84716287 eV
energy without entropy = -372.83444946 energy(sigma->0) = -372.84292506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) :-0.3030829E+01 (-0.1410660E+00)
number of electron 674.0000009 magnetization 52.1265702
augmentation part 201.0505269 magnetization 36.5630558
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.248532 electrons x Angstroem
Tr[quadrupol] -14396.453967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001807 eV
added-field ion interaction 8.016435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11825E+01 rms(broyden)= 0.11824E+01
rms(prec ) = 0.12339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
2.1043 0.8753 0.8753 0.5433 0.5433 0.3568 0.3568 0.1261 0.2494 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.66689886
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402710.10881514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85042221
PAW double counting = 62239.03363118 -60621.74545357
entropy T*S EENTRO = -0.00834299
eigenvalues EBANDS = -2424.20165347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.87799212 eV
energy without entropy = -375.86964913 energy(sigma->0) = -375.87521112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10406
total energy-change (2. order) :-0.4901748E+01 (-0.1050779E+00)
number of electron 674.0000009 magnetization 49.1769633
augmentation part 201.0938054 magnetization 33.6397834
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.392970 electrons x Angstroem
Tr[quadrupol] -14393.703478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004518 eV
added-field ion interaction 24.400025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12305E+01 rms(broyden)= 0.12305E+01
rms(prec ) = 0.14467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6538
2.0105 1.1165 1.1165 0.6347 0.6347 0.3905 0.3905 0.1261 0.3249 0.2593
0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.04777863
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402649.67478062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.75193707
PAW double counting = 62222.68859301 -60604.57479210
entropy T*S EENTRO = -0.00762649
eigenvalues EBANDS = -2503.64617013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.77973981 eV
energy without entropy = -380.77211332 energy(sigma->0) = -380.77719765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11428
total energy-change (2. order) :-0.6321326E+01 (-0.2177886E+00)
number of electron 674.0000009 magnetization 46.6336066
augmentation part 200.7361704 magnetization 31.9831392
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.543781 electrons x Angstroem
Tr[quadrupol] -14393.394240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008651 eV
added-field ion interaction 38.631375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10766E+01 rms(broyden)= 0.10766E+01
rms(prec ) = 0.11983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
1.7597 1.7597 0.9825 0.6726 0.6726 0.6155 0.3765 0.3765 0.1261 0.2630
0.2322 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.27499533
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402650.30539083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11400044
PAW double counting = 62130.33662190 -60509.39665726
entropy T*S EENTRO = -0.00017442
eigenvalues EBANDS = -2522.75978167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.10106569 eV
energy without entropy = -387.10089127 energy(sigma->0) = -387.10100755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10837
total energy-change (2. order) :-0.3637638E+01 (-0.1168758E+00)
number of electron 674.0000009 magnetization 44.7553172
augmentation part 200.5425668 magnetization 30.4987140
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.679559 electrons x Angstroem
Tr[quadrupol] -14393.175490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013510 eV
added-field ion interaction 48.277320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71870E+00 rms(broyden)= 0.71868E+00
rms(prec ) = 0.75760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
1.9515 1.9515 0.8068 0.8068 0.6623 0.6623 0.3923 0.3923 0.1261 0.3329
0.2439 0.2439 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.91608077
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402652.74405908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.71152244
PAW double counting = 62099.42408496 -60477.20536905
entropy T*S EENTRO = -0.00843384
eigenvalues EBANDS = -2532.46785119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.73870417 eV
energy without entropy = -390.73027033 energy(sigma->0) = -390.73589289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) :-0.2965002E+01 (-0.4231849E-01)
number of electron 674.0000009 magnetization 42.3871687
augmentation part 200.5251442 magnetization 28.6584161
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.723548 electrons x Angstroem
Tr[quadrupol] -14392.415276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015316 eV
added-field ion interaction 51.402407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69177E+00 rms(broyden)= 0.69176E+00
rms(prec ) = 0.76959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6889
2.0845 2.0845 0.6981 0.6981 0.7764 0.7764 0.5772 0.4250 0.4250 0.1261
0.3079 0.2554 0.2252 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.03936262
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402638.90178781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.48189796
PAW double counting = 62113.60895914 -60491.53789640
entropy T*S EENTRO = -0.01190066
eigenvalues EBANDS = -2550.01766173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.70370608 eV
energy without entropy = -393.69180542 energy(sigma->0) = -393.69973919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11206
total energy-change (2. order) :-0.3021823E+01 (-0.6709395E-01)
number of electron 674.0000009 magnetization 38.8852284
augmentation part 200.5109587 magnetization 26.0156341
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.720458 electrons x Angstroem
Tr[quadrupol] -14392.014715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015185 eV
added-field ion interaction 51.182921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75049E+00 rms(broyden)= 0.75049E+00
rms(prec ) = 0.87579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
2.2694 2.2694 1.0084 1.0084 0.6719 0.6719 0.6785 0.3988 0.3988 0.3627
0.1261 0.1854 0.2677 0.2435 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.82000655
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402632.68219584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.36809187
PAW double counting = 62105.07871830 -60483.09138233
entropy T*S EENTRO = -0.01415624
eigenvalues EBANDS = -2556.83993211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.72552897 eV
energy without entropy = -396.71137273 energy(sigma->0) = -396.72081023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12025
total energy-change (2. order) :-0.3233865E+01 (-0.1154887E+00)
number of electron 674.0000009 magnetization 35.2818135
augmentation part 200.4613804 magnetization 23.6861127
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.694123 electrons x Angstroem
Tr[quadrupol] -14392.068398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014095 eV
added-field ion interaction 43.099047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71184E+00 rms(broyden)= 0.71182E+00
rms(prec ) = 0.83140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
2.4851 2.4851 1.1840 1.1840 0.6528 0.6528 0.5922 0.5922 0.3932 0.3932
0.1261 0.3140 0.2463 0.2386 0.1854 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.73722245
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402643.35818909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.09129813
PAW double counting = 62057.82914245 -60435.56772636
entropy T*S EENTRO = -0.01807900
eigenvalues EBANDS = -2539.30838338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.95939398 eV
energy without entropy = -399.94131498 energy(sigma->0) = -399.95336764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12129
total energy-change (2. order) :-0.2924414E+01 (-0.1084219E+00)
number of electron 674.0000009 magnetization 29.4012692
augmentation part 200.3331743 magnetization 19.0879444
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.599049 electrons x Angstroem
Tr[quadrupol] -14392.754927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010498 eV
added-field ion interaction 26.471749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57996E+00 rms(broyden)= 0.57995E+00
rms(prec ) = 0.66694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
3.9786 2.3426 1.3539 1.3539 0.6598 0.6598 0.7158 0.7158 0.4008 0.4008
0.3895 0.1261 0.2939 0.2540 0.2297 0.1856 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.11352148
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402671.10030225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.90162692
PAW double counting = 61985.96412170 -60363.15670150
entropy T*S EENTRO = -0.01519574
eigenvalues EBANDS = -2496.22619934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.88380793 eV
energy without entropy = -402.86861219 energy(sigma->0) = -402.87874268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13052
total energy-change (2. order) :-0.4404159E+01 (-0.2120359E+00)
number of electron 674.0000009 magnetization 25.7691797
augmentation part 200.1031151 magnetization 17.7576536
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.325404 electrons x Angstroem
Tr[quadrupol] -14395.201463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003098 eV
added-field ion interaction 14.379486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66051E+00 rms(broyden)= 0.66049E+00
rms(prec ) = 0.78414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
4.8249 2.3978 1.4110 1.4110 0.6672 0.6672 0.7070 0.7070 0.4713 0.3999
0.3999 0.1261 0.3008 0.2667 0.2335 0.2335 0.1854 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.02865897
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402723.98545409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.60127889
PAW double counting = 61873.41634139 -60249.99091162
entropy T*S EENTRO = -0.02314248
eigenvalues EBANDS = -2432.97005855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.28796667 eV
energy without entropy = -407.26482418 energy(sigma->0) = -407.28025250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11999
total energy-change (2. order) :-0.2043556E+01 (-0.7686621E-01)
number of electron 674.0000009 magnetization 24.9038717
augmentation part 199.9701268 magnetization 18.5769941
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.093009 electrons x Angstroem
Tr[quadrupol] -14397.248281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000253 eV
added-field ion interaction 3.555022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67536E+00 rms(broyden)= 0.67535E+00
rms(prec ) = 0.81926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8215
4.8232 2.3969 1.4107 1.4107 0.6672 0.6672 0.7073 0.7073 0.4710 0.3999
0.3999 0.1261 0.3009 0.2667 0.2336 0.2336 0.1854 0.1982 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.20703951
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402764.37450456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.00834458
PAW double counting = 61790.10172047 -60166.31759027
entropy T*S EENTRO = -0.02137053
eigenvalues EBANDS = -2382.57048229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33152228 eV
energy without entropy = -409.31015175 energy(sigma->0) = -409.32439877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.2021999E+00 (-0.6927302E-02)
number of electron 674.0000009 magnetization 24.5241589
augmentation part 199.9462682 magnetization 18.5756634
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.064012 electrons x Angstroem
Tr[quadrupol] -14398.089839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 5.120546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62605E+00 rms(broyden)= 0.62604E+00
rms(prec ) = 0.74964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7832
4.8236 2.3971 1.4108 1.4108 0.6672 0.6672 0.7072 0.7072 0.4708 0.3999
0.3999 0.1261 0.3009 0.2666 0.2336 0.2336 0.1854 0.1982 0.0287 0.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.77269675
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402776.64309581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84257300
PAW double counting = 61765.92033119 -60142.04722215
entropy T*S EENTRO = -0.02147849
eigenvalues EBANDS = -2371.99284748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53372218 eV
energy without entropy = -409.51224369 energy(sigma->0) = -409.52656268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.2529138E+00 (-0.2429692E-02)
number of electron 674.0000009 magnetization 22.8939266
augmentation part 199.9402029 magnetization 17.1329926
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.063615 electrons x Angstroem
Tr[quadrupol] -14398.449014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction 6.417377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61082E+00 rms(broyden)= 0.61082E+00
rms(prec ) = 0.72412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
4.8610 2.3942 1.4162 1.4162 0.6648 0.6648 0.7140 0.7140 0.4199 0.4199
0.4510 0.3999 0.3999 0.1261 0.3027 0.2662 0.2355 0.2355 0.1854 0.1984
0.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06952945
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402781.43033129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.59696299
PAW double counting = 61757.04510786 -60133.16502454
entropy T*S EENTRO = -0.02139593
eigenvalues EBANDS = -2368.51680532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.78663598 eV
energy without entropy = -409.76524005 energy(sigma->0) = -409.77950400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.7883385E+00 (-0.8942612E-02)
number of electron 674.0000009 magnetization 22.1021639
augmentation part 199.9269202 magnetization 17.1557280
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.087599 electrons x Angstroem
Tr[quadrupol] -14398.966189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -5.961883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72116E+00 rms(broyden)= 0.72115E+00
rms(prec ) = 0.89256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
4.8267 2.3876 1.4109 1.4109 0.4520 0.6653 0.6653 0.7148 0.7148 0.3712
0.3712 0.4425 0.4001 0.4001 0.1261 0.3036 0.2640 0.2358 0.2358 0.1855
0.1981 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.69016324
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402794.48067009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98749466
PAW double counting = 61729.42699367 -60105.63165628
entropy T*S EENTRO = -0.01312973
eigenvalues EBANDS = -2343.18949073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.57497444 eV
energy without entropy = -410.56184471 energy(sigma->0) = -410.57059786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10839
total energy-change (2. order) : 0.2573288E+00 (-0.2142500E-02)
number of electron 674.0000009 magnetization 20.6058485
augmentation part 199.9280136 magnetization 16.0174940
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.153117 electrons x Angstroem
Tr[quadrupol] -14399.529471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000686 eV
added-field ion interaction -6.766207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73023E+00 rms(broyden)= 0.73023E+00
rms(prec ) = 0.91033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
5.0751 2.3446 1.3333 1.3333 1.4216 1.4216 0.6672 0.6672 0.7291 0.7291
0.4354 0.4354 0.3901 0.3901 0.4018 0.1261 0.3104 0.2537 0.2450 0.2308
0.1855 0.1972 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.88537777
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402801.08847972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.29405621
PAW double counting = 61715.96193758 -60092.15899256
entropy T*S EENTRO = -0.00849489
eigenvalues EBANDS = -2335.83837079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31764559 eV
energy without entropy = -410.30915070 energy(sigma->0) = -410.31481396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11796
total energy-change (2. order) :-0.2104154E+00 (-0.4268892E-02)
number of electron 674.0000009 magnetization 20.0187727
augmentation part 199.4302283 magnetization 15.5588359
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.224425 electrons x Angstroem
Tr[quadrupol] -14400.857685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001473 eV
added-field ion interaction -7.238876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90097E+00 rms(broyden)= 0.89997E+00
rms(prec ) = 0.10985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8492
5.1653 2.3814 1.6807 1.6807 1.3989 1.3989 0.6673 0.6673 0.7258 0.7258
0.4823 0.4823 0.3951 0.3951 0.3707 0.1261 0.3098 0.2535 0.2452 0.2307
0.1855 0.1971 0.1687 0.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.41192180
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402819.98694401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07729729
PAW double counting = 61702.80206636 -60079.00062209
entropy T*S EENTRO = -0.01207817
eigenvalues EBANDS = -2316.45502302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52806103 eV
energy without entropy = -410.51598286 energy(sigma->0) = -410.52403497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11803
total energy-change (2. order) : 0.3221901E+00 (-0.4261239E-02)
number of electron 674.0000009 magnetization 17.5334065
augmentation part 199.9191178 magnetization 13.8721270
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.169361 electrons x Angstroem
Tr[quadrupol] -14400.588105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000839 eV
added-field ion interaction -5.462758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62889E+00 rms(broyden)= 0.62802E+00
rms(prec ) = 0.73644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
5.2174 2.3336 2.1804 2.1804 1.3813 1.3813 0.6670 0.6670 0.7560 0.7560
0.5048 0.5048 0.3942 0.3942 0.3610 0.3132 0.1261 0.2543 0.2466 0.2309
0.1855 0.1976 0.1694 0.1554 0.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18867353
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402807.81023247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35221338
PAW double counting = 61675.19436053 -60051.23772815
entropy T*S EENTRO = -0.01090004
eigenvalues EBANDS = -2330.51757858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20587097 eV
energy without entropy = -410.19497094 energy(sigma->0) = -410.20223763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13290
total energy-change (2. order) :-0.1256404E+01 (-0.8081155E-02)
number of electron 674.0000009 magnetization 15.5744566
augmentation part 199.9101146 magnetization 12.9267631
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.201206 electrons x Angstroem
Tr[quadrupol] -14401.782493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001184 eV
added-field ion interaction -4.088669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55141E+00 rms(broyden)= 0.55137E+00
rms(prec ) = 0.61694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
5.3100 2.4261 2.4261 2.3131 1.3778 1.3778 0.7633 0.7633 0.6670 0.6670
0.4990 0.4990 0.3933 0.3933 0.3759 0.3103 0.1261 0.2162 0.2162 0.2566
0.2437 0.2316 0.1855 0.1973 0.1687 0.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56241794
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402818.98972847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07245682
PAW double counting = 61663.39393652 -60039.52518656
entropy T*S EENTRO = 0.00087817
eigenvalues EBANDS = -2320.61237006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46227482 eV
energy without entropy = -411.46315299 energy(sigma->0) = -411.46256754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12044
total energy-change (2. order) :-0.7444441E+00 (-0.4131427E-02)
number of electron 674.0000009 magnetization 6.6240934
augmentation part 199.9156945 magnetization 4.4781276
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.232999 electrons x Angstroem
Tr[quadrupol] -14402.466104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001588 eV
added-field ion interaction -4.734709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50951E+00 rms(broyden)= 0.50951E+00
rms(prec ) = 0.57623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
9.8695 2.8040 2.8040 2.1719 1.4353 1.4353 0.9206 0.9206 0.6637 0.6637
0.6920 0.5614 0.5614 0.3953 0.3953 0.3496 0.3496 0.1261 0.3000 0.2519
0.2439 0.2304 0.1970 0.1856 0.1687 0.1765 0.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91597413
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402823.97736612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33861646
PAW double counting = 61655.58155164 -60031.81601000
entropy T*S EENTRO = 0.01091154
eigenvalues EBANDS = -2314.89571743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20671896 eV
energy without entropy = -412.21763050 energy(sigma->0) = -412.21035614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16078
total energy-change (2. order) :-0.1884312E+01 (-0.5554747E-01)
number of electron 674.0000009 magnetization 7.7273694
augmentation part 199.1888745 magnetization 7.1400720
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.555720 electrons x Angstroem
Tr[quadrupol] -14406.269460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009035 eV
added-field ion interaction -11.292659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94299E+00 rms(broyden)= 0.94107E+00
rms(prec ) = 0.11846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0719
10.5752 2.7979 2.7979 2.2376 1.4141 1.4141 0.9599 0.9599 0.7861 0.6639
0.6639 0.5409 0.5409 0.3957 0.3957 0.3550 0.3550 0.1261 0.2931 0.2588
0.2360 0.2360 0.2242 0.1856 0.1969 0.1685 0.1586 0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.35057702
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402866.73352082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98554687
PAW double counting = 61614.88801147 -59991.59334803
entropy T*S EENTRO = 0.03230625
eigenvalues EBANDS = -2265.65592458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09103101 eV
energy without entropy = -414.12333727 energy(sigma->0) = -414.10179976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14446
total energy-change (2. order) : 0.8042992E+00 (-0.1532607E-01)
number of electron 674.0000009 magnetization 5.5611999
augmentation part 200.0289438 magnetization 4.5295083
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.455186 electrons x Angstroem
Tr[quadrupol] -14403.808227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006061 eV
added-field ion interaction -28.263094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52649E+00 rms(broyden)= 0.52422E+00
rms(prec ) = 0.67329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
14.4320 2.9037 2.9037 2.0254 1.5575 1.5575 0.9578 0.9578 0.6631 0.6631
0.7029 0.5666 0.5666 0.5757 0.3963 0.3963 0.3501 0.3501 0.1261 0.2806
0.2717 0.2425 0.2425 0.2299 0.1856 0.1970 0.1691 0.1651 0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.38311558
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402829.29008451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58915921
PAW double counting = 61595.59435906 -59972.27258071
entropy T*S EENTRO = 0.00591932
eigenvalues EBANDS = -2285.93194055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28673179 eV
energy without entropy = -413.29265111 energy(sigma->0) = -413.28870489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13832
total energy-change (2. order) :-0.5064774E+00 (-0.8973726E-02)
number of electron 674.0000009 magnetization 3.8389039
augmentation part 199.9883978 magnetization 3.1816405
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.505357 electrons x Angstroem
Tr[quadrupol] -14406.072961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007471 eV
added-field ion interaction -20.823755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27448E+00 rms(broyden)= 0.27431E+00
rms(prec ) = 0.30496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
17.2957 2.8124 2.8124 1.9098 1.7304 1.7304 1.0506 1.0506 0.6640 0.6640
0.7432 0.7432 0.5430 0.5430 0.4558 0.3953 0.3953 0.1261 0.3236 0.3236
0.2798 0.2798 0.2467 0.2467 0.2297 0.1856 0.1969 0.1688 0.1666 0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.82104502
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402854.17405401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93290106
PAW double counting = 61657.29869904 -60034.57831072
entropy T*S EENTRO = 0.00263935
eigenvalues EBANDS = -2267.73144971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79320917 eV
energy without entropy = -413.79584851 energy(sigma->0) = -413.79408895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13372
total energy-change (2. order) :-0.1355575E+01 (-0.6417947E-02)
number of electron 674.0000009 magnetization 2.7025397
augmentation part 200.0080011 magnetization 2.3541340
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.558856 electrons x Angstroem
Tr[quadrupol] -14407.690069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009137 eV
added-field ion interaction -18.026003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28816E+00 rms(broyden)= 0.28815E+00
rms(prec ) = 0.31892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
18.8266 2.7539 2.7539 1.8810 1.8810 1.8137 1.1067 1.1067 0.7959 0.7959
0.6643 0.6643 0.5273 0.5273 0.5037 0.3948 0.3948 0.3249 0.3249 0.1261
0.2828 0.2828 0.2468 0.2468 0.2298 0.1856 0.1967 0.1967 0.1693 0.1662
0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.61713112
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402865.53519548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51434040
PAW double counting = 61668.75502740 -60046.44729227
entropy T*S EENTRO = 0.00515199
eigenvalues EBANDS = -2258.69326765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14878367 eV
energy without entropy = -415.15393566 energy(sigma->0) = -415.15050100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12415
total energy-change (2. order) :-0.4624359E+00 (-0.4025065E-02)
number of electron 674.0000009 magnetization 1.9655037
augmentation part 200.0423685 magnetization 1.8065915
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.593237 electrons x Angstroem
Tr[quadrupol] -14407.781529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010296 eV
added-field ion interaction -35.064908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22566E+00 rms(broyden)= 0.22565E+00
rms(prec ) = 0.28399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
19.6917 2.7840 2.7840 2.0417 2.0417 1.7113 1.1540 1.1540 0.8416 0.8416
0.6637 0.6637 0.6177 0.5341 0.5341 0.3963 0.3963 0.4005 0.3298 0.3298
0.2859 0.2859 0.1261 0.2463 0.2463 0.2298 0.1970 0.1856 0.1679 0.1687
0.1687 0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.57706729
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402866.90268027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96346598
PAW double counting = 61666.90639436 -60044.88869024
entropy T*S EENTRO = 0.00275703
eigenvalues EBANDS = -2239.90485456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61121960 eV
energy without entropy = -415.61397663 energy(sigma->0) = -415.61213861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11819
total energy-change (2. order) :-0.2140685E+00 (-0.3249257E-02)
number of electron 674.0000009 magnetization 2.3195392
augmentation part 199.9755973 magnetization 2.2541773
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.638915 electrons x Angstroem
Tr[quadrupol] -14407.656083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011942 eV
added-field ion interaction -47.296167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22456E+00 rms(broyden)= 0.22447E+00
rms(prec ) = 0.28039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
19.7317 3.0081 3.0081 2.1365 2.1365 1.5954 1.2204 1.2204 0.8772 0.8772
0.6631 0.6631 0.7072 0.5923 0.5923 0.4660 0.3959 0.3959 0.3397 0.3397
0.3169 0.1261 0.2770 0.2770 0.2469 0.2469 0.2299 0.1970 0.1856 0.1679
0.1679 0.1656 0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.34416181
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402868.68871958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67444421
PAW double counting = 61663.45445017 -60041.60163419
entropy T*S EENTRO = 0.00099032
eigenvalues EBANDS = -2225.64430165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82528810 eV
energy without entropy = -415.82627842 energy(sigma->0) = -415.82561821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12068
total energy-change (2. order) :-0.2816491E+00 (-0.4214659E-02)
number of electron 674.0000009 magnetization 2.7556346
augmentation part 199.8548424 magnetization 2.3144735
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.655078 electrons x Angstroem
Tr[quadrupol] -14406.958659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012554 eV
added-field ion interaction -52.401684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27866E+00 rms(broyden)= 0.27828E+00
rms(prec ) = 0.32066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
20.1374 3.0955 3.0955 2.2285 2.2285 1.3426 1.3426 1.3236 0.9075 0.9075
0.6634 0.6634 0.6535 0.6535 0.5938 0.5938 0.4575 0.3954 0.3954 0.3308
0.3308 0.1261 0.2869 0.2869 0.2565 0.2454 0.2454 0.2299 0.1970 0.1856
0.1675 0.1675 0.1654 0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.23803271
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402855.00253008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31250448
PAW double counting = 61673.60494048 -60051.90744327
entropy T*S EENTRO = -0.00107931
eigenvalues EBANDS = -2233.98668308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10693725 eV
energy without entropy = -416.10585794 energy(sigma->0) = -416.10657748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) :-0.6778465E-01 (-0.1811161E-02)
number of electron 674.0000009 magnetization 2.0000218
augmentation part 200.0964578 magnetization 1.7433875
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.614513 electrons x Angstroem
Tr[quadrupol] -14406.149479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011047 eV
added-field ion interaction -49.156722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15642E+00 rms(broyden)= 0.15548E+00
rms(prec ) = 0.17305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
21.0399 2.9874 2.9874 2.2627 2.2627 1.4644 1.4644 1.3122 0.9486 0.9486
0.6640 0.6640 0.6795 0.6795 0.5595 0.5224 0.5224 0.3955 0.3955 0.3566
0.1261 0.3106 0.3106 0.2948 0.2948 0.2510 0.2411 0.2411 0.2296 0.1970
0.1856 0.1677 0.1677 0.1650 0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.48450114
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402831.56034071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15600245
PAW double counting = 61685.37786531 -60063.78898083
entropy T*S EENTRO = 0.00384059
eigenvalues EBANDS = -2260.48293065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17472189 eV
energy without entropy = -416.17856248 energy(sigma->0) = -416.17600209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10417
total energy-change (2. order) :-0.2267249E+00 (-0.6654469E-03)
number of electron 674.0000009 magnetization 1.3531784
augmentation part 200.1160142 magnetization 1.2360368
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.590044 electrons x Angstroem
Tr[quadrupol] -14405.996967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010185 eV
added-field ion interaction -47.199427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15329E+00 rms(broyden)= 0.15326E+00
rms(prec ) = 0.18637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
21.7272 2.8759 2.8759 2.3499 2.3499 1.5307 1.5307 1.2932 0.9954 0.9954
0.6644 0.6644 0.6931 0.6931 0.5909 0.5501 0.5501 0.3961 0.3961 0.4097
0.1261 0.3224 0.3224 0.2827 0.2827 0.2816 0.2471 0.2471 0.2301 0.1856
0.1970 0.2128 0.1678 0.1678 0.1650 0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.44265900
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402819.33932259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88080447
PAW double counting = 61685.24482660 -60063.70312749
entropy T*S EENTRO = 0.00115169
eigenvalues EBANDS = -2274.56375931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40144683 eV
energy without entropy = -416.40259852 energy(sigma->0) = -416.40183072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10477
total energy-change (2. order) : 0.6915246E-01 (-0.4806226E-03)
number of electron 674.0000009 magnetization 0.8474218
augmentation part 200.1388435 magnetization 0.8640900
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.578285 electrons x Angstroem
Tr[quadrupol] -14405.791905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009783 eV
added-field ion interaction -46.258762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14161E+00 rms(broyden)= 0.14161E+00
rms(prec ) = 0.17528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
22.1758 2.8163 2.8163 2.5104 2.5104 1.5599 1.5599 1.2217 1.0548 1.0548
0.6639 0.6639 0.7233 0.7233 0.5808 0.5808 0.6057 0.3959 0.3959 0.4399
0.3409 0.3409 0.3130 0.2902 0.2902 0.1261 0.2525 0.2422 0.2422 0.2296
0.0761 0.1970 0.1856 0.1646 0.1678 0.1678 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.38372540
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402808.60846703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89079398
PAW double counting = 61684.63354207 -60063.15432411
entropy T*S EENTRO = 0.00147099
eigenvalues EBANDS = -2286.11435648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33229436 eV
energy without entropy = -416.33376536 energy(sigma->0) = -416.33278470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.4125948E-01 (-0.7380904E-03)
number of electron 674.0000009 magnetization 1.0032098
augmentation part 200.1679304 magnetization 1.1008540
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.580786 electrons x Angstroem
Tr[quadrupol] -14405.918234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009868 eV
added-field ion interaction -30.863246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93712E-01 rms(broyden)= 0.93710E-01
rms(prec ) = 0.10406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
22.1023 2.8252 2.8252 2.5568 2.5568 1.5404 1.5404 1.2037 1.0598 1.0598
0.8009 0.8009 0.6632 0.6632 0.5872 0.5872 0.5710 0.4807 0.4807 0.3954
0.3954 0.3286 0.3286 0.2937 0.2937 0.2993 0.1261 0.2508 0.2415 0.2415
0.2296 0.0761 0.1970 0.1856 0.1650 0.1677 0.1677 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.77915731
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402788.72166671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74280779
PAW double counting = 61688.29373259 -60066.93389096
entropy T*S EENTRO = 0.00107016
eigenvalues EBANDS = -2321.17008484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37355385 eV
energy without entropy = -416.37462400 energy(sigma->0) = -416.37391056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10940
total energy-change (2. order) :-0.1973038E+00 (-0.4732342E-03)
number of electron 674.0000009 magnetization 1.1866578
augmentation part 200.1762130 magnetization 1.2213013
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.534673 electrons x Angstroem
Tr[quadrupol] -14405.027272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008363 eV
added-field ion interaction -33.198554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79882E-01 rms(broyden)= 0.79881E-01
rms(prec ) = 0.89949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
22.0671 2.8140 2.8140 2.5785 2.5785 1.5972 1.5972 1.2902 1.1644 1.1644
0.9690 0.9690 0.6635 0.6635 0.6011 0.6011 0.5700 0.5700 0.5516 0.3957
0.3957 0.3760 0.3224 0.3224 0.1261 0.2893 0.2893 0.2921 0.2480 0.2296
0.2433 0.2398 0.0761 0.1970 0.1856 0.1648 0.1682 0.1682 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.44535323
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402772.43545405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48032283
PAW double counting = 61695.84225015 -60074.54781185
entropy T*S EENTRO = 0.00088767
eigenvalues EBANDS = -2334.99172641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57085762 eV
energy without entropy = -416.57174529 energy(sigma->0) = -416.57115351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.1044619E+00 (-0.6412988E-03)
number of electron 674.0000009 magnetization 1.1187156
augmentation part 200.1796969 magnetization 1.0713970
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.478246 electrons x Angstroem
Tr[quadrupol] -14403.953974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006691 eV
added-field ion interaction -31.121798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68714E-01 rms(broyden)= 0.68713E-01
rms(prec ) = 0.79709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
22.1542 2.7948 2.7948 2.6398 2.6398 1.7306 1.7306 1.3414 1.3414 1.1629
0.9970 0.9970 0.6638 0.6638 0.5981 0.5981 0.6075 0.6075 0.5506 0.4598
0.3957 0.3957 0.3465 0.3288 0.3288 0.2907 0.2907 0.1261 0.2753 0.2485
0.2296 0.2414 0.2409 0.0761 0.1970 0.1856 0.1647 0.1681 0.1681 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.52378222
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402749.22035110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28026420
PAW double counting = 61700.45859691 -60079.18111264
entropy T*S EENTRO = 0.00050529
eigenvalues EBANDS = -2360.17232521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67531951 eV
energy without entropy = -416.67582481 energy(sigma->0) = -416.67548794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11441
total energy-change (2. order) :-0.4212656E-01 (-0.5184956E-03)
number of electron 674.0000009 magnetization 0.8482478
augmentation part 200.1945766 magnetization 0.7783940
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.429500 electrons x Angstroem
Tr[quadrupol] -14402.955280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005397 eV
added-field ion interaction -26.668233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45015E-01 rms(broyden)= 0.45014E-01
rms(prec ) = 0.46968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
22.3114 3.2766 2.8043 2.8043 2.2367 1.9006 1.9006 1.5054 1.5054 1.0364
1.0364 0.9990 0.6638 0.6638 0.6257 0.6257 0.6399 0.6399 0.6304 0.5325
0.3957 0.3957 0.4327 0.3308 0.3308 0.1261 0.2933 0.2933 0.3002 0.2596
0.2296 0.2447 0.2447 0.2412 0.0761 0.1970 0.1856 0.1647 0.1681 0.1681
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.97864094
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402723.89878178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13806562
PAW double counting = 61703.02239775 -60081.78793169
entropy T*S EENTRO = 0.00042689
eigenvalues EBANDS = -2389.80558462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71744607 eV
energy without entropy = -416.71787296 energy(sigma->0) = -416.71758837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.6157144E-01 (-0.3028955E-03)
number of electron 674.0000009 magnetization 0.6155588
augmentation part 200.2119891 magnetization 0.5755165
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.390416 electrons x Angstroem
Tr[quadrupol] -14402.145428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004459 eV
added-field ion interaction -21.911773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41783E-01 rms(broyden)= 0.41781E-01
rms(prec ) = 0.48736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
22.3284 3.9606 2.8229 2.8229 2.3621 2.3621 2.0137 1.3887 1.3887 1.0584
1.0584 0.9514 0.9514 0.6637 0.6637 0.6886 0.6886 0.5897 0.5897 0.5416
0.5416 0.3957 0.3957 0.3660 0.3295 0.3295 0.1261 0.3024 0.2912 0.2912
0.2560 0.2296 0.2481 0.2416 0.2416 0.0761 0.1970 0.1856 0.1647 0.1681
0.1681 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.73603871
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402702.67632486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00166042
PAW double counting = 61704.01351984 -60082.82257911
entropy T*S EENTRO = 0.00031832
eigenvalues EBANDS = -2415.66697165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77901752 eV
energy without entropy = -416.77933583 energy(sigma->0) = -416.77912362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11745
total energy-change (2. order) : 0.2826499E-02 (-0.4636046E-03)
number of electron 674.0000009 magnetization 0.3368494
augmentation part 200.2239062 magnetization 0.3015718
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.329516 electrons x Angstroem
Tr[quadrupol] -14401.088155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003177 eV
added-field ion interaction -13.578050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48661E-01 rms(broyden)= 0.48660E-01
rms(prec ) = 0.60787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
22.3622 5.0044 2.8346 2.8346 2.5968 2.5968 2.0915 1.3249 1.3249 1.3398
0.9752 0.9752 1.0194 0.6637 0.6637 0.7353 0.7353 0.5899 0.5899 0.5781
0.5781 0.3957 0.3957 0.4433 0.3283 0.3283 0.3335 0.1261 0.2917 0.2917
0.2950 0.2571 0.2296 0.2451 0.2428 0.2428 0.0761 0.1970 0.1856 0.1647
0.1681 0.1681 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.07104460
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402675.32560653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91970645
PAW double counting = 61709.31374687 -60088.17461017
entropy T*S EENTRO = 0.00020535
eigenvalues EBANDS = -2451.21599840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77619102 eV
energy without entropy = -416.77639637 energy(sigma->0) = -416.77625947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.7564591E-01 (-0.3135266E-03)
number of electron 674.0000009 magnetization 0.1546034
augmentation part 200.2225549 magnetization 0.1482879
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.298198 electrons x Angstroem
Tr[quadrupol] -14400.522703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002601 eV
added-field ion interaction -9.618429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34874E-01 rms(broyden)= 0.34873E-01
rms(prec ) = 0.38715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
22.4064 6.9758 2.8336 2.8336 2.5646 2.5646 2.2399 1.4044 1.4044 1.2512
1.2512 0.9886 0.9886 0.6637 0.6637 0.7434 0.7434 0.5912 0.5912 0.5947
0.5947 0.5125 0.3957 0.3957 0.3713 0.1261 0.3296 0.3296 0.0761 0.3085
0.2908 0.2908 0.2900 0.2542 0.2296 0.2439 0.2439 0.2423 0.1970 0.1856
0.1647 0.1681 0.1681 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.03124098
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402661.84845821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81292763
PAW double counting = 61712.72868205 -60091.59587824
entropy T*S EENTRO = 0.00013018
eigenvalues EBANDS = -2468.61580213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85183693 eV
energy without entropy = -416.85196711 energy(sigma->0) = -416.85188032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.1416728E+00 (-0.5097001E-03)
number of electron 674.0000009 magnetization -0.1152443
augmentation part 200.2211373 magnetization -0.1055603
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.286431 electrons x Angstroem
Tr[quadrupol] -14400.156023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002400 eV
added-field ion interaction -7.529689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30008E-01 rms(broyden)= 0.30008E-01
rms(prec ) = 0.32665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
22.9317 4.7640 2.8976 2.8976 2.5949 2.5949 1.6103 1.6103 0.9963 0.9028
0.9028 0.7494 0.7494 0.7091 0.6364 0.6364 0.4794 0.4794 0.4859 0.4859
0.4470 0.0833 0.1117 0.3534 0.3103 0.3103 0.2921 0.2921 0.2980 0.1622
0.1723 0.1655 0.1677 0.1861 0.1968 0.2619 0.2320 0.2320 0.2448 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.12018192
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402653.55723013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65915378
PAW double counting = 61715.89664147 -60094.77509942
entropy T*S EENTRO = 0.00011861
eigenvalues EBANDS = -2478.97259681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99350978 eV
energy without entropy = -416.99362839 energy(sigma->0) = -416.99354931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12397
total energy-change (2. order) : 0.2352036E-01 (-0.4887679E-03)
number of electron 674.0000009 magnetization 0.0746878
augmentation part 200.2047270 magnetization 0.1561601
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.353433 electrons x Angstroem
Tr[quadrupol] -14401.089194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003654 eV
added-field ion interaction -9.291045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24271E-01 rms(broyden)= 0.24269E-01
rms(prec ) = 0.27020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
22.6771 5.7868 2.8867 2.8867 2.7499 1.6408 1.6408 1.8434 1.6583 0.9025
0.9025 0.9411 0.7440 0.7440 0.6344 0.6344 0.5310 0.5310 0.4614 0.4614
0.0843 0.4263 0.1222 0.3602 0.3186 0.3156 0.3156 0.2952 0.2952 0.1617
0.1726 0.1655 0.1677 0.1859 0.1966 0.2737 0.2292 0.2336 0.2453 0.2453
0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.35757114
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402675.63753159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75474875
PAW double counting = 61704.94827529 -60083.73151708
entropy T*S EENTRO = 0.00046097
eigenvalues EBANDS = -2455.29731771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96998942 eV
energy without entropy = -416.97045039 energy(sigma->0) = -416.97014308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11503
total energy-change (2. order) :-0.3746825E-01 (-0.2731985E-03)
number of electron 674.0000009 magnetization 0.1826550
augmentation part 200.1940120 magnetization 0.2088987
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.359832 electrons x Angstroem
Tr[quadrupol] -14400.942509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003788 eV
added-field ion interaction -9.459255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14925E-01 rms(broyden)= 0.14924E-01
rms(prec ) = 0.16868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
22.4748 7.1215 2.8994 2.8994 2.8091 2.0430 2.0430 1.5379 1.5379 0.9056
0.9056 0.8497 0.8113 0.8113 0.6358 0.6358 0.5549 0.5549 0.5182 0.4652
0.4652 0.0840 0.4243 0.1249 0.3596 0.3220 0.3043 0.3043 0.2993 0.2906
0.2906 0.1617 0.1727 0.1655 0.1677 0.1859 0.1966 0.2297 0.2334 0.2544
0.2451 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.18922780
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402674.99473542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72901960
PAW double counting = 61704.89662852 -60083.63127712
entropy T*S EENTRO = 0.00035518
eigenvalues EBANDS = -2455.83199706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00745767 eV
energy without entropy = -417.00781285 energy(sigma->0) = -417.00757607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) :-0.3164763E-01 (-0.1323146E-03)
number of electron 674.0000009 magnetization 0.1211960
augmentation part 200.1875237 magnetization 0.1124089
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.361294 electrons x Angstroem
Tr[quadrupol] -14400.769915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003819 eV
added-field ion interaction -9.497699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12056E-01 rms(broyden)= 0.12055E-01
rms(prec ) = 0.13500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
22.5789 8.5004 2.9060 2.9060 2.8594 2.1241 2.1241 1.4761 1.4761 1.0661
1.0661 0.9092 0.9092 0.7102 0.7102 0.6382 0.6382 0.5384 0.5384 0.4567
0.4567 0.0846 0.4312 0.1232 0.3670 0.3578 0.1617 0.1726 0.1655 0.1677
0.1860 0.1966 0.2971 0.2971 0.3106 0.3106 0.2907 0.2890 0.2294 0.2336
0.2527 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.15075338
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402673.35391869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70349362
PAW double counting = 61705.87946450 -60084.58946779
entropy T*S EENTRO = 0.00036286
eigenvalues EBANDS = -2457.46511399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03910530 eV
energy without entropy = -417.03946816 energy(sigma->0) = -417.03922625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11023
total energy-change (2. order) :-0.5961054E-01 (-0.8665106E-04)
number of electron 674.0000009 magnetization 0.0512711
augmentation part 200.1886641 magnetization 0.0423565
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.361587 electrons x Angstroem
Tr[quadrupol] -14400.607601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003825 eV
added-field ion interaction -8.426549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76328E-02 rms(broyden)= 0.76324E-02
rms(prec ) = 0.85369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
22.7422 9.5380 2.8999 2.8999 2.8712 2.1046 2.1046 1.4255 1.3865 1.3865
1.2160 0.8909 0.8909 0.7236 0.7236 0.6440 0.6440 0.5937 0.5297 0.5297
0.4753 0.4753 0.0852 0.4274 0.1209 0.3635 0.3480 0.3119 0.3119 0.2987
0.2987 0.1619 0.1725 0.1655 0.1676 0.1859 0.1966 0.2817 0.2817 0.2299
0.2340 0.2521 0.2462 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22189738
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402670.38795126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64155828
PAW double counting = 61706.96709390 -60085.68254004
entropy T*S EENTRO = 0.00038310
eigenvalues EBANDS = -2461.49447801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09871584 eV
energy without entropy = -417.09909893 energy(sigma->0) = -417.09884354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) :-0.4563411E-01 (-0.2797050E-04)
number of electron 674.0000009 magnetization -0.0214697
augmentation part 200.1903087 magnetization -0.0218526
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.368061 electrons x Angstroem
Tr[quadrupol] -14399.756231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003963 eV
added-field ion interaction -23.951563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72376E-02 rms(broyden)= 0.72373E-02
rms(prec ) = 0.87413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
20.5058 7.9434 2.7410 2.7410 2.5900 2.2322 2.2322 1.3071 1.3071 0.8347
0.8347 0.7178 0.7178 0.6939 0.6939 0.6448 0.6448 0.5186 0.4392 0.4392
0.4184 0.0706 0.0895 0.3702 0.3344 0.3209 0.3002 0.3002 0.2815 0.2815
0.1637 0.1702 0.1702 0.1662 0.1960 0.2119 0.2264 0.2512 0.2442 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.69674432
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402669.76060630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59390741
PAW double counting = 61707.63983273 -60086.37053202
entropy T*S EENTRO = 0.00031870
eigenvalues EBANDS = -2446.57933559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14434995 eV
energy without entropy = -417.14466864 energy(sigma->0) = -417.14445618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.1991008E-01 (-0.1605003E-04)
number of electron 674.0000009 magnetization -0.0282648
augmentation part 200.1914086 magnetization -0.0157777
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.385041 electrons x Angstroem
Tr[quadrupol] -14399.412426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004337 eV
added-field ion interaction -33.098219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12642E-01 rms(broyden)= 0.12642E-01
rms(prec ) = 0.17704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
21.0652 8.1651 2.7428 2.7428 2.6126 2.2750 2.2750 1.3427 1.3427 0.9210
0.7629 0.7629 0.8372 0.6533 0.6533 0.6521 0.6521 0.5688 0.5688 0.0725
0.0840 0.4327 0.4249 0.3753 0.3685 0.1638 0.1704 0.1704 0.1665 0.1961
0.2113 0.3287 0.3001 0.3001 0.3041 0.2778 0.2778 0.2281 0.2446 0.2416
0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.54971515
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402671.77564621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57858907
PAW double counting = 61706.86193700 -60085.59721429
entropy T*S EENTRO = 0.00031133
eigenvalues EBANDS = -2435.41727289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16426003 eV
energy without entropy = -417.16457136 energy(sigma->0) = -417.16436381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8466
total energy-change (2. order) :-0.6515112E-02 (-0.5242757E-05)
number of electron 674.0000009 magnetization -0.0215107
augmentation part 200.1908699 magnetization -0.0096113
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.390330 electrons x Angstroem
Tr[quadrupol] -14399.250354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004457 eV
added-field ion interaction -37.046654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10548E-01 rms(broyden)= 0.10548E-01
rms(prec ) = 0.14905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
21.1004 8.6063 2.7381 2.7381 2.6390 2.3115 2.3115 1.3894 1.3894 1.1306
0.7895 0.7895 0.8209 0.6560 0.6560 0.6657 0.6657 0.5949 0.5949 0.0736
0.0839 0.4426 0.4426 0.4125 0.3713 0.3713 0.1638 0.1709 0.1696 0.1670
0.1961 0.2111 0.3171 0.3002 0.3002 0.2966 0.2814 0.2718 0.2282 0.2505
0.2439 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.60115946
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402672.46030295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57382195
PAW double counting = 61706.41432004 -60085.14680384
entropy T*S EENTRO = 0.00034285
eigenvalues EBANDS = -2430.78863346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17077514 eV
energy without entropy = -417.17111799 energy(sigma->0) = -417.17088942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8054
total energy-change (2. order) :-0.3866664E-02 (-0.3511227E-05)
number of electron 674.0000009 magnetization -0.0132833
augmentation part 200.1905436 magnetization -0.0044774
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.394553 electrons x Angstroem
Tr[quadrupol] -14399.216728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004554 eV
added-field ion interaction -38.624623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70460E-02 rms(broyden)= 0.70458E-02
rms(prec ) = 0.97273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
21.1791 9.9398 2.7437 2.7437 2.7100 2.4276 2.4276 1.5930 1.3095 1.3095
0.8119 0.8119 0.6972 0.6972 0.7812 0.6666 0.6666 0.6116 0.6116 0.5318
0.4638 0.0772 0.0772 0.4127 0.3857 0.3658 0.3380 0.1639 0.1692 0.1692
0.1672 0.1960 0.2113 0.3131 0.2998 0.2998 0.2820 0.2820 0.2284 0.2626
0.2420 0.2438 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.02309373
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402673.42581726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57178387
PAW double counting = 61705.86365378 -60084.59307172
entropy T*S EENTRO = 0.00036751
eigenvalues EBANDS = -2428.24997252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17464180 eV
energy without entropy = -417.17500931 energy(sigma->0) = -417.17476431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8234
total energy-change (2. order) :-0.3008675E-02 (-0.4375482E-05)
number of electron 674.0000009 magnetization 0.0014307
augmentation part 200.1903968 magnetization 0.0066951
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.399252 electrons x Angstroem
Tr[quadrupol] -14399.313372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004663 eV
added-field ion interaction -37.893401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37282E-02 rms(broyden)= 0.37278E-02
rms(prec ) = 0.44378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
21.4604 10.7974 2.7226 2.7226 2.7160 2.4603 2.4603 1.6578 1.2859 1.2859
0.8636 0.8636 0.7537 0.7537 0.7006 0.7006 0.6386 0.6386 0.5837 0.5837
0.5047 0.0729 0.0729 0.4117 0.4117 0.3808 0.3808 0.1641 0.1669 0.1685
0.1685 0.1961 0.2107 0.3211 0.2941 0.2941 0.3080 0.2806 0.2806 0.2284
0.2424 0.2439 0.2500 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.75420692
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402674.76288889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57042475
PAW double counting = 61705.30473077 -60084.03312616
entropy T*S EENTRO = 0.00038883
eigenvalues EBANDS = -2427.64670752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17765048 eV
energy without entropy = -417.17803931 energy(sigma->0) = -417.17778009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6876
total energy-change (2. order) :-0.6678733E-03 (-0.1765709E-05)
number of electron 674.0000009 magnetization 0.0059287
augmentation part 200.1900349 magnetization 0.0075628
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.401195 electrons x Angstroem
Tr[quadrupol] -14399.399796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004709 eV
added-field ion interaction -36.880791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27222E-02 rms(broyden)= 0.27219E-02
rms(prec ) = 0.31878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
16.1530 10.7762 2.0936 2.0936 2.6524 2.4433 2.0351 1.4685 1.4685 0.9050
0.9050 0.8506 0.7966 0.7260 0.7260 0.6714 0.6714 0.0663 0.0663 0.4823
0.4254 0.4254 0.3904 0.3779 0.3510 0.1641 0.1665 0.1682 0.1682 0.1993
0.3186 0.3045 0.2836 0.2836 0.2837 0.2292 0.2537 0.2433 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.76677146
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402675.56037274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57133157
PAW double counting = 61705.33165405 -60084.06023681
entropy T*S EENTRO = 0.00038353
eigenvalues EBANDS = -2427.86317024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17831835 eV
energy without entropy = -417.17870189 energy(sigma->0) = -417.17844620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6441
total energy-change (2. order) : 0.1716208E-03 (-0.7972579E-06)
number of electron 674.0000009 magnetization -0.0063031
augmentation part 200.1896426 magnetization -0.0054976
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.402489 electrons x Angstroem
Tr[quadrupol] -14399.426410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004739 eV
added-field ion interaction -36.999763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25668E-02 rms(broyden)= 0.25666E-02
rms(prec ) = 0.30699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
16.3443 10.8169 2.0929 2.0929 2.6528 2.4615 1.9539 1.5720 1.5720 0.8935
0.8935 0.9675 0.8060 0.8060 0.7230 0.7230 0.6781 0.5267 0.5267 0.0710
0.0710 0.4354 0.4104 0.3924 0.3491 0.3491 0.1641 0.1665 0.1683 0.1683
0.1985 0.3087 0.3087 0.2858 0.2858 0.2293 0.2756 0.2531 0.2471 0.2449
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.64776822
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402676.21270372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57324570
PAW double counting = 61705.44107097 -60084.16896037
entropy T*S EENTRO = 0.00037289
eigenvalues EBANDS = -2427.09426124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17814673 eV
energy without entropy = -417.17851962 energy(sigma->0) = -417.17827103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6445
total energy-change (2. order) :-0.2958631E-03 (-0.4981708E-06)
number of electron 674.0000009 magnetization -0.0248390
augmentation part 200.1896972 magnetization -0.0217520
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.404907 electrons x Angstroem
Tr[quadrupol] -14399.448328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004796 eV
added-field ion interaction -37.222066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25055E-02 rms(broyden)= 0.25053E-02
rms(prec ) = 0.28973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
16.4623 10.7593 2.7419 2.5376 2.1718 2.1718 1.9522 1.9522 1.3400 0.9294
0.9294 0.9864 0.9864 0.8462 0.7251 0.7251 0.6705 0.5386 0.5386 0.0740
0.0740 0.4360 0.4360 0.3937 0.3822 0.3557 0.1638 0.1682 0.1682 0.1666
0.1984 0.3221 0.3095 0.2975 0.2840 0.2840 0.2298 0.2717 0.2532 0.2472
0.2433 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.42540833
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402676.84570424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57338008
PAW double counting = 61705.27728568 -60084.00632507
entropy T*S EENTRO = 0.00037548
eigenvalues EBANDS = -2426.23818367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17844259 eV
energy without entropy = -417.17881808 energy(sigma->0) = -417.17856776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6483
total energy-change (2. order) :-0.3755792E-03 (-0.5835140E-06)
number of electron 674.0000009 magnetization -0.0071107
augmentation part 200.1899371 magnetization -0.0001808
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.407982 electrons x Angstroem
Tr[quadrupol] -14399.543266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004869 eV
added-field ion interaction -36.287491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27356E-02 rms(broyden)= 0.27354E-02
rms(prec ) = 0.30640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
15.8835 10.8851 2.9918 2.5610 2.1125 2.1125 2.0454 1.8303 1.2404 1.2404
1.2112 0.9353 0.9353 0.8466 0.7169 0.7169 0.6744 0.6744 0.5157 0.5157
0.0740 0.0740 0.4278 0.4278 0.3915 0.3583 0.3583 0.1639 0.1682 0.1682
0.1666 0.1969 0.3137 0.3137 0.2858 0.2858 0.2822 0.2301 0.2336 0.2525
0.2525 0.2468 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.35991061
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402677.73729724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57375807
PAW double counting = 61704.91715712 -60083.64741766
entropy T*S EENTRO = 0.00038028
eigenvalues EBANDS = -2426.28063016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17881817 eV
energy without entropy = -417.17919845 energy(sigma->0) = -417.17894493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6493
total energy-change (2. order) :-0.1344204E-03 (-0.5148326E-06)
number of electron 674.0000009 magnetization -0.0005147
augmentation part 200.1894245 magnetization 0.0022642
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.410041 electrons x Angstroem
Tr[quadrupol] -14399.627361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004919 eV
added-field ion interaction -35.247212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22376E-02 rms(broyden)= 0.22374E-02
rms(prec ) = 0.25341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
15.8459 10.9424 3.2255 2.1187 2.1187 2.5368 2.1883 1.7727 1.5152 1.5152
0.9109 0.9109 0.9744 0.9744 0.7725 0.7172 0.7172 0.6688 0.5896 0.5605
0.0735 0.0735 0.4366 0.4217 0.4131 0.3737 0.3737 0.3506 0.1639 0.1666
0.1682 0.1682 0.1952 0.3167 0.3048 0.2861 0.2861 0.2790 0.2287 0.2287
0.2532 0.2480 0.2466 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.40014024
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402678.50392572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57515052
PAW double counting = 61704.94099441 -60083.67081261
entropy T*S EENTRO = 0.00037831
eigenvalues EBANDS = -2426.55619857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17895259 eV
energy without entropy = -417.17933091 energy(sigma->0) = -417.17907870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5166
total energy-change (2. order) :-0.1444874E-03 (-0.3837342E-06)
number of electron 674.0000009 magnetization 0.0002356
augmentation part 200.1891240 magnetization 0.0012319
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.411650 electrons x Angstroem
Tr[quadrupol] -14399.705261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004957 eV
added-field ion interaction -34.157348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20445E-02 rms(broyden)= 0.20443E-02
rms(prec ) = 0.23211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
12.0868 7.2284 3.0805 2.4036 2.4036 2.0959 2.0959 1.4648 1.2548 1.2548
0.9051 0.9051 0.8732 0.6985 0.6804 0.5574 0.5574 0.5722 0.0728 0.0728
0.4942 0.4942 0.4087 0.3744 0.3547 0.3547 0.1640 0.1694 0.1672 0.1886
0.2068 0.2220 0.3151 0.3073 0.2948 0.2721 0.2721 0.2427 0.2468 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.48996498
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402679.05282322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57587558
PAW double counting = 61704.96255834 -60083.69237145
entropy T*S EENTRO = 0.00037918
eigenvalues EBANDS = -2427.09800130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17909708 eV
energy without entropy = -417.17947626 energy(sigma->0) = -417.17922348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4529
total energy-change (2. order) :-0.9882657E-04 (-0.2149542E-06)
number of electron 674.0000009 magnetization -0.0015272
augmentation part 200.1889875 magnetization -0.0008820
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.412420 electrons x Angstroem
Tr[quadrupol] -14399.776762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004976 eV
added-field ion interaction -32.990696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18536E-02 rms(broyden)= 0.18534E-02
rms(prec ) = 0.21097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
12.1394 7.1283 3.5557 2.4200 2.4200 2.1064 2.1064 1.6260 1.1941 1.1941
1.0304 1.0304 0.8991 0.6901 0.6676 0.6277 0.6277 0.5349 0.5349 0.5041
0.0730 0.0730 0.4193 0.3949 0.3643 0.3643 0.3424 0.1640 0.1672 0.1695
0.1843 0.1981 0.3122 0.2995 0.2224 0.2754 0.2754 0.2397 0.2450 0.2506
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.65659928
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402679.35060452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57611537
PAW double counting = 61704.96733807 -60083.69738946
entropy T*S EENTRO = 0.00037717
eigenvalues EBANDS = -2427.96695263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17919591 eV
energy without entropy = -417.17957308 energy(sigma->0) = -417.17932163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) :-0.4431702E-04 (-0.1559953E-06)
number of electron 674.0000009 magnetization -0.0037171
augmentation part 200.1889105 magnetization -0.0026834
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.413258 electrons x Angstroem
Tr[quadrupol] -14399.850391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004996 eV
added-field ion interaction -31.824770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17314E-02 rms(broyden)= 0.17311E-02
rms(prec ) = 0.19861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
12.1373 7.0135 4.0954 2.4266 2.4266 2.1037 2.1037 1.5999 1.1622 1.1622
1.1648 1.0611 0.9115 0.7037 0.7037 0.6775 0.6395 0.5510 0.5510 0.0709
0.0709 0.4575 0.4575 0.4517 0.3667 0.3667 0.3547 0.3380 0.1640 0.1672
0.1695 0.1851 0.1835 0.3120 0.2209 0.2209 0.2921 0.2737 0.2737 0.2433
0.2510 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.82250459
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402679.66667318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57630300
PAW double counting = 61704.95156827 -60083.68203600
entropy T*S EENTRO = 0.00038063
eigenvalues EBANDS = -2428.81660835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17924022 eV
energy without entropy = -417.17962085 energy(sigma->0) = -417.17936710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.1642553E-04 (-0.9452144E-07)
number of electron 674.0000009 magnetization -0.0022674
augmentation part 200.1888813 magnetization -0.0007140
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.413846 electrons x Angstroem
Tr[quadrupol] -14399.921915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005010 eV
added-field ion interaction -30.635295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16617E-02 rms(broyden)= 0.16614E-02
rms(prec ) = 0.19388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
12.1523 7.0662 5.1004 2.4229 2.4229 1.9894 1.9894 1.5283 1.5283 1.1896
1.1896 1.0005 0.8709 0.7129 0.7129 0.6759 0.6543 0.5569 0.5569 0.5267
0.5267 0.0691 0.0691 0.4442 0.3759 0.3759 0.3585 0.3585 0.1640 0.1672
0.1691 0.1844 0.1762 0.2037 0.3130 0.3130 0.2264 0.2919 0.2740 0.2740
0.2438 0.2512 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.01196574
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402679.90087331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57636214
PAW double counting = 61704.89274484 -60083.62328976
entropy T*S EENTRO = 0.00038003
eigenvalues EBANDS = -2429.77186715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17925665 eV
energy without entropy = -417.17963668 energy(sigma->0) = -417.17938333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5470
total energy-change (2. order) :-0.1283165E-04 (-0.1903529E-06)
number of electron 674.0000009 magnetization -0.0024461
augmentation part 200.1888407 magnetization -0.0012829
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.412306 electrons x Angstroem
Tr[quadrupol] -14400.866797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004973 eV
added-field ion interaction -12.068842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24745E-02 rms(broyden)= 0.24742E-02
rms(prec ) = 0.34991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
12.2120 7.1510 5.0075 2.4420 2.4420 1.8969 1.8969 1.6429 1.6429 1.1553
1.1553 1.1175 0.8570 0.8570 0.8911 0.0145 0.0682 0.6877 0.6877 0.5140
0.5140 0.5516 0.5538 0.5538 0.4372 0.1640 0.1694 0.1664 0.1761 0.1883
0.3833 0.3523 0.3523 0.2056 0.2159 0.2434 0.2484 0.2496 0.2731 0.2731
0.2912 0.3126 0.3151 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.57845566
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402680.11593817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57651162
PAW double counting = 61704.87496200 -60083.60542740
entropy T*S EENTRO = 0.00038716
eigenvalues EBANDS = -2448.12354117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17926948 eV
energy without entropy = -417.17965664 energy(sigma->0) = -417.17939853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3190
total energy-change (2. order) :-0.2749992E-05 (-0.2660952E-07)
number of electron 674.0000009 magnetization -0.0024461
augmentation part 200.1888407 magnetization -0.0012829
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.411619 electrons x Angstroem
Tr[quadrupol] -14401.303941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004957 eV
added-field ion interaction -3.451967 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.19534749
Ewald energy TEWEN = 352691.68468750
-Hartree energ DENC = -402680.12718865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57640580
PAW double counting = 61704.86870206 -60083.59916413
entropy T*S EENTRO = 0.00038747
eigenvalues EBANDS = -2456.72908309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17927223 eV
energy without entropy = -417.17965970 energy(sigma->0) = -417.17940139
--------------------------------------------------------------------------------------------------------
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 -73.7135 2 -73.6998 3 -73.7106 4 -73.7048 5 -73.7176
6 -73.7125 7 -73.7141 8 -73.7141 9 -73.7082 10 -73.7032
11 -73.7081 12 -73.6960 13 -73.7055 14 -73.6894 15 -73.7166
16 -73.7121 17 -74.2206 18 -74.2373 19 -74.2278 20 -74.2224
21 -74.2122 22 -74.2286 23 -74.2286 24 -74.2451 25 -74.2321
26 -74.2235 27 -74.2196 28 -74.2191 29 -74.2276 30 -74.2244
31 -74.2186 32 -74.2422 33 -74.2841 34 -74.2164 35 -74.2525
36 -74.2289 37 -74.2046 38 -74.2108 39 -74.2195 40 -74.2099
41 -74.2369 42 -74.2233 43 -74.2315 44 -74.2317 45 -74.2167
46 -74.2266 47 -74.2370 48 -74.2133 49 -73.9151 50 -73.6623
51 -73.7327 52 -73.6848 53 -73.7415 54 -73.7055 55 -73.7316
56 -73.7200 57 -73.6972 58 -73.7185 59 -73.7090 60 -73.7172
61 -73.7402 62 -73.7320 63 -73.7151 64 -73.7136 65 -40.9229
66 -40.6389 67 -39.7811 68 -39.8065 69 -77.3821 70 -76.0926
71 -77.2473 72 -77.2816 73 -95.4008
E-fermi : -0.0576 XC(G=0): -5.1665 alpha+bet : -5.3889
Fermi energy: -0.0575588464
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9092 1.00000
2 -21.9972 1.00000
3 -21.5566 1.00000
4 -20.6655 1.00000
5 -11.1372 1.00000
6 -9.7628 1.00000
7 -9.6571 1.00000
8 -8.5414 1.00000
9 -8.3011 1.00000
10 -7.8349 1.00000
11 -7.8304 1.00000
12 -7.8254 1.00000
13 -7.8195 1.00000
14 -7.8169 1.00000
15 -7.8131 1.00000
16 -7.4886 1.00000
17 -7.3095 1.00000
18 -7.1982 1.00000
19 -7.1672 1.00000
20 -7.1367 1.00000
21 -6.9068 1.00000
22 -6.8952 1.00000
23 -6.8911 1.00000
24 -6.7956 1.00000
25 -6.7517 1.00000
26 -6.7509 1.00000
27 -6.7471 1.00000
28 -6.7414 1.00000
29 -6.7323 1.00000
30 -6.7301 1.00000
31 -6.7259 1.00000
32 -6.7211 1.00000
33 -6.5356 1.00000
34 -6.2887 1.00000
35 -6.2866 1.00000
36 -6.2773 1.00000
37 -6.0100 1.00000
38 -5.9953 1.00000
39 -5.9937 1.00000
40 -5.9883 1.00000
41 -5.9837 1.00000
42 -5.9816 1.00000
43 -5.9813 1.00000
44 -5.9757 1.00000
45 -5.9727 1.00000
46 -5.9705 1.00000
47 -5.9697 1.00000
48 -5.9680 1.00000
49 -5.9666 1.00000
50 -5.9638 1.00000
51 -5.9588 1.00000
52 -5.8919 1.00000
53 -5.8789 1.00000
54 -5.8756 1.00000
55 -5.8236 1.00000
56 -5.8201 1.00000
57 -5.8174 1.00000
58 -5.8160 1.00000
59 -5.8126 1.00000
60 -5.8091 1.00000
61 -5.6508 1.00000
62 -5.6272 1.00000
63 -5.6265 1.00000
64 -5.6222 1.00000
65 -5.6170 1.00000
66 -5.6131 1.00000
67 -5.5072 1.00000
68 -5.5010 1.00000
69 -5.4973 1.00000
70 -5.4929 1.00000
71 -5.4916 1.00000
72 -5.4878 1.00000
73 -5.1915 1.00000
74 -5.1549 1.00000
75 -5.1497 1.00000
76 -5.1481 1.00000
77 -5.1469 1.00000
78 -5.1444 1.00000
79 -5.1024 1.00000
80 -5.0554 1.00000
81 -5.0538 1.00000
82 -5.0393 1.00000
83 -5.0004 1.00000
84 -4.9873 1.00000
85 -4.9846 1.00000
86 -4.9807 1.00000
87 -4.9750 1.00000
88 -4.9528 1.00000
89 -4.9478 1.00000
90 -4.9444 1.00000
91 -4.9428 1.00000
92 -4.9386 1.00000
93 -4.9346 1.00000
94 -4.8502 1.00000
95 -4.7329 1.00000
96 -4.5830 1.00000
97 -4.5481 1.00000
98 -4.5416 1.00000
99 -4.5312 1.00000
100 -4.5283 1.00000
101 -4.5214 1.00000
102 -4.5052 1.00000
103 -4.4904 1.00000
104 -4.4860 1.00000
105 -4.4840 1.00000
106 -4.4786 1.00000
107 -4.4772 1.00000
108 -4.4730 1.00000
109 -4.4693 1.00000
110 -4.4678 1.00000
111 -4.4648 1.00000
112 -4.4638 1.00000
113 -4.4541 1.00000
114 -4.3985 1.00000
115 -4.3457 1.00000
116 -4.3427 1.00000
117 -4.3389 1.00000
118 -4.3346 1.00000
119 -4.3288 1.00000
120 -4.3184 1.00000
121 -4.0974 1.00000
122 -4.0660 1.00000
123 -4.0573 1.00000
124 -4.0490 1.00000
125 -4.0425 1.00000
126 -4.0370 1.00000
127 -4.0300 1.00000
128 -4.0268 1.00000
129 -4.0087 1.00000
130 -3.9626 1.00000
131 -3.9610 1.00000
132 -3.9530 1.00000
133 -3.9205 1.00000
134 -3.9159 1.00000
135 -3.9036 1.00000
136 -3.8931 1.00000
137 -3.8926 1.00000
138 -3.8839 1.00000
139 -3.8768 1.00000
140 -3.8737 1.00000
141 -3.7671 1.00000
142 -3.7534 1.00000
143 -3.7495 1.00000
144 -3.7456 1.00000
145 -3.7404 1.00000
146 -3.7282 1.00000
147 -3.7265 1.00000
148 -3.7220 1.00000
149 -3.7114 1.00000
150 -3.6160 1.00000
151 -3.6138 1.00000
152 -3.5314 1.00000
153 -3.5187 1.00000
154 -3.5172 1.00000
155 -3.5121 1.00000
156 -3.5046 1.00000
157 -3.4925 1.00000
158 -3.4529 1.00000
159 -3.4274 1.00000
160 -3.4245 1.00000
161 -3.4201 1.00000
162 -3.2685 1.00000
163 -3.2669 1.00000
164 -3.2595 1.00000
165 -3.2586 1.00000
166 -3.2526 1.00000
167 -3.2411 1.00000
168 -3.1788 1.00000
169 -3.1640 1.00000
170 -3.1604 1.00000
171 -3.1577 1.00000
172 -3.1512 1.00000
173 -3.1447 1.00000
174 -3.1412 1.00000
175 -3.1358 1.00000
176 -3.1070 1.00000
177 -3.0990 1.00000
178 -3.0923 1.00000
179 -3.0851 1.00000
180 -3.0728 1.00000
181 -3.0696 1.00000
182 -3.0644 1.00000
183 -3.0620 1.00000
184 -3.0591 1.00000
185 -3.0569 1.00000
186 -3.0525 1.00000
187 -3.0486 1.00000
188 -3.0457 1.00000
189 -3.0408 1.00000
190 -3.0404 1.00000
191 -3.0370 1.00000
192 -3.0327 1.00000
193 -3.0279 1.00000
194 -3.0232 1.00000
195 -3.0171 1.00000
196 -2.9919 1.00000
197 -2.9286 1.00000
198 -2.9218 1.00000
199 -2.9172 1.00000
200 -2.9137 1.00000
201 -2.9089 1.00000
202 -2.8955 1.00000
203 -2.8818 1.00000
204 -2.8624 1.00000
205 -2.8498 1.00000
206 -2.8409 1.00000
207 -2.8327 1.00000
208 -2.8050 1.00000
209 -2.7817 1.00000
210 -2.7658 1.00000
211 -2.7626 1.00000
212 -2.7545 1.00000
213 -2.7456 1.00000
214 -2.7331 1.00000
215 -2.7284 1.00000
216 -2.7148 1.00000
217 -2.5944 1.00000
218 -2.4597 1.00000
219 -2.3686 1.00000
220 -2.3602 1.00000
221 -2.3519 1.00000
222 -2.3454 1.00000
223 -2.3398 1.00000
224 -2.3362 1.00000
225 -2.2969 1.00000
226 -2.2906 1.00000
227 -2.2836 1.00000
228 -2.2808 1.00000
229 -2.2767 1.00000
230 -2.2733 1.00000
231 -2.2277 1.00000
232 -2.2242 1.00000
233 -2.2208 1.00000
234 -2.1661 1.00000
235 -2.1557 1.00000
236 -2.1447 1.00000
237 -2.0910 1.00000
238 -2.0858 1.00000
239 -2.0822 1.00000
240 -2.0728 1.00000
241 -2.0673 1.00000
242 -2.0590 1.00000
243 -2.0003 1.00000
244 -1.9922 1.00000
245 -1.9893 1.00000
246 -1.9877 1.00000
247 -1.9257 1.00000
248 -1.8820 1.00000
249 -1.7315 1.00000
250 -1.7119 1.00000
251 -1.6983 1.00000
252 -1.6817 1.00000
253 -1.6796 1.00000
254 -1.6762 1.00000
255 -1.6396 1.00000
256 -1.6367 1.00000
257 -1.6295 1.00000
258 -1.6160 1.00000
259 -1.6075 1.00000
260 -1.6023 1.00000
261 -1.6003 1.00000
262 -1.5965 1.00000
263 -1.5772 1.00000
264 -1.5750 1.00000
265 -1.5718 1.00000
266 -1.5679 1.00000
267 -1.5592 1.00000
268 -1.5523 1.00000
269 -1.4184 1.00000
270 -1.4043 1.00000
271 -1.3991 1.00000
272 -1.3881 1.00000
273 -1.3819 1.00000
274 -1.3761 1.00000
275 -1.3579 1.00000
276 -1.3386 1.00000
277 -1.3327 1.00000
278 -1.3268 1.00000
279 -1.3161 1.00000
280 -1.2959 1.00000
281 -1.2817 1.00000
282 -1.2764 1.00000
283 -1.2746 1.00000
284 -1.2680 1.00000
285 -1.2429 1.00000
286 -1.2410 1.00000
287 -1.1594 1.00000
288 -1.1450 1.00000
289 -1.1281 1.00000
290 -1.1176 1.00000
291 -1.1140 1.00000
292 -1.1099 1.00000
293 -1.1024 1.00000
294 -1.0898 1.00000
295 -1.0071 1.00000
296 -1.0026 1.00000
297 -1.0005 1.00000
298 -0.8236 1.00000
299 -0.8207 1.00000
300 -0.7739 1.00000
301 -0.6113 1.00000
302 -0.6085 1.00000
303 -0.5953 1.00000
304 -0.5916 1.00000
305 -0.5874 1.00000
306 -0.5865 1.00000
307 -0.5311 1.00000
308 -0.5282 1.00000
309 -0.4756 1.00000
310 -0.4126 1.00000
311 -0.3949 1.00000
312 -0.3884 1.00000
313 -0.3839 1.00000
314 -0.3602 1.00000
315 -0.3393 1.00000
316 -0.2763 1.00000
317 -0.2601 1.00000
318 -0.2337 1.00000
319 -0.1916 1.00050
320 -0.1891 1.00064
321 -0.1864 1.00082
322 -0.0805 0.84659
323 -0.0777 0.81252
324 -0.0330 0.13484
325 -0.0316 0.11971
326 -0.0271 0.07627
327 -0.0222 0.03761
328 -0.0195 0.02082
329 -0.0166 0.00533
330 -0.0144 -0.00454
331 -0.0114 -0.01532
332 -0.0067 -0.02676
333 -0.0002 -0.03445
334 0.0044 -0.03543
335 0.0156 -0.02926
336 0.0417 -0.00841
337 0.0426 -0.00789
338 0.0437 -0.00738
339 0.1780 -0.00000
340 0.1842 -0.00000
341 0.1970 -0.00000
342 0.2038 -0.00000
343 0.2111 -0.00000
344 0.2165 -0.00000
345 0.2217 -0.00000
346 0.2233 -0.00000
347 0.2382 -0.00000
348 0.2395 -0.00000
349 0.2418 -0.00000
350 0.2476 -0.00000
351 0.2491 -0.00000
352 0.2550 -0.00000
353 0.2924 -0.00000
354 0.3709 -0.00000
355 0.5194 -0.00000
356 0.5220 -0.00000
357 0.5276 -0.00000
358 0.5537 -0.00000
359 0.5541 -0.00000
360 0.5550 -0.00000
361 0.6317 -0.00000
362 0.8875 -0.00000
363 0.8905 -0.00000
364 0.9284 -0.00000
365 2.0043 0.00000
366 2.0065 0.00000
367 2.0080 0.00000
368 2.0083 0.00000
369 2.0127 0.00000
370 2.0145 0.00000
371 2.2462 0.00000
372 2.2844 0.00000
373 2.2925 0.00000
374 2.3110 0.00000
375 2.3235 0.00000
376 2.3368 0.00000
377 2.3504 0.00000
378 2.3814 0.00000
379 2.4702 0.00000
380 2.5299 0.00000
381 2.5420 0.00000
382 2.5468 0.00000
383 2.5504 0.00000
384 2.5713 0.00000
385 2.5996 0.00000
386 2.6761 0.00000
387 2.6852 0.00000
388 2.6953 0.00000
389 3.0187 0.00000
390 3.0257 0.00000
391 3.0322 0.00000
392 3.6133 0.00000
393 3.6351 0.00000
394 3.6553 0.00000
395 3.6568 0.00000
396 3.6966 0.00000
397 3.7553 0.00000
398 4.1733 0.00000
399 4.4771 0.00000
400 4.5072 0.00000
401 4.5730 0.00000
402 4.6100 0.00000
403 4.6158 0.00000
404 4.7001 0.00000
405 4.7653 0.00000
406 5.1433 0.00000
407 5.2376 0.00000
408 5.3693 0.00000
409 5.4890 0.00000
410 5.5001 0.00000
411 5.5131 0.00000
412 5.5204 0.00000
413 5.5657 0.00000
414 5.6112 0.00000
415 5.8127 0.00000
416 5.8531 0.00000
417 5.9293 0.00000
418 5.9733 0.00000
419 6.0069 0.00000
420 6.0291 0.00000
421 6.0609 0.00000
422 6.0713 0.00000
423 6.1533 0.00000
424 6.2184 0.00000
425 6.3065 0.00000
426 6.3387 0.00000
427 6.4567 0.00000
428 6.4914 0.00000
429 6.5233 0.00000
430 6.5663 0.00000
431 6.6065 0.00000
432 6.6436 0.00000
433 6.7039 0.00000
434 6.7487 0.00000
435 6.7549 0.00000
436 6.7716 0.00000
437 6.9092 0.00000
438 7.1614 0.00000
439 7.2162 0.00000
440 7.2295 0.00000
441 7.2766 0.00000
442 7.2975 0.00000
443 7.3164 0.00000
444 7.3340 0.00000
445 7.3887 0.00000
446 7.4085 0.00000
447 7.4643 0.00000
448 7.5038 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.9091 1.00000
2 -21.9971 1.00000
3 -21.5566 1.00000
4 -20.6654 1.00000
5 -11.1371 1.00000
6 -9.7587 1.00000
7 -9.4176 1.00000
8 -8.7397 1.00000
9 -8.5406 1.00000
10 -8.1310 1.00000
11 -8.1268 1.00000
12 -8.0617 1.00000
13 -7.4993 1.00000
14 -7.4172 1.00000
15 -7.3102 1.00000
16 -7.2397 1.00000
17 -7.2376 1.00000
18 -7.1743 1.00000
19 -7.1099 1.00000
20 -6.9504 1.00000
21 -6.9149 1.00000
22 -6.9064 1.00000
23 -6.9004 1.00000
24 -6.8911 1.00000
25 -6.7358 1.00000
26 -6.7217 1.00000
27 -6.6691 1.00000
28 -6.6083 1.00000
29 -6.5639 1.00000
30 -6.5601 1.00000
31 -6.5195 1.00000
32 -6.4997 1.00000
33 -6.4868 1.00000
34 -6.3953 1.00000
35 -6.3793 1.00000
36 -6.3559 1.00000
37 -6.2839 1.00000
38 -6.2754 1.00000
39 -6.2699 1.00000
40 -6.1726 1.00000
41 -6.1620 1.00000
42 -6.1584 1.00000
43 -6.1359 1.00000
44 -6.1346 1.00000
45 -6.0257 1.00000
46 -6.0203 1.00000
47 -6.0092 1.00000
48 -5.9698 1.00000
49 -5.9263 1.00000
50 -5.9177 1.00000
51 -5.8525 1.00000
52 -5.8499 1.00000
53 -5.8268 1.00000
54 -5.8204 1.00000
55 -5.8036 1.00000
56 -5.7966 1.00000
57 -5.7816 1.00000
58 -5.7745 1.00000
59 -5.7684 1.00000
60 -5.7636 1.00000
61 -5.7555 1.00000
62 -5.7476 1.00000
63 -5.7405 1.00000
64 -5.7369 1.00000
65 -5.6699 1.00000
66 -5.6606 1.00000
67 -5.5945 1.00000
68 -5.5865 1.00000
69 -5.5301 1.00000
70 -5.5051 1.00000
71 -5.4922 1.00000
72 -5.4265 1.00000
73 -5.4102 1.00000
74 -5.4007 1.00000
75 -5.3992 1.00000
76 -5.3364 1.00000
77 -5.3325 1.00000
78 -5.2159 1.00000
79 -5.2115 1.00000
80 -5.1412 1.00000
81 -5.0971 1.00000
82 -5.0687 1.00000
83 -5.0332 1.00000
84 -5.0184 1.00000
85 -4.9847 1.00000
86 -4.9747 1.00000
87 -4.9233 1.00000
88 -4.8903 1.00000
89 -4.8768 1.00000
90 -4.8619 1.00000
91 -4.8438 1.00000
92 -4.8302 1.00000
93 -4.8084 1.00000
94 -4.7942 1.00000
95 -4.7812 1.00000
96 -4.7601 1.00000
97 -4.7131 1.00000
98 -4.6898 1.00000
99 -4.6649 1.00000
100 -4.6344 1.00000
101 -4.6049 1.00000
102 -4.5873 1.00000
103 -4.5824 1.00000
104 -4.5692 1.00000
105 -4.5539 1.00000
106 -4.5454 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) -37.71121
E6 (eV) : -19.9384
E8 (eV) : -17.7728
% 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 388373.09333387647.70172************ -408.16800 -69.05365 51.09783
Hartree398660.93135398062.08736************ -253.07444 -40.03961 86.11332
E(xc) -2990.69839 -2991.09482 -3010.46606 -0.56830 -0.10256 -0.15827
Local ************************805171.32280 639.00630 110.08508 -133.99636
n-local 306.36743 307.75020 244.54670 -0.79240 -0.76728 -0.91566
augment 3336.18448 3335.83041 3451.61182 0.89460 -0.16905 -0.56866
Kinetic 9848.09331 9851.11213 10186.56564 22.30999 -1.96169 -2.30715
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68553 -39.62927 -26.66756 0.02394 0.01420 -0.02290
-------------------------------------------------------------------------------------
Total -66.11603 -65.14793 2.84913 -0.36830 -1.99454 -0.75785
in kB -34.25187 -33.75034 1.47601 -0.19080 -1.03329 -0.39261
external pressure = -22.18 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 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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0.348E+01 0.113E+01 0.108E+04 -.349E+01 -.115E+01 -.108E+04 0.102E-01 0.229E-01 -.283E+00 0.407E-03 -.159E-02 0.161E+00
0.292E+01 -.406E+01 0.107E+04 -.295E+01 0.402E+01 -.107E+04 0.420E-01 0.382E-01 -.349E+00 -.138E-02 0.875E-04 0.159E+00
-.370E+01 0.415E+01 0.106E+04 0.364E+01 -.415E+01 -.106E+04 0.667E-01 -.376E-02 -.416E+00 -.232E-03 0.660E-03 0.160E+00
0.387E+00 0.100E+01 0.106E+04 -.431E+00 -.102E+01 -.106E+04 0.514E-01 0.136E-01 -.418E+00 -.145E-02 0.467E-03 0.160E+00
0.105E+01 0.646E+01 0.106E+04 -.110E+01 -.648E+01 -.106E+04 0.442E-01 0.233E-01 -.371E+00 -.156E-03 -.444E-03 0.161E+00
-.373E+00 -.275E+01 0.106E+04 0.357E+00 0.271E+01 -.106E+04 0.209E-01 0.399E-01 -.448E+00 -.768E-04 0.126E-02 0.159E+00
0.139E+02 0.184E+02 -.763E+03 -.136E+02 -.183E+02 0.763E+03 -.240E+00 -.104E+00 -.661E-01 -.131E-02 -.134E-02 0.180E+00
0.145E+02 -.597E+01 -.738E+03 -.145E+02 0.595E+01 0.738E+03 0.398E-01 0.258E-01 0.374E+00 -.939E-03 -.364E-02 0.180E+00
0.887E+01 0.856E+01 -.785E+03 -.881E+01 -.855E+01 0.784E+03 -.251E-01 0.876E-02 0.296E+00 0.116E-02 -.780E-03 0.179E+00
0.165E+01 -.503E+01 -.773E+03 -.167E+01 0.502E+01 0.773E+03 0.437E-01 0.125E-01 0.420E+00 -.510E-04 -.170E-02 0.178E+00
0.180E+01 0.149E+02 -.783E+03 -.181E+01 -.149E+02 0.783E+03 0.222E-01 0.280E-01 0.362E+00 -.215E-02 0.145E-02 0.178E+00
-.408E+01 -.458E+01 -.787E+03 0.410E+01 0.459E+01 0.786E+03 -.139E-01 0.266E-02 0.435E+00 -.348E-03 0.932E-03 0.177E+00
0.229E+01 0.590E+01 -.788E+03 -.230E+01 -.594E+01 0.787E+03 0.224E-01 0.625E-01 0.419E+00 0.483E-03 0.227E-02 0.179E+00
0.679E+01 -.541E+01 -.776E+03 -.677E+01 0.548E+01 0.775E+03 -.143E-01 -.621E-01 0.452E+00 -.200E-02 -.105E-03 0.177E+00
-.154E+02 -.947E+01 -.749E+03 0.154E+02 0.946E+01 0.749E+03 0.114E-01 0.447E-01 0.279E+00 0.708E-03 -.794E-03 0.178E+00
-.936E+01 0.138E+02 -.741E+03 0.942E+01 -.139E+02 0.740E+03 -.627E-01 0.904E-01 0.307E+00 -.115E-02 0.124E-03 0.180E+00
-.185E+01 -.107E+02 -.712E+03 0.191E+01 0.107E+02 0.712E+03 -.443E-01 -.263E-01 0.311E+00 0.269E-03 -.263E-02 0.180E+00
-.102E+02 0.536E+01 -.768E+03 0.102E+02 -.550E+01 0.767E+03 -.332E-01 0.151E+00 0.479E+00 0.138E-02 0.732E-03 0.179E+00
-.680E+01 -.145E+02 -.755E+03 0.676E+01 0.147E+02 0.754E+03 0.463E-01 -.120E+00 0.544E+00 0.200E-02 0.101E-02 0.178E+00
-.139E+01 -.845E+00 -.791E+03 0.140E+01 0.856E+00 0.791E+03 -.619E-02 -.137E-02 0.332E+00 0.249E-02 0.289E-02 0.178E+00
0.398E+01 -.162E+02 -.756E+03 -.400E+01 0.163E+02 0.756E+03 0.348E-01 -.938E-01 0.465E+00 0.353E-03 -.168E-03 0.178E+00
-.280E+01 0.723E+01 -.785E+03 0.282E+01 -.723E+01 0.785E+03 -.128E-01 0.803E-02 0.378E+00 -.817E-03 0.199E-02 0.177E+00
0.139E+02 0.520E+02 -.237E+04 -.147E+02 -.528E+02 0.237E+04 0.878E+00 0.809E+00 0.296E+01 -.425E-03 -.203E-02 0.936E-01
0.224E+02 0.600E+02 -.261E+04 -.225E+02 -.604E+02 0.261E+04 0.124E+00 0.454E+00 0.917E+00 0.319E-03 0.401E-02 0.827E-01
0.655E+02 0.493E+02 -.252E+04 -.662E+02 -.498E+02 0.251E+04 0.755E+00 0.602E+00 0.232E+01 0.240E-02 -.257E-02 0.827E-01
-.174E+02 0.656E+02 -.259E+04 0.175E+02 -.658E+02 0.259E+04 -.653E-01 0.272E+00 0.756E+00 -.240E-02 0.505E-02 0.867E-01
0.201E+02 -.776E+02 -.246E+04 -.200E+02 0.784E+02 0.246E+04 -.916E-01 -.782E+00 0.130E+01 0.135E-02 -.492E-02 0.898E-01
0.862E+01 -.214E+02 -.263E+04 -.868E+01 0.214E+02 0.263E+04 0.663E-01 -.104E-01 0.805E+00 -.288E-03 0.123E-02 0.817E-01
0.449E+02 -.326E+02 -.258E+04 -.452E+02 0.329E+02 0.258E+04 0.335E+00 -.237E+00 0.104E+01 0.156E-03 -.317E-02 0.827E-01
0.503E+01 0.844E+01 -.264E+04 -.504E+01 -.847E+01 0.264E+04 0.308E-01 0.474E-01 0.913E+00 -.171E-02 0.248E-02 0.804E-01
0.154E+02 0.218E+02 -.264E+04 -.154E+02 -.219E+02 0.264E+04 0.385E-01 0.137E+00 0.908E+00 0.259E-02 0.258E-02 0.787E-01
0.569E+01 0.109E+02 -.262E+04 -.571E+01 -.109E+02 0.262E+04 0.323E-01 0.285E-01 0.931E+00 0.632E-03 -.126E-02 0.803E-01
-.210E+02 0.199E+02 -.264E+04 0.210E+02 -.200E+02 0.264E+04 -.149E-01 0.112E+00 0.847E+00 -.483E-03 0.318E-02 0.819E-01
-.724E+02 0.184E+02 -.251E+04 0.732E+02 -.185E+02 0.251E+04 -.758E+00 0.207E+00 0.801E+00 -.270E-02 -.633E-03 0.905E-01
-.888E+01 -.144E+02 -.264E+04 0.896E+01 0.145E+02 0.264E+04 -.891E-01 -.103E+00 0.849E+00 0.407E-03 0.189E-02 0.803E-01
-.396E+02 -.771E+02 -.249E+04 0.401E+02 0.777E+02 0.249E+04 -.479E+00 -.677E+00 0.285E+00 -.350E-04 -.372E-02 0.905E-01
-.471E+01 -.421E+02 -.263E+04 0.472E+01 0.422E+02 0.263E+04 0.439E-02 -.116E+00 0.805E+00 0.157E-02 0.430E-03 0.819E-01
-.285E+02 -.282E+02 -.263E+04 0.286E+02 0.283E+02 0.262E+04 -.419E-01 -.147E-01 0.858E+00 -.153E-02 -.198E-02 0.817E-01
-.664E+02 0.665E+02 -.303E+03 0.728E+02 -.727E+02 0.304E+03 -.592E+01 0.586E+01 -.183E+01 -.148E-02 0.512E-03 0.438E-02
-.507E+02 -.814E+02 -.293E+03 0.548E+02 0.886E+02 0.292E+03 -.398E+01 -.684E+01 0.127E+01 -.861E-03 -.223E-02 0.264E-02
-.468E+02 0.216E+02 -.302E+03 0.552E+02 -.241E+02 0.302E+03 -.804E+01 0.246E+01 -.236E+00 0.224E-02 -.817E-03 0.188E-02
0.167E+02 -.940E+02 -.306E+03 -.169E+02 0.102E+03 0.306E+03 0.703E-01 -.809E+01 0.198E+00 0.150E-02 -.152E-02 -.927E-04
0.297E+01 -.713E+00 -.177E+04 -.437E+02 -.255E+01 0.177E+04 0.398E+02 0.307E+01 -.182E+01 -.332E-03 -.744E-02 0.226E-01
0.169E+03 0.130E+02 -.184E+04 -.207E+03 -.401E+02 0.184E+04 0.371E+02 0.271E+02 -.242E+01 0.123E-01 -.439E-02 0.176E-03
-.299E+03 0.653E+02 -.154E+04 0.343E+03 -.680E+02 0.152E+04 -.452E+02 0.281E+01 0.164E+02 -.409E-01 0.189E-02 -.289E-03
0.151E+03 -.215E+03 -.155E+04 -.180E+03 0.256E+03 0.155E+04 0.293E+02 -.407E+02 0.551E+00 0.242E-01 -.361E-01 -.179E-01
0.637E+02 0.217E+03 -.161E+04 -.677E+02 -.224E+03 0.162E+04 0.418E+01 0.667E+01 -.350E+01 0.218E-02 0.749E-02 -.226E-01
-----------------------------------------------------------------------------------------------
-.479E+02 0.693E+01 -.160E+02 0.142E-12 -.853E-13 -.159E-10 0.479E+02 -.689E+01 0.864E+01 -.125E-02 -.418E-01 0.735E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00656 6.36839 0.01918 0.006056 0.001156 -0.013808
9.62222 8.76821 0.01179 0.004577 -0.004507 -0.000408
8.23813 6.36909 0.01862 -0.005534 -0.005814 -0.036617
6.84937 8.76956 0.01805 -0.003424 -0.000703 -0.022627
12.39327 3.96637 0.02191 0.003612 -0.005308 -0.015479
11.01010 1.56484 0.02836 -0.003159 -0.003556 -0.018096
9.62343 3.96652 0.02056 -0.000612 -0.007584 -0.026713
2.69613 1.56845 0.02492 -0.003041 0.000403 -0.003251
15.16365 8.76824 0.02095 -0.000367 -0.002028 -0.018340
13.77572 6.36803 0.01544 0.002334 0.000547 -0.014836
12.39235 8.76656 0.01809 0.001465 -0.003857 -0.003835
5.46285 6.36886 0.01296 -0.005596 -0.004342 -0.032661
8.23574 1.56268 0.02419 -0.001518 -0.005785 -0.014925
6.85119 3.96459 0.01575 -0.003109 -0.003372 -0.016902
5.46309 1.56522 0.02795 0.008891 -0.000491 0.005562
4.07749 3.96436 0.02346 0.001739 -0.000147 -0.012492
12.39305 7.16407 2.31588 0.006659 0.000731 0.003825
11.01084 4.76294 2.31461 0.015801 -0.003207 -0.028206
9.62581 7.16646 2.31317 -0.000711 0.007190 -0.026125
13.78070 4.76317 2.31359 0.011831 0.005964 -0.007057
11.01012 9.56361 2.31861 0.003030 0.000616 0.006634
4.09080 2.36860 2.33675 0.002041 0.011432 -0.004183
8.24229 9.57044 2.31002 0.001705 0.018674 -0.011626
12.40561 2.36533 2.32397 0.010375 0.007821 -0.003092
8.24004 4.76035 2.30630 0.002432 0.013234 -0.041865
6.85076 7.16580 2.30089 -0.000514 0.010298 -0.033728
5.46763 4.76147 2.30512 -0.005919 0.006512 -0.002800
15.16331 7.16336 2.30611 0.003397 0.001107 -0.010636
9.62435 2.36157 2.31603 0.008202 -0.003540 -0.025425
13.77754 9.56553 2.32155 0.005500 -0.002717 -0.009463
6.85132 2.36432 2.32178 -0.004280 0.003031 -0.006941
16.55299 9.56777 2.31981 0.005002 0.001471 -0.011663
5.47489 3.16667 4.59353 0.014872 0.027160 0.026304
4.07603 5.56180 4.55138 0.012659 0.007320 0.014932
2.70143 3.16159 4.59096 0.030718 0.017891 0.018677
12.39176 5.55686 4.57145 0.014928 0.003532 -0.006302
6.84810 0.76054 4.58596 0.009241 0.007123 -0.009013
11.00931 7.96267 4.57888 0.003628 0.014795 -0.005893
4.08148 0.76381 4.58397 0.009161 0.021342 0.001835
13.78191 7.96993 4.56954 0.005418 -0.000835 -0.000768
9.63306 5.55883 4.56091 0.004822 0.025813 -0.049053
8.24891 3.15224 4.56051 -0.009967 0.029273 -0.039347
6.86075 5.57065 4.53552 0.010724 -0.000367 0.001045
11.02314 3.14776 4.56783 0.009837 0.011547 -0.030457
8.23650 7.98585 4.55041 0.004067 0.008629 -0.024079
1.31402 0.76743 4.58432 0.004370 0.012922 -0.013347
5.46601 7.97944 4.55600 0.007545 -0.006424 -0.016900
9.62722 0.76248 4.58276 -0.001740 0.007921 -0.015475
6.84372 3.96059 6.81068 0.032497 -0.010666 0.051799
5.45727 1.54431 6.89301 0.020252 0.038203 -0.008683
4.05048 3.97489 6.87760 0.053051 0.030104 0.056196
8.23991 1.54952 6.87703 0.013173 0.029767 -0.025104
5.47017 6.39557 6.79411 0.022512 -0.004891 0.024630
15.16465 8.76589 6.88568 0.005254 0.018994 -0.027991
13.76515 6.37610 6.84526 0.033275 0.004296 0.019394
12.39322 8.76136 6.88690 0.017497 0.023909 -0.011521
2.69159 1.55719 6.89451 0.011576 0.017834 -0.006540
12.39226 3.95967 6.88566 0.012488 0.016058 -0.032066
11.01270 1.55512 6.89043 -0.005887 0.021487 -0.021374
9.66133 3.95572 6.83044 0.005056 0.032134 -0.064373
9.62946 8.77288 6.88460 -0.006993 -0.001248 -0.034496
8.27296 6.40943 6.80340 -0.017390 -0.011762 -0.013046
6.85602 8.77437 6.88070 0.013621 -0.004665 -0.048793
11.01666 6.36459 6.88489 -0.008099 0.019351 -0.050143
8.20504 3.83106 9.25713 0.419529 -0.387974 -0.043320
8.02319 5.31378 8.89232 0.095699 0.419437 -0.167926
5.55056 4.75422 9.41744 0.416429 -0.065844 0.005910
4.63572 5.99171 9.36253 -0.097406 -0.102223 -0.046323
7.51992 4.48636 9.05167 -0.940405 -0.201117 0.059957
4.61417 5.01215 9.39098 -0.438812 0.018054 0.146950
8.77521 3.87100 11.23693 -0.501841 0.127994 0.524050
6.61860 5.11473 11.73989 0.408481 -0.117379 0.066409
7.41605 3.90282 11.78360 0.239293 -0.130723 0.252026
-----------------------------------------------------------------------------------
total drift: -0.000080 0.001260 0.004958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8904868145 eV
energy without entropy= -454.8908742802 energy(sigma->0) = -454.89061597
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.204 7.793
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.793
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.791
12 0.374 0.213 7.204 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.204 7.792
15 0.375 0.215 7.202 7.792
16 0.376 0.214 7.202 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.272 7.199 7.836
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.198 7.836
24 0.366 0.274 7.196 7.836
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.199 7.839
27 0.366 0.274 7.199 7.839
28 0.365 0.273 7.199 7.837
29 0.366 0.274 7.198 7.838
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.199 7.837
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.187 7.831
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.192 7.833
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.199 7.835
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 7.199 7.843
44 0.367 0.275 7.199 7.840
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 7.199 7.838
49 0.360 0.228 7.199 7.787
50 0.374 0.212 7.209 7.794
51 0.361 0.212 7.206 7.778
52 0.375 0.213 7.208 7.797
53 0.376 0.219 7.217 7.811
54 0.375 0.215 7.203 7.793
55 0.377 0.217 7.206 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.216 7.202 7.794
59 0.376 0.215 7.202 7.793
60 0.378 0.217 7.217 7.812
61 0.377 0.218 7.199 7.794
62 0.383 0.222 7.220 7.826
63 0.376 0.216 7.202 7.793
64 0.376 0.216 7.202 7.794
65 1.175 0.658 0.368 2.202
66 1.163 0.655 0.356 2.175
67 1.183 0.666 0.359 2.208
68 1.174 0.627 0.348 2.149
69 0.148 0.643 0.000 0.790
70 0.148 0.638 0.000 0.786
71 0.155 0.621 0.000 0.777
72 0.156 0.621 0.000 0.776
73 0.522 0.694 0.108 1.324
--------------------------------------------------
tot 29.52 21.47 462.41 513.41
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): 5988.539
User time (sec): 4872.838
System time (sec): 1115.700
Elapsed time (sec): 5992.867
Maximum memory used (kb): 214176.
Average memory used (kb): N/A
Minor page faults: 392508
Major page faults: 6
Voluntary context switches: 2442