./iterations/neb1_max2_image04_iter13_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 2024.09.27 14:42:10
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 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 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 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 26 2.78 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 30 2.77 17 2.77 38 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.76 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.78
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 24 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 48 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 41 2.77 40 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 62 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.77
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.78 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 40 2.77 34 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.236- 66 2.73 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.78 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 57 2.77 63 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 59 2.77 64 2.77 52 2.78 49 2.78 66 2.78 62 2.79 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.18 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 43 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.566 0.375 0.328- 71 1.20 66 1.94
66 0.456 0.559 0.302- 69 0.98 65 1.94 62 2.18 49 2.73 60 2.78
67 0.247 0.506 0.330- 70 0.99 68 1.56
68 0.104 0.645 0.329- 70 0.97 67 1.56
69 0.429 0.537 0.331- 66 0.98
70 0.151 0.550 0.317- 68 0.97 67 0.99
71 0.606 0.349 0.368- 65 1.20
72 0.331 0.477 0.393-
73 0.466 0.464 0.394-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660748940 0.663049180 0.000704130
0.410981300 0.913068820 0.000542970
0.410945810 0.663137780 0.000746610
0.160771440 0.913099770 0.000961730
0.910710820 0.412925920 0.000739430
0.911098190 0.162722490 0.001062520
0.661009480 0.412930120 0.000831420
0.160990260 0.162979300 0.000707650
0.910805640 0.913041560 0.001107270
0.910518760 0.663205180 0.000594760
0.660726850 0.912991970 0.000782410
0.160774860 0.663116460 0.000615750
0.661000040 0.162721320 0.000932880
0.411137210 0.412809390 0.000739020
0.411022770 0.162805260 0.000889180
0.160921370 0.412844930 0.000592920
0.744341760 0.745849410 0.079784280
0.744689850 0.495495580 0.079820040
0.494442470 0.746159920 0.079687040
0.994359780 0.495752980 0.079409680
0.494567520 0.995738240 0.079972690
0.244754410 0.245886560 0.079836270
0.244618940 0.996238800 0.079687730
0.995007800 0.245429060 0.079911820
0.494637930 0.495735810 0.079630230
0.244289680 0.745824270 0.079683310
0.244549930 0.495559280 0.079418530
0.994533500 0.745616820 0.079780770
0.744965180 0.245252550 0.079931060
0.744368900 0.995710210 0.080101680
0.494604930 0.245651450 0.079938000
0.994894710 0.995096460 0.080397400
0.328465850 0.328256890 0.157455330
0.077803160 0.578206750 0.156742260
0.077779820 0.328196290 0.157369240
0.827895080 0.578045990 0.157281570
0.578113420 0.078675470 0.157903780
0.577966550 0.828639680 0.157714160
0.327828650 0.078973180 0.157731050
0.827706760 0.829214270 0.157561460
0.578675360 0.578308950 0.157215090
0.579313300 0.328055750 0.157341280
0.328087190 0.578608360 0.156850180
0.828881630 0.327477010 0.157657340
0.327226330 0.830190090 0.157089560
0.077931090 0.078530170 0.157913100
0.078378280 0.827961880 0.158115000
0.828459960 0.078221440 0.158055230
0.412717840 0.409877620 0.235520500
0.411656390 0.160530210 0.237013430
0.160118480 0.410052960 0.235416780
0.661893940 0.160945340 0.237141110
0.161454310 0.660981780 0.235895430
0.910934130 0.911606880 0.237278180
0.909423970 0.662139840 0.235481850
0.661139840 0.911682500 0.237066550
0.161178640 0.160807890 0.237009630
0.910828130 0.411224370 0.236758870
0.911463780 0.161126460 0.237319350
0.662571840 0.411069870 0.236690600
0.411328890 0.912029550 0.236885680
0.411977820 0.663362550 0.235064030
0.161477500 0.912012230 0.237077760
0.661415350 0.661785620 0.236827050
0.566029940 0.374734970 0.328424060
0.456424480 0.559143660 0.301579750
0.246607470 0.505768370 0.329867300
0.103579210 0.644650160 0.329209820
0.428803530 0.537239930 0.330986010
0.151387940 0.550050270 0.317289030
0.605879120 0.348609600 0.367623670
0.331489410 0.476997010 0.392825810
0.466078770 0.463880790 0.393992380
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)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66074894 0.66304918 0.00070413
0.41098130 0.91306882 0.00054297
0.41094581 0.66313778 0.00074661
0.16077144 0.91309977 0.00096173
0.91071082 0.41292592 0.00073943
0.91109819 0.16272249 0.00106252
0.66100948 0.41293012 0.00083142
0.16099026 0.16297930 0.00070765
0.91080564 0.91304156 0.00110727
0.91051876 0.66320518 0.00059476
0.66072685 0.91299197 0.00078241
0.16077486 0.66311646 0.00061575
0.66100004 0.16272132 0.00093288
0.41113721 0.41280939 0.00073902
0.41102277 0.16280526 0.00088918
0.16092137 0.41284493 0.00059292
0.74434176 0.74584941 0.07978428
0.74468985 0.49549558 0.07982004
0.49444247 0.74615992 0.07968704
0.99435978 0.49575298 0.07940968
0.49456752 0.99573824 0.07997269
0.24475441 0.24588656 0.07983627
0.24461894 0.99623880 0.07968773
0.99500780 0.24542906 0.07991182
0.49463793 0.49573581 0.07963023
0.24428968 0.74582427 0.07968331
0.24454993 0.49555928 0.07941853
0.99453350 0.74561682 0.07978077
0.74496518 0.24525255 0.07993106
0.74436890 0.99571021 0.08010168
0.49460493 0.24565145 0.07993800
0.99489471 0.99509646 0.08039740
0.32846585 0.32825689 0.15745533
0.07780316 0.57820675 0.15674226
0.07777982 0.32819629 0.15736924
0.82789508 0.57804599 0.15728157
0.57811342 0.07867547 0.15790378
0.57796655 0.82863968 0.15771416
0.32782865 0.07897318 0.15773105
0.82770676 0.82921427 0.15756146
0.57867536 0.57830895 0.15721509
0.57931330 0.32805575 0.15734128
0.32808719 0.57860836 0.15685018
0.82888163 0.32747701 0.15765734
0.32722633 0.83019009 0.15708956
0.07793109 0.07853017 0.15791310
0.07837828 0.82796188 0.15811500
0.82845996 0.07822144 0.15805523
0.41271784 0.40987762 0.23552050
0.41165639 0.16053021 0.23701343
0.16011848 0.41005296 0.23541678
0.66189394 0.16094534 0.23714111
0.16145431 0.66098178 0.23589543
0.91093413 0.91160688 0.23727818
0.90942397 0.66213984 0.23548185
0.66113984 0.91168250 0.23706655
0.16117864 0.16080789 0.23700963
0.91082813 0.41122437 0.23675887
0.91146378 0.16112646 0.23731935
0.66257184 0.41106987 0.23669060
0.41132889 0.91202955 0.23688568
0.41197782 0.66336255 0.23506403
0.16147750 0.91201223 0.23707776
0.66141535 0.66178562 0.23682705
0.56602994 0.37473497 0.32842406
0.45642448 0.55914366 0.30157975
0.24660747 0.50576837 0.32986730
0.10357921 0.64465016 0.32920982
0.42880353 0.53723993 0.33098601
0.15138794 0.55005027 0.31728903
0.60587912 0.34860960 0.36762367
0.33148941 0.47699701 0.39282581
0.46607877 0.46388079 0.39399238
position of ions in cartesian coordinates (Angst):
11.00123608 6.36629078 0.02045667
9.61805865 8.76686344 0.01577459
8.23218518 6.36714148 0.02169082
6.84417879 8.76716061 0.02794058
12.38599261 3.96472322 0.02148223
11.00329737 1.56238590 0.03086877
9.61760238 3.96476354 0.02415476
2.68835019 1.56485167 0.02055894
15.15940946 8.76660170 0.03216886
13.77127360 6.36778862 0.01727921
12.38653630 8.76612556 0.02273090
5.45844696 6.36693678 0.01788902
8.23047798 1.56237466 0.02710241
6.84662452 3.96360435 0.02147031
5.45947057 1.56318062 0.02583282
4.07270381 3.96394559 0.01722576
12.38702008 7.16130020 2.31792579
11.00305561 4.75751881 2.31896470
9.61813321 7.16428157 2.31510073
13.77254777 4.75999024 2.30704275
11.00304434 9.56061688 2.32339955
4.07662703 2.36088874 2.31943622
8.23466453 9.56542302 2.31512078
12.39207439 2.35649603 2.32163113
8.23208695 4.75982538 2.31345026
6.84285386 7.16105882 2.31499237
5.45840799 4.75813043 2.30729987
15.15958126 7.15906698 2.31782381
9.61889867 2.35480127 2.32219010
13.77241160 9.56034775 2.32714702
6.84539117 2.35863132 2.32239172
16.54656364 9.55445480 2.33573840
5.46134303 3.15177045 4.57445715
4.06785545 5.55167311 4.55374074
2.68167643 3.15118860 4.57195602
12.38315758 5.55012957 4.56940900
6.84561851 0.75540538 4.58748570
11.00137859 7.95621398 4.58197678
4.07238691 0.75826386 4.58246748
13.77340827 7.96173093 4.57754048
9.62154144 5.55265439 4.56747760
8.24134834 3.14983920 4.57114372
6.84495550 5.55552918 4.55687608
11.00507897 3.14428241 4.58032602
8.23004174 7.97110030 4.56383065
1.29934212 0.75401028 4.58775647
5.45873660 7.94970606 4.59362215
9.61866840 0.75104600 4.59188569
6.84789669 3.93545486 6.84243864
5.45388383 1.54133664 6.88581186
4.04832511 3.93713839 6.83942533
8.23054350 1.54532253 6.88952127
5.45414646 6.34644057 6.85333126
15.15288094 8.75282657 6.89350349
13.75323012 6.35755972 6.84131577
12.38385610 8.75355264 6.88735512
2.67840164 1.54400280 6.88570146
12.37786076 3.94838572 6.87841628
10.99850312 1.54706156 6.89469957
9.62461191 3.94690229 6.87643287
9.61615120 8.75688485 6.88210041
8.24487297 6.36929962 6.82917709
6.84597809 8.75671855 6.88768080
11.00162002 6.35415867 6.88039707
8.35284095 3.59803142 9.54151116
8.15991648 5.36863816 8.76161920
5.53781330 4.85615337 9.58344076
4.72195757 6.18963192 9.56433938
7.73226359 5.15832870 9.61594199
4.72759846 5.28132765 9.21801168
8.64982013 3.34718774 10.68035439
6.31939822 4.57990412 11.41253735
7.73886775 4.45396825 11.44642902
--------------------------------------------------------------------------------------------------------
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 4617 (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) : 0.4223810E+04 (-0.2538165E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14367.208897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007308 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962241
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -404078.10091164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44010006
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00371747
eigenvalues EBANDS = 2477.83237947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.81016295 eV
energy without entropy = 4223.81388042 energy(sigma->0) = 4223.81140211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4325457E+04 (-0.3922897E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14367.208897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007308 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962241
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -404078.10091164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44010006
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00010914
eigenvalues EBANDS = -1847.62799496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64660314 eV
energy without entropy = -101.64649400 energy(sigma->0) = -101.64656676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3238829E+03 (-0.3026475E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14367.208897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007308 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962241
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -404078.10091164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44010006
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00899677
eigenvalues EBANDS = -2171.51997642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.52947870 eV
energy without entropy = -425.53847546 energy(sigma->0) = -425.53247762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8662523E+01 (-0.8550549E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14367.208897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007308 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962241
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -404078.10091164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44010006
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01051228
eigenvalues EBANDS = -2180.18401535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.19200212 eV
energy without entropy = -434.20251440 energy(sigma->0) = -434.19550622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2943973E+00 (-0.2936525E+00)
number of electron 674.0000010 magnetization 69.8652094
augmentation part 188.2615737 magnetization 53.6673420
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14367.208897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98466E+01 rms(broyden)= 0.98462E+01
rms(prec ) = 0.99247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962241
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -404078.10091164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44010006
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01053846
eigenvalues EBANDS = -2180.47843883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.48639942 eV
energy without entropy = -434.49693788 energy(sigma->0) = -434.48991224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9687
total energy-change (2. order) : 0.4586190E+02 (-0.1084579E+02)
number of electron 674.0000010 magnetization 67.6220291
augmentation part 199.9429731 magnetization 50.3886803
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.883636 electrons x Angstroem
Tr[quadrupol] -14354.303707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022843 eV
added-field ion interaction 7.481493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76740E+01 rms(broyden)= 0.76730E+01
rms(prec ) = 0.83650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.11096535
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403239.73724902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18935358
PAW double counting = 51947.55526863 -50239.43057364
entropy T*S EENTRO = -0.00257143
eigenvalues EBANDS = -2895.44045651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.62449663 eV
energy without entropy = -388.62192521 energy(sigma->0) = -388.62363949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.4174586E+03 (-0.4171326E+02)
number of electron 674.0000009 magnetization 66.2976303
augmentation part 181.6615824 magnetization 46.6724826
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.705426 electrons x Angstroem
Tr[quadrupol] -14371.822005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.315379 eV
added-field ion interaction -136.798478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15080E+02 rms(broyden)= 0.15079E+02
rms(prec ) = 0.20449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5289
0.9277 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1215.53845785
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -404037.50119408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.00701892
PAW double counting = 55138.85292403 -53456.65942406
entropy T*S EENTRO = -0.00292407
eigenvalues EBANDS = -2333.44874836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -806.08312338 eV
energy without entropy = -806.08019930 energy(sigma->0) = -806.08214868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9993
total energy-change (2. order) : 0.3213877E+03 (-0.1016776E+02)
number of electron 674.0000010 magnetization 62.9377130
augmentation part 194.9103385 magnetization 52.5435525
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.120410 electrons x Angstroem
Tr[quadrupol] -14371.873082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036724 eV
added-field ion interaction 29.543398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86279E+01 rms(broyden)= 0.86275E+01
rms(prec ) = 0.97161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
1.3120 0.3315 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.15898854
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403883.52984396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.94269254
PAW double counting = 56854.40099135 -55194.00648701
entropy T*S EENTRO = 0.01223865
eigenvalues EBANDS = -2310.80474880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.69540227 eV
energy without entropy = -484.70764092 energy(sigma->0) = -484.69948182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) : 0.6247769E+02 (-0.7469626E+01)
number of electron 674.0000010 magnetization 59.8115441
augmentation part 200.1643278 magnetization 51.1462728
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.741582 electrons x Angstroem
Tr[quadrupol] -14348.329517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016089 eV
added-field ion interaction -23.979505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61204E+01 rms(broyden)= 0.61202E+01
rms(prec ) = 0.83625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.7517 0.6472 0.3274 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.65672092
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403149.06061356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.40946907
PAW double counting = 60026.37699479 -58401.33810135
entropy T*S EENTRO = -0.00183546
eigenvalues EBANDS = -2900.39110938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.21770856 eV
energy without entropy = -422.21587310 energy(sigma->0) = -422.21709674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) : 0.5653312E+02 (-0.3045610E+01)
number of electron 674.0000010 magnetization 57.5856184
augmentation part 200.0600587 magnetization 42.7946453
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.209713 electrons x Angstroem
Tr[quadrupol] -14375.020282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042812 eV
added-field ion interaction -39.116821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23059E+01 rms(broyden)= 0.23057E+01
rms(prec ) = 0.25834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
1.9604 0.6227 0.6227 0.3138 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.49268172
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403784.40705768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.32623037
PAW double counting = 60976.34432398 -59350.22921984
entropy T*S EENTRO = -0.03035792
eigenvalues EBANDS = -2200.31195904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.68459199 eV
energy without entropy = -365.65423408 energy(sigma->0) = -365.67447269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10229
total energy-change (2. order) :-0.2486046E+01 (-0.1439270E+01)
number of electron 674.0000010 magnetization 56.3842054
augmentation part 201.4418483 magnetization 41.3742352
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.013507 electrons x Angstroem
Tr[quadrupol] -14369.893599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.477049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22035E+01 rms(broyden)= 0.22030E+01
rms(prec ) = 0.23815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
2.0876 0.5736 0.5736 0.1170 0.3061 0.5073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17526000
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403633.66342464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.21392039
PAW double counting = 61635.45719442 -60016.24530912
entropy T*S EENTRO = -0.00484591
eigenvalues EBANDS = -2382.23419956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.17063801 eV
energy without entropy = -368.16579210 energy(sigma->0) = -368.16902271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) :-0.5388512E+00 (-0.3929694E+00)
number of electron 674.0000010 magnetization 54.7324908
augmentation part 201.2834526 magnetization 37.7885483
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.417726 electrons x Angstroem
Tr[quadrupol] -14370.082505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005105 eV
added-field ion interaction 17.246407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16485E+01 rms(broyden)= 0.16484E+01
rms(prec ) = 0.19721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6819
2.1332 0.6712 0.6712 0.5864 0.1170 0.3228 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.89361655
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403639.27160466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71654571
PAW double counting = 61850.44275945 -60232.28873906
entropy T*S EENTRO = 0.00449778
eigenvalues EBANDS = -2393.33733140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.70948921 eV
energy without entropy = -368.71398700 energy(sigma->0) = -368.71098848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.3780248E+01 (-0.2547494E+00)
number of electron 674.0000010 magnetization 53.4066038
augmentation part 200.9754556 magnetization 37.5598601
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.423344 electrons x Angstroem
Tr[quadrupol] -14366.430084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005243 eV
added-field ion interaction 13.689081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13471E+01 rms(broyden)= 0.13470E+01
rms(prec ) = 0.14328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
2.0076 0.8306 0.8306 0.5633 0.5633 0.1170 0.2813 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.33615236
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403598.81529753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.81042581
PAW double counting = 61966.08873519 -60348.00851988
entropy T*S EENTRO = -0.00201233
eigenvalues EBANDS = -2431.02998753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.48973750 eV
energy without entropy = -372.48772517 energy(sigma->0) = -372.48906672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) :-0.4583586E+01 (-0.2050999E+00)
number of electron 674.0000010 magnetization 52.1497547
augmentation part 200.7377037 magnetization 36.0187797
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.297090 electrons x Angstroem
Tr[quadrupol] -14365.478125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002582 eV
added-field ion interaction 6.947393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12728E+01 rms(broyden)= 0.12728E+01
rms(prec ) = 0.13836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
1.8919 0.9690 0.9690 0.5856 0.5856 0.1170 0.2950 0.2593 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.59712522
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403591.52100814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.84333336
PAW double counting = 61781.52203797 -60160.60809255
entropy T*S EENTRO = -0.00125400
eigenvalues EBANDS = -2436.03623200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.07332372 eV
energy without entropy = -377.07206972 energy(sigma->0) = -377.07290572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.2878930E+01 (-0.1176887E+00)
number of electron 674.0000010 magnetization 49.3110719
augmentation part 200.5283183 magnetization 33.6234847
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.277979 electrons x Angstroem
Tr[quadrupol] -14366.071915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002261 eV
added-field ion interaction 4.012334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99065E+00 rms(broyden)= 0.99063E+00
rms(prec ) = 0.10457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
1.6570 1.3026 1.3026 0.5799 0.5799 0.5666 0.1170 0.3117 0.3117 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66238850
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403611.99404736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.85512706
PAW double counting = 61632.53057302 -60009.46268207
entropy T*S EENTRO = -0.00234122
eigenvalues EBANDS = -2415.67203764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.95225329 eV
energy without entropy = -379.94991207 energy(sigma->0) = -379.95147289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) :-0.6207096E+01 (-0.1795153E+00)
number of electron 674.0000010 magnetization 47.4653883
augmentation part 200.3774064 magnetization 32.3206011
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.472777 electrons x Angstroem
Tr[quadrupol] -14365.666431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006539 eV
added-field ion interaction 5.413454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85512E+00 rms(broyden)= 0.85509E+00
rms(prec ) = 0.89284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
1.7691 1.7691 0.9208 0.6009 0.6009 0.7401 0.1170 0.3882 0.3072 0.2936
0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.05922996
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403615.46627071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.50845538
PAW double counting = 61681.49315870 -60058.95186970
entropy T*S EENTRO = -0.00272757
eigenvalues EBANDS = -2414.93009206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.15934959 eV
energy without entropy = -386.15662202 energy(sigma->0) = -386.15844040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.3099315E+01 (-0.7030701E-01)
number of electron 674.0000010 magnetization 45.1389666
augmentation part 200.3607826 magnetization 30.3047310
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.492705 electrons x Angstroem
Tr[quadrupol] -14365.684416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007102 eV
added-field ion interaction 20.342027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64135E+00 rms(broyden)= 0.64132E+00
rms(prec ) = 0.66169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
1.8986 1.8986 0.9110 0.9110 0.6213 0.6213 0.5373 0.1170 0.3108 0.2852
0.2852 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.98724031
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403606.80031497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.06497691
PAW double counting = 61710.44828891 -60088.53156746
entropy T*S EENTRO = -0.00321155
eigenvalues EBANDS = -2438.55484295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.25866439 eV
energy without entropy = -389.25545285 energy(sigma->0) = -389.25759388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.3501613E+01 (-0.6614418E-01)
number of electron 674.0000010 magnetization 42.2162220
augmentation part 200.3874552 magnetization 28.2440244
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.457640 electrons x Angstroem
Tr[quadrupol] -14365.773414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006127 eV
added-field ion interaction 24.355984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62793E+00 rms(broyden)= 0.62793E+00
rms(prec ) = 0.66598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
2.0967 2.0967 1.0807 1.0807 0.5955 0.5955 0.5892 0.5892 0.1170 0.3093
0.3093 0.2500 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.00217170
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403601.36679442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.61129458
PAW double counting = 61668.38899484 -60046.52115641
entropy T*S EENTRO = -0.01484840
eigenvalues EBANDS = -2448.99070555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.76027725 eV
energy without entropy = -392.74542886 energy(sigma->0) = -392.75532779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.3229505E+01 (-0.9483533E-01)
number of electron 674.0000010 magnetization 38.3800343
augmentation part 200.3642349 magnetization 25.6537219
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.440834 electrons x Angstroem
Tr[quadrupol] -14366.245133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005685 eV
added-field ion interaction 23.461568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64783E+00 rms(broyden)= 0.64782E+00
rms(prec ) = 0.68061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
2.7961 2.0771 1.2841 1.2841 0.5935 0.5935 0.6283 0.6283 0.1170 0.3130
0.3130 0.2073 0.2564 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.10819773
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403611.74423208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.60884099
PAW double counting = 61604.05762665 -59981.83928673
entropy T*S EENTRO = -0.01783679
eigenvalues EBANDS = -2439.29385816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.98978197 eV
energy without entropy = -395.97194518 energy(sigma->0) = -395.98383638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12040
total energy-change (2. order) :-0.3598121E+01 (-0.1229264E+00)
number of electron 674.0000010 magnetization 35.4518711
augmentation part 200.3070211 magnetization 24.0642311
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.408421 electrons x Angstroem
Tr[quadrupol] -14367.170035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004880 eV
added-field ion interaction 21.736530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53840E+00 rms(broyden)= 0.53838E+00
rms(prec ) = 0.55409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
3.3567 2.1689 1.3857 1.3857 0.6001 0.6001 0.6290 0.6290 0.4344 0.1170
0.3012 0.3012 0.2622 0.2085 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.38396501
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403632.00064896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.21036821
PAW double counting = 61522.00662391 -59899.21124745
entropy T*S EENTRO = -0.01534037
eigenvalues EBANDS = -2419.09239021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.58790345 eV
energy without entropy = -399.57256308 energy(sigma->0) = -399.58278999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.2875334E+01 (-0.6667207E-01)
number of electron 674.0000010 magnetization 29.2141758
augmentation part 200.1991594 magnetization 18.8218914
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.345231 electrons x Angstroem
Tr[quadrupol] -14368.063383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003487 eV
added-field ion interaction 18.373513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46411E+00 rms(broyden)= 0.46410E+00
rms(prec ) = 0.47343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
4.3082 2.3428 1.5020 1.5020 0.6049 0.6049 0.7034 0.7034 0.5529 0.1170
0.3396 0.3086 0.3086 0.2516 0.2089 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.02234107
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403650.98820676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.03471824
PAW double counting = 61457.60011333 -59834.24857752
entropy T*S EENTRO = -0.01256070
eigenvalues EBANDS = -2398.00183196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.46323789 eV
energy without entropy = -402.45067720 energy(sigma->0) = -402.45905099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13157
total energy-change (2. order) :-0.5468932E+01 (-0.2219852E+00)
number of electron 674.0000010 magnetization 24.5974181
augmentation part 199.9709905 magnetization 16.7128981
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.106582 electrons x Angstroem
Tr[quadrupol] -14370.164379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction 5.036394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48474E+00 rms(broyden)= 0.48472E+00
rms(prec ) = 0.51557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
5.1134 2.4141 1.5558 1.5558 0.7371 0.7371 0.6052 0.6052 0.4911 0.4911
0.1170 0.3058 0.3058 0.2752 0.2640 0.2077 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.68837646
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403690.34950723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61134321
PAW double counting = 61328.36691491 -59704.05334433
entropy T*S EENTRO = -0.02241258
eigenvalues EBANDS = -2347.30430660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.93216976 eV
energy without entropy = -407.90975718 energy(sigma->0) = -407.92469890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12297
total energy-change (2. order) :-0.2177021E+01 (-0.9211922E-01)
number of electron 674.0000010 magnetization 23.3094210
augmentation part 199.9131025 magnetization 17.4378841
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.102325 electrons x Angstroem
Tr[quadrupol] -14371.961980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000306 eV
added-field ion interaction -4.224649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51450E+00 rms(broyden)= 0.51449E+00
rms(prec ) = 0.55862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
5.1734 2.4203 1.5630 1.5630 0.7346 0.7346 0.6056 0.6056 0.4838 0.4838
0.1170 0.3080 0.3080 0.2632 0.2632 0.2064 0.1999 0.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.42735979
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403716.39825500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87850988
PAW double counting = 61249.47639963 -59624.86305374
entropy T*S EENTRO = -0.02916748
eigenvalues EBANDS = -2312.73175027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10919079 eV
energy without entropy = -410.08002331 energy(sigma->0) = -410.09946830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.1975696E+00 (-0.8644276E-02)
number of electron 674.0000010 magnetization 23.3781119
augmentation part 199.8981708 magnetization 18.1398039
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.160889 electrons x Angstroem
Tr[quadrupol] -14372.592645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000757 eV
added-field ion interaction -6.162488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49269E+00 rms(broyden)= 0.49269E+00
rms(prec ) = 0.52832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8682
5.1341 2.4100 1.5542 1.5542 0.7456 0.7456 0.6046 0.6046 0.5040 0.5040
0.2673 0.1170 0.3042 0.3042 0.2823 0.2670 0.2048 0.2048 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.48906965
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403724.36214805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75113609
PAW double counting = 61234.26151885 -59609.65627026
entropy T*S EENTRO = -0.02890954
eigenvalues EBANDS = -2302.89192356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30676041 eV
energy without entropy = -410.27785087 energy(sigma->0) = -410.29712390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) : 0.2280135E-01 (-0.1395310E-02)
number of electron 674.0000010 magnetization 23.7298915
augmentation part 199.8994877 magnetization 18.4547091
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.159608 electrons x Angstroem
Tr[quadrupol] -14372.598819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000745 eV
added-field ion interaction -5.637224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49177E+00 rms(broyden)= 0.49177E+00
rms(prec ) = 0.52857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
5.1710 2.4097 1.5523 1.5523 0.4890 0.7517 0.7517 0.6045 0.6045 0.4964
0.4964 0.1170 0.3058 0.3058 0.2700 0.2700 0.2035 0.2035 0.1941 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.01434548
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403723.90147826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77135443
PAW double counting = 61235.11034237 -59610.50905639
entropy T*S EENTRO = -0.02903213
eigenvalues EBANDS = -2303.87120097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28395906 eV
energy without entropy = -410.25492693 energy(sigma->0) = -410.27428168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) : 0.1061089E+00 (-0.9784642E-03)
number of electron 674.0000010 magnetization 25.5870464
augmentation part 199.9163461 magnetization 20.0730890
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.132069 electrons x Angstroem
Tr[quadrupol] -14372.447726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000510 eV
added-field ion interaction -4.664559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47700E+00 rms(broyden)= 0.47700E+00
rms(prec ) = 0.49891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9274
5.3272 2.3667 1.9279 1.5815 1.5815 0.7843 0.7843 0.6020 0.6020 0.5955
0.5955 0.5202 0.1170 0.3557 0.3078 0.3078 0.2621 0.2621 0.2083 0.1974
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98724521
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403720.27975629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83348759
PAW double counting = 61233.42622728 -59608.77199290
entropy T*S EENTRO = -0.03112950
eigenvalues EBANDS = -2308.47269795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17785014 eV
energy without entropy = -410.14672065 energy(sigma->0) = -410.16747365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14326
total energy-change (2. order) : 0.2289843E-01 (-0.1173944E-01)
number of electron 674.0000010 magnetization 28.5287721
augmentation part 199.9322089 magnetization 22.0639414
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.003082 electrons x Angstroem
Tr[quadrupol] -14371.484579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.118062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53624E+00 rms(broyden)= 0.53623E+00
rms(prec ) = 0.55010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
5.2991 3.0734 2.3643 1.5757 1.5757 0.8123 0.8123 0.6016 0.6016 0.6039
0.6039 0.4894 0.4180 0.1170 0.3005 0.3005 0.2945 0.2642 0.2409 0.2091
0.1946 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77037621
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403699.27333547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81835908
PAW double counting = 61252.19767778 -59627.54235575
entropy T*S EENTRO = -0.02843750
eigenvalues EBANDS = -2334.22800247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15495171 eV
energy without entropy = -410.12651421 energy(sigma->0) = -410.14547254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14004
total energy-change (2. order) : 0.6411711E+00 (-0.8825849E-02)
number of electron 674.0000010 magnetization 31.2105952
augmentation part 199.9674996 magnetization 23.2343026
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.126669 electrons x Angstroem
Tr[quadrupol] -14370.033971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction 5.229701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55712E+00 rms(broyden)= 0.55712E+00
rms(prec ) = 0.57506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
5.3320 4.4821 2.3768 1.5470 1.5470 0.8156 0.8156 0.6074 0.6074 0.5986
0.5986 0.4852 0.4852 0.4727 0.1170 0.3084 0.3084 0.3132 0.2497 0.2461
0.2085 0.1962 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.88154640
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403671.74418857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50384089
PAW double counting = 61274.68240885 -59649.99026563
entropy T*S EENTRO = -0.01776544
eigenvalues EBANDS = -2366.96012355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51378064 eV
energy without entropy = -409.49601520 energy(sigma->0) = -409.50785882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12846
total energy-change (2. order) : 0.5072134E+00 (-0.5110475E-02)
number of electron 674.0000010 magnetization 31.7298264
augmentation part 199.9864792 magnetization 22.6540007
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.200304 electrons x Angstroem
Tr[quadrupol] -14368.957262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001174 eV
added-field ion interaction 8.269831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60721E+00 rms(broyden)= 0.60720E+00
rms(prec ) = 0.62332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
5.3199 4.5686 2.3782 1.5458 1.5458 0.8131 0.8131 0.6088 0.6088 0.5997
0.5997 0.4873 0.4873 0.4768 0.1170 0.3083 0.3083 0.3139 0.2488 0.2473
0.2084 0.1962 0.1888 0.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.92097199
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403652.50783320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19793899
PAW double counting = 61286.25958640 -59661.45159020
entropy T*S EENTRO = -0.00924608
eigenvalues EBANDS = -2389.54716150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00656719 eV
energy without entropy = -408.99732110 energy(sigma->0) = -409.00348516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.1903296E-01 (-0.3475325E-03)
number of electron 674.0000010 magnetization 21.5703200
augmentation part 199.9894376 magnetization 12.3334513
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.214095 electrons x Angstroem
Tr[quadrupol] -14368.780918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001341 eV
added-field ion interaction 8.839238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61699E+00 rms(broyden)= 0.61699E+00
rms(prec ) = 0.63146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
6.9930 2.1663 2.1663 2.2688 1.5977 1.5977 0.9177 0.9177 0.6081 0.6081
0.5920 0.5920 0.5460 0.5293 0.5293 0.1170 0.3071 0.3071 0.3137 0.2500
0.2500 0.2085 0.1910 0.1977 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.49021125
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403649.62109216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25161753
PAW double counting = 61288.87631069 -59664.03918781
entropy T*S EENTRO = -0.00917227
eigenvalues EBANDS = -2393.06698787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98753423 eV
energy without entropy = -408.97836196 energy(sigma->0) = -408.98447681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17024
total energy-change (2. order) :-0.1965772E+01 (-0.4324493E-01)
number of electron 674.0000010 magnetization 9.5507960
augmentation part 199.9676432 magnetization 4.8399504
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.094978 electrons x Angstroem
Tr[quadrupol] -14372.403536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction -3.637944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66925E+00 rms(broyden)= 0.66923E+00
rms(prec ) = 0.69223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
9.7105 2.7749 2.7749 2.2457 1.6323 1.6323 0.9996 0.9996 0.6080 0.6080
0.6323 0.6323 0.5607 0.5607 0.5497 0.1170 0.3314 0.3077 0.3077 0.2855
0.2538 0.2342 0.2086 0.1951 0.1951 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.01410656
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403703.62518403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00233647
PAW double counting = 61229.16605170 -59604.87677456
entropy T*S EENTRO = -0.02635207
eigenvalues EBANDS = -2325.73825702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95330653 eV
energy without entropy = -410.92695446 energy(sigma->0) = -410.94452251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17415
total energy-change (2. order) :-0.1043988E+01 (-0.4945966E-01)
number of electron 674.0000010 magnetization 3.8638628
augmentation part 199.9320939 magnetization 2.5902682
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.402112 electrons x Angstroem
Tr[quadrupol] -14376.609376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004730 eV
added-field ion interaction -9.403301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47874E+00 rms(broyden)= 0.47871E+00
rms(prec ) = 0.49470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
12.4412 2.7443 2.7443 2.2295 1.6653 1.6653 0.9519 0.9519 0.6984 0.6984
0.6064 0.6064 0.5460 0.5460 0.4396 0.4396 0.1170 0.3400 0.3064 0.3064
0.2974 0.2522 0.2439 0.2086 0.1958 0.1919 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.24428316
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403757.38514995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00391553
PAW double counting = 61137.27534933 -59513.27196633
entropy T*S EENTRO = 0.01875428
eigenvalues EBANDS = -2266.01324695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.99729451 eV
energy without entropy = -412.01604879 energy(sigma->0) = -412.00354594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16179
total energy-change (2. order) :-0.8102405E+00 (-0.2052543E-01)
number of electron 674.0000010 magnetization 5.3040882
augmentation part 199.9399890 magnetization 4.8782153
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.573204 electrons x Angstroem
Tr[quadrupol] -14378.842548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009612 eV
added-field ion interaction -8.273592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35329E+00 rms(broyden)= 0.35328E+00
rms(prec ) = 0.36853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
13.0464 2.6720 2.6720 2.1441 1.7343 1.7343 0.8251 0.8251 0.8197 0.8197
0.6013 0.6013 0.6315 0.5788 0.5016 0.5016 0.4357 0.1170 0.3343 0.3059
0.3059 0.2917 0.2530 0.2393 0.2086 0.1956 0.1930 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.36911098
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403783.00717387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30979039
PAW double counting = 61108.18791708 -59484.43047593
entropy T*S EENTRO = 0.00174586
eigenvalues EBANDS = -2241.36921591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80753499 eV
energy without entropy = -412.80928085 energy(sigma->0) = -412.80811694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15083
total energy-change (2. order) :-0.2393100E+00 (-0.6972285E-02)
number of electron 674.0000010 magnetization 7.2027386
augmentation part 199.9473769 magnetization 6.5189129
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.591815 electrons x Angstroem
Tr[quadrupol] -14378.739927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010246 eV
added-field ion interaction -6.776473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32595E+00 rms(broyden)= 0.32595E+00
rms(prec ) = 0.35157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
14.1748 2.8054 2.8054 1.9490 1.8672 1.8672 0.9889 0.9889 0.8914 0.8914
0.6056 0.6056 0.6344 0.6344 0.5337 0.5337 0.5236 0.1170 0.3412 0.3061
0.3061 0.2964 0.2528 0.2400 0.2086 0.2013 0.1951 0.1916 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.86559486
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403777.41044136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11205512
PAW double counting = 61153.33307302 -59529.86343573
entropy T*S EENTRO = 0.00443286
eigenvalues EBANDS = -2248.21889017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04684499 eV
energy without entropy = -413.05127785 energy(sigma->0) = -413.04832261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15106
total energy-change (2. order) :-0.1450428E+00 (-0.7587285E-02)
number of electron 674.0000010 magnetization 5.3880977
augmentation part 199.9600651 magnetization 4.4373343
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.574608 electrons x Angstroem
Tr[quadrupol] -14378.276325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009659 eV
added-field ion interaction -4.865044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32916E+00 rms(broyden)= 0.32915E+00
rms(prec ) = 0.35139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
17.0649 2.7962 2.7962 2.0727 2.0727 1.6977 1.0366 1.0366 1.0176 1.0176
0.6062 0.6062 0.6330 0.6330 0.5287 0.5287 0.5183 0.1170 0.3608 0.3062
0.3062 0.3048 0.2814 0.2528 0.2404 0.2086 0.1956 0.1926 0.1829 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77761154
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403762.85331310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92249728
PAW double counting = 61214.33434310 -59591.31710359
entropy T*S EENTRO = 0.01254150
eigenvalues EBANDS = -2264.19923093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.19188779 eV
energy without entropy = -413.20442930 energy(sigma->0) = -413.19606829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14399
total energy-change (2. order) :-0.4243501E+00 (-0.4756476E-02)
number of electron 674.0000010 magnetization 3.3300154
augmentation part 200.0041395 magnetization 2.5907646
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.556637 electrons x Angstroem
Tr[quadrupol] -14377.491118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009064 eV
added-field ion interaction -26.303164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20349E+00 rms(broyden)= 0.20349E+00
rms(prec ) = 0.21464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
19.9387 2.6438 2.6438 2.2748 2.2748 1.5368 1.1799 1.1799 0.9929 0.9929
0.7050 0.7050 0.6052 0.6052 0.5524 0.5524 0.4968 0.4968 0.1170 0.3471
0.3061 0.3061 0.3082 0.2737 0.2535 0.2391 0.2086 0.1956 0.1928 0.1824
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.34008625
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403750.48347581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30548717
PAW double counting = 61246.28792094 -59623.86823353
entropy T*S EENTRO = 0.00679624
eigenvalues EBANDS = -2254.33558554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61623786 eV
energy without entropy = -413.62303410 energy(sigma->0) = -413.61850328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13152
total energy-change (2. order) :-0.2428386E+00 (-0.2604203E-02)
number of electron 674.0000010 magnetization 2.2836936
augmentation part 200.0547900 magnetization 1.9173825
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.541620 electrons x Angstroem
Tr[quadrupol] -14376.961853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008582 eV
added-field ion interaction -35.289415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14371E+00 rms(broyden)= 0.14371E+00
rms(prec ) = 0.15576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
21.4103 2.5823 2.5823 2.4018 2.4018 1.4700 1.3195 1.3195 0.9690 0.9690
0.7612 0.7612 0.6048 0.6048 0.6438 0.4999 0.4999 0.5111 0.1170 0.3824
0.3321 0.3062 0.3062 0.2984 0.2532 0.2532 0.2400 0.2086 0.1955 0.1929
0.1825 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.35431726
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403736.28255320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88772411
PAW double counting = 61243.85043218 -59621.77037679
entropy T*S EENTRO = 0.00082485
eigenvalues EBANDS = -2259.03021129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85907647 eV
energy without entropy = -413.85990132 energy(sigma->0) = -413.85935142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12180
total energy-change (2. order) :-0.1492344E+00 (-0.1398430E-02)
number of electron 674.0000010 magnetization 2.1352367
augmentation part 200.0994255 magnetization 1.9799488
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.519360 electrons x Angstroem
Tr[quadrupol] -14376.318938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007891 eV
added-field ion interaction -36.938223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11404E+00 rms(broyden)= 0.11404E+00
rms(prec ) = 0.13079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
21.7593 2.5707 2.5707 2.4455 2.4455 1.5412 1.3402 1.3402 0.9623 0.9623
0.7929 0.7929 0.6046 0.6046 0.6387 0.5043 0.5043 0.5141 0.5141 0.1170
0.3610 0.3172 0.3061 0.3061 0.2825 0.2533 0.2407 0.2407 0.2086 0.1956
0.1929 0.1824 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.70620031
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403714.55218172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57927676
PAW double counting = 61244.46181730 -59622.62426832
entropy T*S EENTRO = -0.00069377
eigenvalues EBANDS = -2278.70922783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00831085 eV
energy without entropy = -414.00761708 energy(sigma->0) = -414.00807960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11084
total energy-change (2. order) :-0.1248580E+00 (-0.6428190E-03)
number of electron 674.0000010 magnetization 2.0182834
augmentation part 200.1110390 magnetization 1.8806736
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.487993 electrons x Angstroem
Tr[quadrupol] -14375.841709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006967 eV
added-field ion interaction -36.163291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10185E+00 rms(broyden)= 0.10185E+00
rms(prec ) = 0.11162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
21.9312 2.5582 2.5582 2.5250 2.5250 1.6163 1.3695 1.3695 0.9395 0.9395
0.8687 0.8687 0.6050 0.6050 0.6262 0.6262 0.5132 0.5132 0.5418 0.3928
0.1170 0.3292 0.3055 0.3055 0.2945 0.2618 0.2551 0.2385 0.2088 0.2082
0.1956 0.1928 0.1825 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.48205713
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403700.04065148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39264003
PAW double counting = 61247.91115064 -59626.11597027
entropy T*S EENTRO = -0.00085060
eigenvalues EBANDS = -2293.89231067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.13316881 eV
energy without entropy = -414.13231821 energy(sigma->0) = -414.13288528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.1569322E+00 (-0.8737568E-03)
number of electron 674.0000010 magnetization 1.7508726
augmentation part 200.1202461 magnetization 1.6161845
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.445380 electrons x Angstroem
Tr[quadrupol] -14375.270441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005803 eV
added-field ion interaction -33.005413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91287E-01 rms(broyden)= 0.91284E-01
rms(prec ) = 0.99879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
22.1207 2.7604 2.7604 2.5469 2.5469 1.7036 1.4340 1.4340 1.0774 0.9422
0.9422 0.8650 0.6053 0.6053 0.6952 0.6952 0.4997 0.4997 0.5104 0.5104
0.1170 0.3495 0.3064 0.3064 0.3152 0.2877 0.2532 0.2418 0.2416 0.2086
0.1955 0.1929 0.1825 0.1681 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.64109877
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403681.34645005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16935270
PAW double counting = 61254.11392222 -59632.35956472
entropy T*S EENTRO = -0.00106790
eigenvalues EBANDS = -2315.63815839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29010096 eV
energy without entropy = -414.28903306 energy(sigma->0) = -414.28974499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12436
total energy-change (2. order) :-0.1289721E+00 (-0.1674375E-02)
number of electron 674.0000010 magnetization 1.4295890
augmentation part 200.1398744 magnetization 1.3162243
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.375382 electrons x Angstroem
Tr[quadrupol] -14374.259277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004122 eV
added-field ion interaction -26.698157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66880E-01 rms(broyden)= 0.66877E-01
rms(prec ) = 0.75054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
22.3346 2.9926 2.9926 2.5426 2.5426 1.8835 1.4342 1.4342 1.3087 0.9570
0.9570 0.7966 0.7276 0.7276 0.6051 0.6051 0.5381 0.5381 0.4983 0.4983
0.4210 0.1170 0.3437 0.3053 0.3053 0.3092 0.2815 0.2532 0.2439 0.2396
0.2086 0.1956 0.1928 0.1824 0.1694 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.95003532
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403648.06399064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91287455
PAW double counting = 61262.90751940 -59641.22486186
entropy T*S EENTRO = -0.00165412
eigenvalues EBANDS = -2355.02976210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41907304 eV
energy without entropy = -414.41741892 energy(sigma->0) = -414.41852166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12257
total energy-change (2. order) :-0.1010680E+00 (-0.1360176E-02)
number of electron 674.0000010 magnetization 0.9877346
augmentation part 200.1619690 magnetization 0.9049143
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.314078 electrons x Angstroem
Tr[quadrupol] -14373.210747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002886 eV
added-field ion interaction -20.463840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52959E-01 rms(broyden)= 0.52956E-01
rms(prec ) = 0.55859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
22.6626 3.5488 2.5453 2.5453 2.5916 2.5916 1.4427 1.4427 1.2439 0.9516
0.9516 0.7866 0.7866 0.6051 0.6051 0.7451 0.6251 0.6251 0.5016 0.5016
0.5282 0.1170 0.3558 0.3280 0.3065 0.3065 0.2993 0.2808 0.2530 0.2428
0.2391 0.2086 0.1955 0.1929 0.1824 0.1691 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.18558890
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403614.49421250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68609294
PAW double counting = 61267.05235448 -59645.40550517
entropy T*S EENTRO = -0.00202740
eigenvalues EBANDS = -2394.67319873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52014107 eV
energy without entropy = -414.51811367 energy(sigma->0) = -414.51946527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12698
total energy-change (2. order) :-0.1398833E+00 (-0.1968363E-02)
number of electron 674.0000010 magnetization 0.7066272
augmentation part 200.1809479 magnetization 0.6637288
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.238882 electrons x Angstroem
Tr[quadrupol] -14371.855607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001669 eV
added-field ion interaction -14.138966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44220E-01 rms(broyden)= 0.44217E-01
rms(prec ) = 0.48635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
22.7829 4.7690 2.5437 2.5437 2.5829 2.5829 1.4406 1.4406 1.1496 1.0323
1.0323 0.9394 0.9394 0.7099 0.7099 0.6051 0.6051 0.5658 0.5658 0.5000
0.5000 0.4165 0.1170 0.3564 0.3187 0.3063 0.3063 0.2928 0.2749 0.2530
0.2430 0.2389 0.2086 0.1955 0.1929 0.1824 0.1691 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.51167953
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403575.32136243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43047895
PAW double counting = 61266.05327703 -59644.33528235
entropy T*S EENTRO = -0.00168952
eigenvalues EBANDS = -2440.12789195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66002432 eV
energy without entropy = -414.65833480 energy(sigma->0) = -414.65946115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12354
total energy-change (2. order) :-0.1126913E+00 (-0.1550190E-02)
number of electron 674.0000010 magnetization 0.5514236
augmentation part 200.1944189 magnetization 0.5180596
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.174005 electrons x Angstroem
Tr[quadrupol] -14370.593753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000886 eV
added-field ion interaction -9.260702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37152E-01 rms(broyden)= 0.37149E-01
rms(prec ) = 0.42952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
22.6851 5.9816 2.5389 2.5389 2.6212 2.6212 1.6428 1.3968 1.3968 1.0640
1.0640 0.9408 0.9408 0.7224 0.7224 0.6051 0.6051 0.5796 0.5796 0.5003
0.5003 0.5053 0.1170 0.3869 0.3401 0.3060 0.3060 0.3081 0.2904 0.2674
0.2530 0.2430 0.2387 0.2086 0.1955 0.1929 0.1824 0.1691 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.39072683
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403542.77140497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24025995
PAW double counting = 61268.91742073 -59647.14736794
entropy T*S EENTRO = -0.00141732
eigenvalues EBANDS = -2477.53169931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77271562 eV
energy without entropy = -414.77129829 energy(sigma->0) = -414.77224318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12020
total energy-change (2. order) :-0.8851059E-01 (-0.1107689E-02)
number of electron 674.0000010 magnetization 0.2942825
augmentation part 200.2049619 magnetization 0.2516832
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.123233 electrons x Angstroem
Tr[quadrupol] -14369.456110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction -6.190876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35393E-01 rms(broyden)= 0.35391E-01
rms(prec ) = 0.37674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
22.7595 7.0174 2.5415 2.5415 2.6096 2.6096 2.0379 1.4226 1.4226 1.0516
1.0516 0.9425 0.9425 0.7373 0.7373 0.6051 0.6051 0.6384 0.6384 0.5016
0.5016 0.5350 0.4564 0.1170 0.3542 0.3283 0.3064 0.3064 0.3064 0.2835
0.2626 0.2530 0.2429 0.2385 0.2086 0.1955 0.1929 0.1824 0.1691 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.46099389
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403517.45990888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10264576
PAW double counting = 61278.52122017 -59656.78633217
entropy T*S EENTRO = -0.00144465
eigenvalues EBANDS = -2505.82916673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86122621 eV
energy without entropy = -414.85978155 energy(sigma->0) = -414.86074466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11196
total energy-change (2. order) :-0.5127216E-01 (-0.3947890E-03)
number of electron 674.0000010 magnetization -0.0080214
augmentation part 200.2070531 magnetization -0.0215311
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.110245 electrons x Angstroem
Tr[quadrupol] -14368.986387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction -4.880573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30936E-01 rms(broyden)= 0.30935E-01
rms(prec ) = 0.33323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
22.9697 8.1522 2.5439 2.5439 2.7023 2.7023 2.2630 1.4471 1.4471 1.0587
1.0587 0.9422 0.9422 0.9468 0.7213 0.7213 0.6051 0.6051 0.5790 0.5790
0.5003 0.5003 0.5121 0.1170 0.3749 0.3485 0.3171 0.3060 0.3060 0.2882
0.2817 0.2544 0.2513 0.2437 0.2384 0.2086 0.1955 0.1929 0.1824 0.1691
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77138657
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403508.09808584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04553580
PAW double counting = 61283.21049309 -59661.50928580
entropy T*S EENTRO = -0.00144828
eigenvalues EBANDS = -2516.46186032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91249837 eV
energy without entropy = -414.91105008 energy(sigma->0) = -414.91201561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10945
total energy-change (2. order) :-0.4344325E-01 (-0.2137485E-03)
number of electron 674.0000010 magnetization -0.1014976
augmentation part 200.2027927 magnetization -0.0687962
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.118945 electrons x Angstroem
Tr[quadrupol] -14368.846634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -4.910832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24087E-01 rms(broyden)= 0.24087E-01
rms(prec ) = 0.26201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
23.0312 8.8433 2.5424 2.5424 2.7860 2.7860 2.3558 1.4404 1.4404 1.1124
1.1124 1.1047 0.9391 0.9391 0.6051 0.6051 0.7161 0.7161 0.6602 0.4997
0.4997 0.5388 0.5388 0.4721 0.1170 0.3731 0.3391 0.3064 0.3064 0.3103
0.2902 0.2734 0.2529 0.2474 0.2427 0.2384 0.2086 0.1955 0.1929 0.1824
0.1691 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.74106841
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403507.07714875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01966133
PAW double counting = 61282.32002417 -59660.61144129
entropy T*S EENTRO = -0.00131431
eigenvalues EBANDS = -2517.47755758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95594161 eV
energy without entropy = -414.95462731 energy(sigma->0) = -414.95550351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10772
total energy-change (2. order) :-0.2829820E-01 (-0.1070210E-03)
number of electron 674.0000010 magnetization -0.0461343
augmentation part 200.1960119 magnetization -0.0021930
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.132234 electrons x Angstroem
Tr[quadrupol] -14368.836964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000512 eV
added-field ion interaction -5.064926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19492E-01 rms(broyden)= 0.19492E-01
rms(prec ) = 0.21608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
22.9928 9.4673 2.5412 2.5412 2.7902 2.7902 2.5043 1.4242 1.4242 1.2995
1.2094 1.2094 0.9400 0.9400 0.8161 0.7216 0.7216 0.6051 0.6051 0.5561
0.5561 0.5009 0.5009 0.5266 0.1170 0.3911 0.3661 0.3301 0.3062 0.3062
0.3090 0.2880 0.2712 0.2530 0.2436 0.2436 0.2383 0.2086 0.1955 0.1929
0.1824 0.1691 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58687706
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403508.76322336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00975714
PAW double counting = 61280.45432595 -59658.72019543
entropy T*S EENTRO = -0.00126056
eigenvalues EBANDS = -2515.68128703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98423982 eV
energy without entropy = -414.98297925 energy(sigma->0) = -414.98381963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) :-0.2601810E-01 (-0.6611692E-04)
number of electron 674.0000010 magnetization -0.0553072
augmentation part 200.1880613 magnetization -0.0267553
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.146961 electrons x Angstroem
Tr[quadrupol] -14368.847280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000632 eV
added-field ion interaction -5.629036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11619E-01 rms(broyden)= 0.11618E-01
rms(prec ) = 0.12740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
23.1367 10.0494 3.0846 3.0846 2.5400 2.5400 2.1382 2.1382 1.4112 1.4112
1.1070 1.1070 0.9412 0.9412 0.9628 0.7306 0.7306 0.6051 0.6051 0.6047
0.6047 0.5006 0.5006 0.5463 0.4842 0.1170 0.3903 0.3498 0.3221 0.3062
0.3062 0.3069 0.2878 0.2698 0.2529 0.2385 0.2447 0.2421 0.2086 0.1955
0.1929 0.1824 0.1691 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.02264674
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403511.51171522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00233455
PAW double counting = 61280.06066354 -59658.31098970
entropy T*S EENTRO = -0.00140903
eigenvalues EBANDS = -2512.40255522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01025792 eV
energy without entropy = -415.00884889 energy(sigma->0) = -415.00978824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11189
total energy-change (2. order) :-0.4189948E-01 (-0.6106915E-04)
number of electron 674.0000010 magnetization -0.0482617
augmentation part 200.1800025 magnetization -0.0215069
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.166453 electrons x Angstroem
Tr[quadrupol] -14368.968641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000811 eV
added-field ion interaction -5.878991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86907E-02 rms(broyden)= 0.86893E-02
rms(prec ) = 0.94395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
23.2267 10.0724 2.3648 2.3648 2.6543 2.5570 1.9616 1.5360 1.5360 0.9845
0.9845 1.0315 1.0315 0.6582 0.6582 0.6493 0.6493 0.6301 0.5217 0.4751
0.4751 0.2545 0.2545 0.3738 0.3492 0.3492 0.3218 0.3091 0.1671 0.1693
0.1794 0.1873 0.1950 0.2088 0.2834 0.2709 0.2514 0.2514 0.2393 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.77251327
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403515.81597361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98411750
PAW double counting = 61279.24470655 -59657.48885626
entropy T*S EENTRO = -0.00140291
eigenvalues EBANDS = -2507.87802834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05215740 eV
energy without entropy = -415.05075448 energy(sigma->0) = -415.05168976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10678
total energy-change (2. order) :-0.2394514E-01 (-0.2778135E-04)
number of electron 674.0000010 magnetization 0.0547692
augmentation part 200.1757999 magnetization 0.0777239
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.181081 electrons x Angstroem
Tr[quadrupol] -14369.069659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000959 eV
added-field ion interaction -6.395655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81479E-02 rms(broyden)= 0.81470E-02
rms(prec ) = 0.85131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
23.0081 10.6764 2.3872 2.3872 2.8102 2.5072 2.1072 1.5784 1.5784 0.9845
0.9845 1.0684 1.0684 0.7307 0.7307 0.6812 0.6812 0.5701 0.5701 0.5842
0.5143 0.3848 0.3511 0.3511 0.3351 0.2332 0.2332 0.1670 0.1713 0.1713
0.3100 0.1835 0.1954 0.2087 0.2819 0.2890 0.2683 0.2512 0.2512 0.2389
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.25570034
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403519.54169878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97873235
PAW double counting = 61277.89622038 -59656.13506892
entropy T*S EENTRO = -0.00141915
eigenvalues EBANDS = -2503.65933515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07610253 eV
energy without entropy = -415.07468338 energy(sigma->0) = -415.07562948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10636
total energy-change (2. order) :-0.1502047E-01 (-0.1588302E-04)
number of electron 674.0000010 magnetization 0.0671647
augmentation part 200.1755862 magnetization 0.0653752
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.186625 electrons x Angstroem
Tr[quadrupol] -14369.093660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001019 eV
added-field ion interaction -6.034622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52566E-02 rms(broyden)= 0.52561E-02
rms(prec ) = 0.58018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
23.0151 11.0608 3.0495 2.3744 2.3744 2.5100 2.1640 1.5763 1.5763 1.0075
1.0075 1.0865 1.0865 0.8623 0.8623 0.6797 0.6797 0.6108 0.5647 0.5647
0.5296 0.4787 0.3884 0.3468 0.3468 0.2381 0.2381 0.3271 0.3096 0.1671
0.1699 0.1753 0.1847 0.1954 0.2088 0.2816 0.2709 0.2530 0.2530 0.2395
0.2433 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.61667361
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403520.32576232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96776522
PAW double counting = 61277.09957283 -59655.33651384
entropy T*S EENTRO = -0.00145005
eigenvalues EBANDS = -2503.24217486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09112300 eV
energy without entropy = -415.08967295 energy(sigma->0) = -415.09063965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9009
total energy-change (2. order) :-0.6978161E-02 (-0.7433262E-05)
number of electron 674.0000010 magnetization 0.0113478
augmentation part 200.1759695 magnetization 0.0038590
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.192057 electrons x Angstroem
Tr[quadrupol] -14368.724262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001079 eV
added-field ion interaction -13.659570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52062E-02 rms(broyden)= 0.52059E-02
rms(prec ) = 0.66951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
23.1824 11.2352 3.3904 2.3752 2.3752 2.5917 2.0664 1.5425 1.5425 1.2520
1.2520 0.9633 0.9633 0.9767 0.9767 0.6764 0.6764 0.6457 0.5869 0.5869
0.5418 0.5039 0.3837 0.3837 0.3675 0.3345 0.3275 0.1670 0.1700 0.1731
0.2367 0.2367 0.3085 0.1876 0.1949 0.2086 0.2802 0.2729 0.2551 0.2551
0.2501 0.2397 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.99166545
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403521.15315718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96308813
PAW double counting = 61276.09814012 -59654.33524465
entropy T*S EENTRO = -0.00148818
eigenvalues EBANDS = -2494.79187127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09810116 eV
energy without entropy = -415.09661299 energy(sigma->0) = -415.09760511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8062
total energy-change (2. order) :-0.3388275E-02 (-0.3889803E-05)
number of electron 674.0000010 magnetization 0.0103335
augmentation part 200.1758030 magnetization 0.0118962
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.199436 electrons x Angstroem
Tr[quadrupol] -14368.583596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001164 eV
added-field ion interaction -17.754600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43666E-02 rms(broyden)= 0.43664E-02
rms(prec ) = 0.63077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
23.1548 11.4562 3.7342 2.3569 2.3569 2.6462 2.0209 1.6801 1.6801 1.2899
1.2899 0.9611 0.9611 1.0653 1.0653 0.6867 0.6867 0.5721 0.5721 0.6126
0.5758 0.5758 0.5099 0.3949 0.3515 0.3515 0.3321 0.3173 0.3069 0.1670
0.1698 0.1733 0.2349 0.2349 0.1875 0.1950 0.2084 0.2806 0.2728 0.2547
0.2547 0.2397 0.2429 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.89655091
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403522.43220077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96210738
PAW double counting = 61275.14423226 -59653.38234084
entropy T*S EENTRO = -0.00149485
eigenvalues EBANDS = -2489.41910993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10148944 eV
energy without entropy = -415.09999459 energy(sigma->0) = -415.10099116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7246
total energy-change (2. order) :-0.1218740E-02 (-0.2098867E-05)
number of electron 674.0000010 magnetization 0.0007593
augmentation part 200.1759241 magnetization 0.0013362
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.203433 electrons x Angstroem
Tr[quadrupol] -14368.558931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001211 eV
added-field ion interaction -19.324429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22157E-02 rms(broyden)= 0.22154E-02
rms(prec ) = 0.28770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
15.1317 10.2936 3.3280 2.2906 2.2906 2.6741 2.0395 1.4931 1.1860 1.1860
1.1077 0.8401 0.8401 0.9119 0.5952 0.5952 0.6507 0.5845 0.5845 0.5408
0.4081 0.3892 0.3551 0.1670 0.1695 0.1751 0.1839 0.1933 0.2233 0.2233
0.3184 0.3184 0.3159 0.2959 0.2744 0.2650 0.2499 0.2374 0.2446 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.32667519
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403523.45303536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96292702
PAW double counting = 61274.58674699 -59652.82286840
entropy T*S EENTRO = -0.00149042
eigenvalues EBANDS = -2486.83242960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10270818 eV
energy without entropy = -415.10121776 energy(sigma->0) = -415.10221137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6993
total energy-change (2. order) : 0.6162144E-04 (-0.1895366E-05)
number of electron 674.0000010 magnetization -0.0128625
augmentation part 200.1769511 magnetization -0.0111949
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.204590 electrons x Angstroem
Tr[quadrupol] -14368.551943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001225 eV
added-field ion interaction -20.044709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16458E-02 rms(broyden)= 0.16454E-02
rms(prec ) = 0.18667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
15.3564 10.7996 3.7623 2.3474 2.3474 2.7083 2.0100 1.5112 1.1756 1.1756
1.1677 0.9262 0.9262 0.7912 0.7912 0.6154 0.6154 0.6013 0.6013 0.5400
0.4246 0.3906 0.3613 0.3613 0.1617 0.1675 0.1688 0.3208 0.3208 0.3081
0.1813 0.1934 0.2167 0.2167 0.2799 0.2749 0.2664 0.2496 0.2366 0.2440
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.60638078
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403523.88984932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96304756
PAW double counting = 61274.26054889 -59652.49409898
entropy T*S EENTRO = -0.00146959
eigenvalues EBANDS = -2485.67797231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10264656 eV
energy without entropy = -415.10117697 energy(sigma->0) = -415.10215670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6667
total energy-change (2. order) :-0.9569583E-03 (-0.1099114E-05)
number of electron 674.0000010 magnetization -0.0127098
augmentation part 200.1765018 magnetization -0.0085236
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.208037 electrons x Angstroem
Tr[quadrupol] -14368.608558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001266 eV
added-field ion interaction -19.761778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15001E-02 rms(broyden)= 0.14997E-02
rms(prec ) = 0.16150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
15.5194 11.0210 3.9463 2.3508 2.3508 2.7071 2.0616 1.4310 1.2388 1.1704
1.1704 0.9754 0.9754 0.8526 0.8526 0.6242 0.6242 0.6378 0.5642 0.5642
0.5537 0.3998 0.3864 0.3467 0.3297 0.3297 0.1616 0.1675 0.1688 0.3168
0.3049 0.1826 0.1925 0.2162 0.2162 0.2731 0.2731 0.2714 0.2342 0.2497
0.2417 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.88927057
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403524.83118570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96537015
PAW double counting = 61274.20657151 -59652.44161799
entropy T*S EENTRO = -0.00146694
eigenvalues EBANDS = -2485.02131152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10360352 eV
energy without entropy = -415.10213657 energy(sigma->0) = -415.10311454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6481
total energy-change (2. order) :-0.4743211E-03 (-0.6455189E-06)
number of electron 674.0000010 magnetization 0.0040729
augmentation part 200.1762270 magnetization 0.0078804
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.210099 electrons x Angstroem
Tr[quadrupol] -14368.651028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001291 eV
added-field ion interaction -19.330800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15568E-02 rms(broyden)= 0.15564E-02
rms(prec ) = 0.20081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
15.6048 11.1733 4.3262 2.2872 2.2872 2.7571 2.0459 1.6748 1.6748 1.1644
1.1644 0.9990 0.9990 0.9239 0.9239 0.7267 0.6182 0.6182 0.5473 0.5473
0.5094 0.5094 0.3945 0.1471 0.3756 0.3579 0.1672 0.1690 0.3201 0.3201
0.3099 0.1840 0.1914 0.2013 0.2226 0.2226 0.2882 0.2774 0.2654 0.2577
0.2482 0.2411 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.32022378
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403525.35576560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96668573
PAW double counting = 61274.28002623 -59652.51582239
entropy T*S EENTRO = -0.00147800
eigenvalues EBANDS = -2484.92871400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10407784 eV
energy without entropy = -415.10259984 energy(sigma->0) = -415.10358517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6474
total energy-change (2. order) :-0.1442275E-03 (-0.4796965E-06)
number of electron 674.0000010 magnetization 0.0059450
augmentation part 200.1761427 magnetization 0.0061198
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.211742 electrons x Angstroem
Tr[quadrupol] -14368.705638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001312 eV
added-field ion interaction -18.850209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59152E-03 rms(broyden)= 0.59071E-03
rms(prec ) = 0.70693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
15.5904 11.2372 4.6997 2.2840 2.2840 2.7540 1.9927 1.9927 1.6317 1.1566
1.1566 1.0106 1.0106 0.9733 0.9733 0.7184 0.6157 0.6157 0.6290 0.6290
0.5473 0.4915 0.4915 0.3960 0.1461 0.3675 0.3581 0.1672 0.1689 0.3204
0.3204 0.1822 0.3078 0.1925 0.2018 0.2232 0.2232 0.2864 0.2763 0.2659
0.2561 0.2474 0.2412 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.80079396
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403526.04111773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96801956
PAW double counting = 61274.35350903 -59652.58903391
entropy T*S EENTRO = -0.00148170
eigenvalues EBANDS = -2484.72567769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10422207 eV
energy without entropy = -415.10274036 energy(sigma->0) = -415.10372816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4830
total energy-change (2. order) :-0.1680382E-03 (-0.2231486E-06)
number of electron 674.0000010 magnetization -0.0009885
augmentation part 200.1761116 magnetization -0.0015179
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.212247 electrons x Angstroem
Tr[quadrupol] -14368.780815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001318 eV
added-field ion interaction -17.628638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66778E-03 rms(broyden)= 0.66709E-03
rms(prec ) = 0.78300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
13.2385 9.6123 4.9116 1.9543 1.9543 2.3758 2.3758 1.5780 1.5780 1.1248
1.1248 0.8943 0.8943 0.9562 0.6792 0.6792 0.6151 0.5316 0.5316 0.5114
0.3960 0.1403 0.3744 0.3519 0.1669 0.1691 0.1816 0.1953 0.3256 0.3126
0.3015 0.2860 0.2325 0.2325 0.2743 0.2632 0.2586 0.2494 0.2393 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.02235841
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403526.38006136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96854206
PAW double counting = 61274.35420709 -59652.58981910
entropy T*S EENTRO = -0.00148214
eigenvalues EBANDS = -2485.60890147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10439010 eV
energy without entropy = -415.10290796 energy(sigma->0) = -415.10389606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4711
total energy-change (2. order) :-0.2118876E-03 (-0.1841449E-06)
number of electron 674.0000010 magnetization -0.0021483
augmentation part 200.1761191 magnetization -0.0015224
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.212754 electrons x Angstroem
Tr[quadrupol] -14368.819020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001324 eV
added-field ion interaction -17.035955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38370E-03 rms(broyden)= 0.38253E-03
rms(prec ) = 0.44554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
13.2280 9.6521 4.9753 2.4685 2.4685 1.9562 1.9562 1.5982 1.5982 1.2538
1.2538 0.8829 0.8829 0.9604 0.7448 0.6908 0.6079 0.5299 0.5299 0.5433
0.5054 0.3934 0.1401 0.3709 0.3483 0.1669 0.1691 0.1819 0.1965 0.3243
0.3113 0.2304 0.2304 0.2859 0.2761 0.2676 0.2676 0.2528 0.2495 0.2394
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.61503541
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403526.59160084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96870713
PAW double counting = 61274.31020360 -59652.54624077
entropy T*S EENTRO = -0.00148110
eigenvalues EBANDS = -2485.98999184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10460199 eV
energy without entropy = -415.10312089 energy(sigma->0) = -415.10410829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5932
total energy-change (2. order) :-0.1005863E-03 (-0.2827593E-06)
number of electron 674.0000010 magnetization -0.0019255
augmentation part 200.1761679 magnetization -0.0011987
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.210008 electrons x Angstroem
Tr[quadrupol] -14369.367709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001290 eV
added-field ion interaction -6.164163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26373E-02 rms(broyden)= 0.26370E-02
rms(prec ) = 0.39114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
13.2586 9.6902 4.9564 2.4695 2.4695 1.9549 1.9549 1.6486 1.6486 1.3470
1.3470 0.8790 0.8790 0.9578 0.7299 0.7185 0.7185 0.0297 0.5415 0.5415
0.5545 0.5192 0.4094 0.3877 0.3705 0.1690 0.1669 0.1821 0.1917 0.3235
0.3235 0.3175 0.2915 0.2865 0.2279 0.2740 0.2660 0.2589 0.2352 0.2498
0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.48686148
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403526.76527251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96896078
PAW double counting = 61274.30069353 -59652.53716797
entropy T*S EENTRO = -0.00147226
eigenvalues EBANDS = -2496.68807204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10470258 eV
energy without entropy = -415.10323032 energy(sigma->0) = -415.10421182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3297
total energy-change (2. order) :-0.3711742E-05 (-0.4516157E-07)
number of electron 674.0000010 magnetization -0.0019255
augmentation part 200.1761679 magnetization -0.0011987
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.208859 electrons x Angstroem
Tr[quadrupol] -14369.621395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001276 eV
added-field ion interaction -1.145195 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50584331
Ewald energy TEWEN = 353583.18013310
-Hartree energ DENC = -403526.76798751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96888297
PAW double counting = 61274.27125289 -59652.50766674
entropy T*S EENTRO = -0.00147062
eigenvalues EBANDS = -2501.70432699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10470629 eV
energy without entropy = -415.10323567 energy(sigma->0) = -415.10421608
--------------------------------------------------------------------------------------------------------
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 -73.8241 2 -73.8130 3 -73.8185 4 -73.8280 5 -73.8234
6 -73.8267 7 -73.8230 8 -73.8258 9 -73.8324 10 -73.8135
11 -73.8236 12 -73.8116 13 -73.8285 14 -73.8228 15 -73.8286
16 -73.8187 17 -74.3360 18 -74.3500 19 -74.3310 20 -74.3373
21 -74.3340 22 -74.3455 23 -74.3303 24 -74.3534 25 -74.3384
26 -74.3358 27 -74.3413 28 -74.3345 29 -74.3485 30 -74.3432
31 -74.3430 32 -74.3466 33 -74.3533 34 -74.3340 35 -74.3630
36 -74.3397 37 -74.3334 38 -74.3263 39 -74.3372 40 -74.3385
41 -74.3374 42 -74.3349 43 -74.3419 44 -74.3350 45 -74.3236
46 -74.3381 47 -74.3642 48 -74.3284 49 -73.8269 50 -73.8087
51 -73.8538 52 -73.8234 53 -73.8844 54 -73.7932 55 -73.8360
56 -73.8258 57 -73.8228 58 -73.8202 59 -73.8204 60 -73.8257
61 -73.8303 62 -73.8703 63 -73.8021 64 -73.8230 65 -38.5991
66 -39.4268 67 -39.4368 68 -40.0373 69 -75.3893 70 -76.2117
71 -76.6867 72 -76.9845 73 -95.2593
E-fermi : -0.1720 XC(G=0): -5.1494 alpha+bet : -5.3855
Fermi energy: -0.1719876198
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4872 1.00000
2 -20.9952 1.00000
3 -20.7025 1.00000
4 -18.9442 1.00000
5 -11.7950 1.00000
6 -9.7696 1.00000
7 -8.9710 1.00000
8 -8.5891 1.00000
9 -8.4038 1.00000
10 -7.9323 1.00000
11 -7.9300 1.00000
12 -7.9282 1.00000
13 -7.9279 1.00000
14 -7.9253 1.00000
15 -7.9212 1.00000
16 -7.5492 1.00000
17 -7.2864 1.00000
18 -7.2445 1.00000
19 -7.0002 1.00000
20 -6.9984 1.00000
21 -6.9955 1.00000
22 -6.8596 1.00000
23 -6.8574 1.00000
24 -6.8560 1.00000
25 -6.8523 1.00000
26 -6.8492 1.00000
27 -6.8392 1.00000
28 -6.8360 1.00000
29 -6.8349 1.00000
30 -6.8337 1.00000
31 -6.8113 1.00000
32 -6.3956 1.00000
33 -6.3944 1.00000
34 -6.3926 1.00000
35 -6.1157 1.00000
36 -6.0992 1.00000
37 -6.0946 1.00000
38 -6.0936 1.00000
39 -6.0902 1.00000
40 -6.0889 1.00000
41 -6.0864 1.00000
42 -6.0841 1.00000
43 -6.0832 1.00000
44 -6.0816 1.00000
45 -6.0807 1.00000
46 -6.0770 1.00000
47 -6.0765 1.00000
48 -6.0717 1.00000
49 -6.0708 1.00000
50 -5.9957 1.00000
51 -5.9911 1.00000
52 -5.9864 1.00000
53 -5.9298 1.00000
54 -5.9264 1.00000
55 -5.9243 1.00000
56 -5.9217 1.00000
57 -5.9205 1.00000
58 -5.9165 1.00000
59 -5.8568 1.00000
60 -5.7662 1.00000
61 -5.7352 1.00000
62 -5.7301 1.00000
63 -5.7283 1.00000
64 -5.7224 1.00000
65 -5.7138 1.00000
66 -5.6092 1.00000
67 -5.6064 1.00000
68 -5.6023 1.00000
69 -5.6012 1.00000
70 -5.5982 1.00000
71 -5.5967 1.00000
72 -5.3093 1.00000
73 -5.2584 1.00000
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75 -5.2540 1.00000
76 -5.2533 1.00000
77 -5.2512 1.00000
78 -5.2237 1.00000
79 -5.1683 1.00000
80 -5.1586 1.00000
81 -5.1171 1.00000
82 -5.1082 1.00000
83 -5.1017 1.00000
84 -5.0926 1.00000
85 -5.0898 1.00000
86 -5.0880 1.00000
87 -5.0694 1.00000
88 -5.0546 1.00000
89 -5.0519 1.00000
90 -5.0488 1.00000
91 -5.0476 1.00000
92 -5.0475 1.00000
93 -5.0135 1.00000
94 -4.7041 1.00000
95 -4.6579 1.00000
96 -4.6512 1.00000
97 -4.6393 1.00000
98 -4.6379 1.00000
99 -4.6329 1.00000
100 -4.6098 1.00000
101 -4.5925 1.00000
102 -4.5884 1.00000
103 -4.5868 1.00000
104 -4.5829 1.00000
105 -4.5806 1.00000
106 -4.5796 1.00000
107 -4.5772 1.00000
108 -4.5764 1.00000
109 -4.5745 1.00000
110 -4.5699 1.00000
111 -4.5487 1.00000
112 -4.5066 1.00000
113 -4.4537 1.00000
114 -4.4483 1.00000
115 -4.4470 1.00000
116 -4.4466 1.00000
117 -4.4436 1.00000
118 -4.4357 1.00000
119 -4.1844 1.00000
120 -4.1637 1.00000
121 -4.1616 1.00000
122 -4.1595 1.00000
123 -4.1495 1.00000
124 -4.1481 1.00000
125 -4.1426 1.00000
126 -4.1385 1.00000
127 -4.1275 1.00000
128 -4.0763 1.00000
129 -4.0747 1.00000
130 -4.0643 1.00000
131 -4.0311 1.00000
132 -4.0132 1.00000
133 -4.0084 1.00000
134 -3.9991 1.00000
135 -3.9976 1.00000
136 -3.9905 1.00000
137 -3.9898 1.00000
138 -3.8738 1.00000
139 -3.8564 1.00000
140 -3.8562 1.00000
141 -3.8553 1.00000
142 -3.8497 1.00000
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144 -3.8391 1.00000
145 -3.8347 1.00000
146 -3.8344 1.00000
147 -3.8011 1.00000
148 -3.7233 1.00000
149 -3.7214 1.00000
150 -3.6338 1.00000
151 -3.6269 1.00000
152 -3.6230 1.00000
153 -3.6184 1.00000
154 -3.6150 1.00000
155 -3.6118 1.00000
156 -3.5418 1.00000
157 -3.5302 1.00000
158 -3.5192 1.00000
159 -3.5050 1.00000
160 -3.3728 1.00000
161 -3.3692 1.00000
162 -3.3678 1.00000
163 -3.3652 1.00000
164 -3.3594 1.00000
165 -3.3583 1.00000
166 -3.2766 1.00000
167 -3.2654 1.00000
168 -3.2614 1.00000
169 -3.2613 1.00000
170 -3.2533 1.00000
171 -3.2471 1.00000
172 -3.2429 1.00000
173 -3.2304 1.00000
174 -3.2045 1.00000
175 -3.1920 1.00000
176 -3.1869 1.00000
177 -3.1786 1.00000
178 -3.1764 1.00000
179 -3.1756 1.00000
180 -3.1698 1.00000
181 -3.1697 1.00000
182 -3.1674 1.00000
183 -3.1633 1.00000
184 -3.1607 1.00000
185 -3.1584 1.00000
186 -3.1581 1.00000
187 -3.1540 1.00000
188 -3.1498 1.00000
189 -3.1469 1.00000
190 -3.1430 1.00000
191 -3.1394 1.00000
192 -3.1369 1.00000
193 -3.1240 1.00000
194 -3.0612 1.00000
195 -3.0391 1.00000
196 -3.0313 1.00000
197 -3.0252 1.00000
198 -3.0236 1.00000
199 -3.0166 1.00000
200 -3.0066 1.00000
201 -2.9767 1.00000
202 -2.9677 1.00000
203 -2.9598 1.00000
204 -2.9567 1.00000
205 -2.9483 1.00000
206 -2.9181 1.00000
207 -2.8983 1.00000
208 -2.8842 1.00000
209 -2.8764 1.00000
210 -2.8654 1.00000
211 -2.8497 1.00000
212 -2.8392 1.00000
213 -2.8378 1.00000
214 -2.8281 1.00000
215 -2.7905 1.00000
216 -2.6204 1.00000
217 -2.5687 1.00000
218 -2.4682 1.00000
219 -2.4659 1.00000
220 -2.4577 1.00000
221 -2.4554 1.00000
222 -2.4512 1.00000
223 -2.4489 1.00000
224 -2.4035 1.00000
225 -2.4010 1.00000
226 -2.3954 1.00000
227 -2.3950 1.00000
228 -2.3900 1.00000
229 -2.3848 1.00000
230 -2.3411 1.00000
231 -2.3349 1.00000
232 -2.3288 1.00000
233 -2.2809 1.00000
234 -2.2646 1.00000
235 -2.2485 1.00000
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-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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) -37.71119
E6 (eV) : -19.9410
E8 (eV) : -17.7702
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389154.76692388430.79459************ -433.49865 -179.07638 4.56019
Hartree399414.86327398896.37735************ -285.82120 -163.96035 34.04419
E(xc) -2990.14215 -2990.69210 -3008.57832 -0.62228 -0.17511 -0.16353
Local ************************806626.81413 699.93985 343.72660 -45.73198
n-local 309.69434 303.15149 241.30290 0.29784 2.06956 1.95720
augment 3335.78229 3338.04287 3449.70021 0.66892 -1.08825 -0.28914
Kinetic 9856.74981 9872.88469 10145.36322 20.04305 -2.69981 5.90765
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67409 -39.60131 -26.60567 0.01398 -0.00531 0.01006
-------------------------------------------------------------------------------------
Total -65.62293 -66.31004 -6.19682 1.02150 -1.20905 0.29466
in kB -33.99642 -34.35238 -3.21030 0.52919 -0.62636 0.15265
external pressure = -23.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.517E+00 0.329E+00 0.287E+04 0.507E+00 -.293E+00 -.287E+04 0.146E-01 -.403E-01 -.102E+01 -.179E-02 0.121E-02 0.646E-01
0.419E+00 -.608E+00 0.287E+04 -.403E+00 0.606E+00 -.287E+04 -.876E-02 -.392E-03 -.985E+00 -.199E-02 0.677E-03 0.653E-01
0.271E+00 -.459E+00 0.287E+04 -.240E+00 0.472E+00 -.287E+04 -.312E-01 -.168E-01 -.103E+01 -.121E-02 0.210E-02 0.666E-01
0.123E+01 -.162E+01 0.287E+04 -.122E+01 0.162E+01 -.287E+04 -.110E-01 -.412E-02 -.103E+01 0.121E-02 -.602E-03 0.671E-01
0.763E+00 0.163E+01 0.287E+04 -.774E+00 -.160E+01 -.287E+04 0.158E-01 -.284E-01 -.104E+01 0.747E-03 -.132E-02 0.644E-01
0.617E+00 0.120E+01 0.287E+04 -.607E+00 -.117E+01 -.287E+04 -.101E-01 -.222E-01 -.108E+01 0.147E-02 -.191E-02 0.661E-01
-.556E+00 0.223E+01 0.287E+04 0.565E+00 -.220E+01 -.287E+04 -.864E-02 -.391E-01 -.105E+01 -.926E-03 0.695E-03 0.655E-01
0.146E+01 0.364E+00 0.287E+04 -.145E+01 -.365E+00 -.287E+04 -.916E-02 0.729E-02 -.104E+01 0.597E-03 -.199E-02 0.654E-01
-.324E+00 -.192E+01 0.287E+04 0.318E+00 0.192E+01 -.287E+04 0.746E-02 -.592E-02 -.102E+01 0.198E-02 0.677E-04 0.665E-01
-.209E+00 -.106E+01 0.288E+04 0.178E+00 0.107E+01 -.287E+04 0.340E-01 -.207E-01 -.102E+01 0.962E-03 0.168E-03 0.644E-01
-.148E+01 -.892E+00 0.287E+04 0.146E+01 0.885E+00 -.287E+04 0.256E-01 0.587E-02 -.989E+00 -.119E-02 0.120E-02 0.650E-01
0.330E+00 -.145E+01 0.288E+04 -.333E+00 0.147E+01 -.288E+04 0.419E-02 -.279E-01 -.102E+01 0.204E-02 0.119E-02 0.663E-01
-.144E+01 0.958E+00 0.287E+04 0.144E+01 -.967E+00 -.287E+04 0.360E-02 0.116E-01 -.106E+01 -.677E-03 -.460E-03 0.656E-01
-.764E+00 0.127E+01 0.287E+04 0.773E+00 -.125E+01 -.287E+04 -.110E-01 -.175E-01 -.104E+01 -.576E-03 0.813E-03 0.663E-01
-.648E+00 0.687E+00 0.287E+04 0.648E+00 -.696E+00 -.287E+04 0.346E-02 0.831E-02 -.991E+00 -.139E-02 -.620E-03 0.655E-01
0.674E+00 0.712E+00 0.288E+04 -.678E+00 -.693E+00 -.288E+04 0.676E-02 -.163E-01 -.104E+01 0.739E-03 -.125E-02 0.652E-01
0.383E+00 -.200E+01 0.106E+04 -.390E+00 0.202E+01 -.106E+04 0.934E-02 -.196E-01 -.369E+00 -.352E-03 0.103E-02 0.217E+00
-.179E+01 0.462E+00 0.107E+04 0.179E+01 -.431E+00 -.107E+04 -.319E-02 -.326E-01 -.432E+00 -.152E-02 0.323E-03 0.217E+00
-.243E+01 -.257E+01 0.107E+04 0.244E+01 0.261E+01 -.107E+04 -.869E-02 -.358E-01 -.368E+00 -.314E-02 0.843E-03 0.216E+00
0.354E+01 0.675E+00 0.107E+04 -.353E+01 -.636E+00 -.107E+04 0.876E-03 -.362E-01 -.317E+00 0.174E-02 -.606E-03 0.216E+00
-.228E+00 0.132E+01 0.106E+04 0.230E+00 -.133E+01 -.106E+04 -.166E-02 0.108E-01 -.378E+00 -.168E-02 0.257E-03 0.215E+00
0.277E+01 0.393E+01 0.106E+04 -.273E+01 -.394E+01 -.106E+04 -.521E-01 0.155E-02 -.404E+00 0.868E-04 -.790E-03 0.215E+00
0.515E+00 -.154E+01 0.107E+04 -.486E+00 0.156E+01 -.107E+04 -.311E-01 -.165E-01 -.353E+00 -.133E-02 -.157E-02 0.215E+00
0.123E+01 0.232E+01 0.106E+04 -.117E+01 -.232E+01 -.106E+04 -.662E-01 0.129E-02 -.437E+00 0.753E-03 -.260E-02 0.216E+00
-.331E+01 0.410E+00 0.108E+04 0.329E+01 -.368E+00 -.108E+04 0.179E-01 -.400E-01 -.394E+00 -.169E-02 0.214E-02 0.216E+00
-.583E+00 -.543E+01 0.107E+04 0.585E+00 0.543E+01 -.107E+04 0.350E-02 -.362E-02 -.337E+00 0.818E-04 0.794E-03 0.216E+00
0.151E+01 0.731E+00 0.108E+04 -.152E+01 -.737E+00 -.108E+04 -.185E-02 0.124E-01 -.320E+00 0.148E-02 0.140E-02 0.216E+00
0.246E+01 -.492E+01 0.107E+04 -.247E+01 0.491E+01 -.107E+04 0.102E-01 0.265E-02 -.350E+00 0.342E-02 0.815E-03 0.218E+00
-.270E+01 0.359E+01 0.106E+04 0.269E+01 -.359E+01 -.106E+04 0.969E-02 0.765E-02 -.397E+00 -.215E-03 -.951E-03 0.217E+00
-.244E+00 0.478E+00 0.106E+04 0.219E+00 -.499E+00 -.106E+04 0.285E-01 0.211E-01 -.421E+00 0.128E-02 0.997E-04 0.217E+00
-.858E+00 0.522E+01 0.107E+04 0.812E+00 -.522E+01 -.107E+04 0.451E-01 0.463E-02 -.417E+00 -.624E-03 0.912E-03 0.216E+00
0.654E-01 -.259E+01 0.105E+04 -.635E-01 0.249E+01 -.105E+04 -.138E-02 0.911E-01 -.504E+00 0.174E-02 -.200E-02 0.218E+00
0.902E+01 0.170E+02 -.746E+03 -.898E+01 -.170E+02 0.746E+03 -.513E-01 0.231E-02 0.268E+00 -.565E-03 0.152E-02 0.216E+00
0.143E+02 -.517E+01 -.733E+03 -.143E+02 0.516E+01 0.732E+03 0.255E-01 0.128E-01 0.381E+00 0.161E-02 0.145E-02 0.219E+00
0.915E+01 0.935E+01 -.765E+03 -.919E+01 -.934E+01 0.764E+03 0.455E-01 -.242E-02 0.391E+00 -.182E-03 0.113E-03 0.218E+00
0.250E+01 -.380E+01 -.765E+03 -.253E+01 0.377E+01 0.764E+03 0.290E-01 0.355E-01 0.418E+00 -.363E-05 -.347E-04 0.219E+00
0.259E+01 0.135E+02 -.779E+03 -.257E+01 -.135E+02 0.779E+03 -.154E-01 0.132E-01 0.369E+00 0.910E-03 -.123E-03 0.215E+00
-.394E+01 -.568E+01 -.781E+03 0.394E+01 0.567E+01 0.781E+03 0.103E-01 0.101E-01 0.400E+00 -.978E-03 -.118E-02 0.216E+00
0.246E+01 0.607E+01 -.781E+03 -.246E+01 -.609E+01 0.781E+03 0.359E-03 0.161E-01 0.388E+00 -.152E-02 -.422E-03 0.215E+00
0.701E+01 -.598E+01 -.773E+03 -.699E+01 0.605E+01 0.773E+03 -.194E-01 -.733E-01 0.403E+00 0.266E-02 -.194E-03 0.217E+00
-.153E+02 -.730E+01 -.747E+03 0.153E+02 0.728E+01 0.746E+03 -.257E-01 0.263E-01 0.394E+00 -.596E-03 0.789E-03 0.217E+00
-.796E+01 0.138E+02 -.743E+03 0.805E+01 -.138E+02 0.742E+03 -.104E+00 0.247E-01 0.455E+00 0.534E-03 0.602E-03 0.216E+00
-.223E+01 -.794E+01 -.720E+03 0.221E+01 0.794E+01 0.719E+03 0.233E-01 -.157E-01 0.320E+00 -.101E-02 0.239E-02 0.216E+00
-.919E+01 0.525E+01 -.771E+03 0.918E+01 -.532E+01 0.770E+03 -.618E-02 0.932E-01 0.408E+00 0.255E-03 -.764E-03 0.217E+00
-.660E+01 -.152E+02 -.756E+03 0.660E+01 0.153E+02 0.755E+03 0.661E-02 -.100E+00 0.443E+00 -.232E-02 -.337E-03 0.215E+00
-.184E+01 -.132E+01 -.786E+03 0.182E+01 0.132E+01 0.786E+03 0.207E-01 -.954E-02 0.372E+00 -.136E-02 -.201E-02 0.215E+00
0.377E+01 -.187E+02 -.774E+03 -.378E+01 0.186E+02 0.773E+03 0.328E-02 0.869E-01 0.209E+00 0.634E-03 0.388E-04 0.216E+00
-.307E+01 0.604E+01 -.783E+03 0.308E+01 -.603E+01 0.783E+03 -.194E-01 -.349E-02 0.372E+00 0.198E-02 -.180E-02 0.216E+00
0.110E+02 0.582E+02 -.243E+04 -.109E+02 -.587E+02 0.243E+04 -.553E-01 0.507E+00 0.137E+01 -.138E-02 0.146E-02 0.700E-01
0.252E+02 0.578E+02 -.260E+04 -.252E+02 -.580E+02 0.260E+04 0.571E-02 0.191E+00 0.954E+00 -.102E-02 0.613E-03 0.674E-01
0.665E+02 0.560E+02 -.250E+04 -.670E+02 -.569E+02 0.250E+04 0.543E+00 0.844E+00 0.221E+01 -.111E-02 0.191E-02 0.706E-01
-.973E+01 0.650E+02 -.258E+04 0.975E+01 -.651E+02 0.258E+04 -.230E-01 0.783E-01 0.847E+00 0.179E-02 -.796E-03 0.665E-01
0.218E+02 -.806E+02 -.246E+04 -.215E+02 0.815E+02 0.245E+04 -.337E+00 -.860E+00 0.232E+01 -.131E-02 0.142E-02 0.681E-01
0.121E+02 -.243E+02 -.262E+04 -.122E+02 0.244E+02 0.262E+04 0.644E-01 -.834E-01 0.878E+00 0.218E-02 -.135E-02 0.656E-01
0.517E+02 -.273E+02 -.257E+04 -.521E+02 0.275E+02 0.257E+04 0.386E+00 -.233E+00 0.121E+01 0.117E-02 -.975E-03 0.706E-01
0.852E+01 0.684E+01 -.264E+04 -.855E+01 -.680E+01 0.264E+04 0.201E-01 -.214E-01 0.960E+00 0.855E-03 -.162E-02 0.672E-01
0.109E+02 0.170E+02 -.264E+04 -.110E+02 -.171E+02 0.264E+04 0.501E-01 0.117E+00 0.952E+00 -.149E-02 0.707E-03 0.672E-01
-.184E+01 0.119E+02 -.261E+04 0.173E+01 -.120E+02 0.261E+04 0.980E-01 0.194E-01 0.978E+00 0.557E-03 0.577E-03 0.678E-01
-.270E+02 0.187E+02 -.263E+04 0.270E+02 -.188E+02 0.263E+04 0.620E-02 0.454E-01 0.929E+00 0.730E-03 -.951E-03 0.658E-01
-.756E+02 0.226E+02 -.252E+04 0.758E+02 -.227E+02 0.252E+04 -.191E+00 0.135E+00 0.647E+00 0.194E-02 0.444E-03 0.675E-01
-.135E+02 -.234E+02 -.263E+04 0.135E+02 0.235E+02 0.263E+04 -.418E-01 -.571E-01 0.959E+00 -.101E-02 -.854E-03 0.673E-01
-.440E+02 -.807E+02 -.246E+04 0.443E+02 0.807E+02 0.246E+04 -.338E+00 -.466E-01 0.510E+00 -.540E-03 0.986E-03 0.705E-01
-.667E+01 -.518E+02 -.262E+04 0.674E+01 0.519E+02 0.262E+04 -.580E-01 -.168E+00 0.962E+00 -.202E-02 -.545E-03 0.656E-01
-.361E+02 -.288E+02 -.261E+04 0.361E+02 0.289E+02 0.261E+04 -.439E-01 -.486E-01 0.962E+00 0.753E-03 -.113E-02 0.674E-01
-.128E+02 0.310E+02 -.235E+03 0.126E+02 -.307E+02 0.235E+03 0.649E+00 -.513E+00 0.326E+01 -.327E-04 0.169E-03 -.573E-02
-.453E+02 -.301E+02 -.241E+03 0.497E+02 0.324E+02 0.234E+03 -.300E+01 -.150E+01 0.659E+01 -.699E-04 0.221E-03 -.486E-02
-.304E+02 0.355E+02 -.314E+03 0.370E+02 -.389E+02 0.317E+03 -.657E+01 0.366E+01 -.291E+01 -.616E-03 0.409E-03 -.598E-02
0.213E+02 -.922E+02 -.332E+03 -.215E+02 0.100E+03 0.335E+03 0.243E+00 -.784E+01 -.288E+01 -.284E-04 -.505E-03 -.607E-02
-.568E+02 -.150E+03 -.169E+04 0.352E+02 0.150E+03 0.171E+04 0.199E+02 0.476E+00 -.150E+02 -.736E-03 0.246E-03 -.334E-01
0.169E+03 -.369E+01 -.181E+04 -.199E+03 -.173E+02 0.179E+04 0.303E+02 0.209E+02 0.229E+02 0.542E-04 0.109E-02 -.352E-01
-.207E+03 0.237E+03 -.165E+04 0.233E+03 -.261E+03 0.165E+04 -.274E+02 0.237E+02 -.557E+01 -.123E-02 0.133E-02 -.346E-01
0.269E+03 -.212E+01 -.166E+04 -.321E+03 0.797E+01 0.166E+04 0.508E+02 -.704E+01 -.784E+00 0.109E-02 0.441E-03 -.366E-01
-.166E+03 -.492E+02 -.174E+04 0.168E+03 0.573E+02 0.176E+04 0.142E+01 -.717E+01 -.165E+02 -.582E-03 0.528E-03 -.362E-01
-----------------------------------------------------------------------------------------------
-.663E+02 -.250E+02 0.107E+01 -.625E-12 0.284E-13 -.205E-10 0.663E+02 0.250E+02 -.993E+01 -.202E-02 0.396E-02 0.886E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00124 6.36629 0.02046 0.002671 -0.003743 -0.003751
9.61806 8.76686 0.01577 0.004652 -0.002079 0.004906
8.23219 6.36714 0.02169 -0.001468 -0.002309 -0.019694
6.84418 8.76716 0.02794 -0.000466 -0.002170 -0.008332
12.38599 3.96472 0.02148 0.005342 -0.001634 -0.004186
11.00330 1.56239 0.03087 0.001385 -0.000528 -0.000346
9.61760 3.96476 0.02415 -0.000910 -0.002426 -0.013057
2.68835 1.56485 0.02056 -0.001117 0.004420 -0.000961
15.15941 8.76660 0.03217 0.003909 -0.002134 -0.001178
13.77127 6.36779 0.01728 0.004330 -0.002614 -0.004747
12.38654 8.76613 0.02273 0.003290 -0.000356 0.006004
5.45845 6.36694 0.01789 0.002472 -0.005230 -0.010360
8.23048 1.56237 0.02710 0.001033 0.002197 -0.002521
6.84662 3.96360 0.02147 -0.002799 0.001032 -0.005935
5.45947 1.56318 0.02583 0.002140 -0.000929 -0.006791
4.07270 3.96395 0.01723 0.003614 0.001540 -0.013678
12.38702 7.16130 2.31793 0.002521 -0.002706 -0.003561
11.00306 4.75752 2.31896 -0.003636 -0.000817 -0.009753
9.61813 7.16428 2.31510 -0.005214 -0.000205 -0.005292
13.77255 4.75999 2.30704 0.008214 0.001644 0.005442
11.00304 9.56062 2.32340 -0.001899 0.000465 0.003451
4.07663 2.36089 2.31944 -0.005954 -0.002748 -0.018731
8.23466 9.56542 2.31512 -0.003649 -0.000957 -0.001824
12.39207 2.35650 2.32163 0.001793 0.005218 0.003302
8.23209 4.75983 2.31345 -0.003751 0.004615 -0.006626
6.84285 7.16106 2.31499 0.005174 0.000661 -0.000079
5.45841 4.75813 2.30730 -0.000617 0.008020 0.000488
15.15958 7.15907 2.31782 0.004197 -0.002088 0.000170
9.61890 2.35480 2.32219 -0.000581 0.003298 -0.001510
13.77241 9.56035 2.32715 0.005484 0.000251 -0.003103
6.84539 2.35863 2.32239 -0.001304 -0.001130 -0.007980
16.54656 9.55445 2.33574 0.002264 -0.004356 0.000821
5.46134 3.15177 4.57446 -0.013931 -0.001088 -0.035805
4.06786 5.55167 4.55374 0.009869 0.005850 0.004114
2.68168 3.15119 4.57196 0.009649 0.005560 0.003977
12.38316 5.55013 4.56941 0.001418 0.001412 -0.012743
6.84562 0.75541 4.58749 0.004133 0.005526 -0.010290
11.00138 7.95621 4.58198 0.002039 0.001437 -0.014194
4.07239 0.75826 4.58247 -0.001178 -0.005059 -0.012629
13.77341 7.96173 4.57754 -0.002062 -0.007694 -0.003710
9.62154 5.55265 4.56748 -0.016436 0.004029 0.006239
8.24135 3.14984 4.57114 -0.014615 0.012790 0.009891
6.84496 5.55553 4.55688 0.000200 -0.008584 0.024580
11.00508 3.14428 4.58033 -0.014858 0.020367 -0.001820
8.23004 7.97110 4.56383 0.005143 -0.032333 0.013438
1.29934 0.75401 4.58776 -0.000024 -0.003627 -0.016807
5.45874 7.94971 4.59362 -0.000057 -0.013049 -0.000470
9.61867 0.75105 4.59189 -0.006325 0.004276 -0.008799
6.84790 3.93545 6.84244 0.011471 0.003530 0.023875
5.45388 1.54134 6.88581 0.017407 0.024841 -0.018847
4.04833 3.93714 6.83943 0.040690 -0.011818 -0.022273
8.23054 1.54532 6.88952 -0.002514 0.021585 0.001173
5.45415 6.34644 6.85333 -0.003357 -0.027314 0.007580
15.15288 8.75283 6.89350 0.001096 0.000114 -0.011137
13.75323 6.35756 6.84132 -0.004796 0.001383 -0.001863
12.38386 8.75355 6.88736 -0.001722 0.008814 -0.014850
2.67840 1.54400 6.88570 0.004681 -0.001516 -0.018737
12.37786 3.94839 6.87842 -0.010306 0.002369 -0.019269
10.99850 1.54706 6.89470 -0.010328 0.011322 -0.026477
9.62461 3.94690 6.87643 -0.054500 -0.004811 0.018251
9.61615 8.75688 6.88210 -0.009262 -0.016332 -0.027052
8.24487 6.36930 6.82918 -0.041020 -0.024419 0.002975
6.84598 8.75672 6.88768 0.001274 -0.017605 -0.030376
11.00162 6.35416 6.88040 -0.011032 -0.009998 -0.034035
8.35284 3.59803 9.54151 0.410507 -0.279987 3.019808
8.15992 5.36864 8.76162 1.408286 0.732818 -0.446439
5.53781 4.85615 9.58344 0.067390 0.304251 0.031288
4.72196 6.18963 9.56434 0.009783 0.106271 0.176109
7.73226 5.15833 9.61594 -1.767852 -0.052401 0.708845
4.72760 5.28133 9.21801 -0.093933 -0.107015 -0.134453
8.64982 3.34719 10.68035 -1.653941 -0.344705 -1.357829
6.31940 4.57990 11.41254 -1.513957 -1.189870 0.480752
7.73887 4.45397 11.44643 3.211852 0.888482 -2.122579
-----------------------------------------------------------------------------------
total drift: -0.000341 -0.000139 0.008524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.8158919846 eV
energy without entropy= -452.8144213655 energy(sigma->0) = -452.81540178
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.203 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 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.215 7.202 7.792
10 0.374 0.213 7.204 7.791
11 0.375 0.214 7.202 7.792
12 0.375 0.213 7.204 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.835
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.836
31 0.366 0.273 7.198 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.836
37 0.365 0.272 7.197 7.834
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.836
43 0.366 0.274 7.197 7.837
44 0.366 0.273 7.198 7.837
45 0.366 0.273 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.215 7.801
50 0.375 0.214 7.204 7.792
51 0.367 0.212 7.210 7.789
52 0.375 0.215 7.202 7.792
53 0.362 0.215 7.205 7.782
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.201 7.791
60 0.376 0.217 7.207 7.799
61 0.376 0.215 7.201 7.792
62 0.381 0.224 7.213 7.818
63 0.374 0.213 7.205 7.791
64 0.375 0.215 7.202 7.792
65 0.875 0.436 0.217 1.529
66 1.171 0.731 0.354 2.256
67 1.149 0.646 0.348 2.143
68 1.181 0.632 0.354 2.167
69 0.151 0.631 0.000 0.782
70 0.147 0.640 0.000 0.787
71 0.154 0.619 0.000 0.773
72 0.155 0.628 0.000 0.782
73 0.531 0.666 0.093 1.291
--------------------------------------------------
tot 29.20 21.24 462.21 512.64
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): 5680.872
User time (sec): 4533.614
System time (sec): 1147.258
Elapsed time (sec): 5685.048
Maximum memory used (kb): 219908.
Average memory used (kb): N/A
Minor page faults: 403916
Major page faults: 7
Voluntary context switches: 3280