iterations/neb1_max2_image04_iter21_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 2024.09.28 21:11:43
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 2.80
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 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 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 8 2.77 1 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 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
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 6 2.77 4 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 4 2.77 10 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 16 2.77 3 2.77 10 2.77 14 2.77 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 2.77 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 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 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 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 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 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 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 39 2.77 23 2.77 38 2.77 30 2.77 17 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 2.77 27 2.77 31 2.77 23 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 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.80 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 2.77 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 28 2.77 20 2.77 31 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 2.76 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 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 11 2.80 13 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 2.77 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 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
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 43 2.77 49 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78
40 2.78 53 2.80 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 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 44 2.77 34 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 48 2.77 38 2.77 39 2.77
31 2.77 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 2.77 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 42 2.77 38 2.77 62 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 2.76 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 0.328 0.158- 46 2.76 42 2.76 24 2.76 29 2.76 35 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 2.78
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 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 34 2.77 40 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 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.80 62 2.80
43 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 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 51 2.79 55 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 54 2.77 40 2.77 58 2.77 53 2.79 51 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 2.76 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 52 2.77 63 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.79 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.76 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 2.17 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79
43 2.79 49 2.80
63 0.162 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 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.563 0.380 0.333- 71 1.05 66 1.99 73 1.99
66 0.458 0.564 0.302- 69 0.98 65 1.99 62 2.17
67 0.246 0.508 0.330- 70 0.97 68 1.53
68 0.104 0.643 0.329- 70 0.97 67 1.53
69 0.425 0.530 0.328- 66 0.98
70 0.151 0.548 0.318- 68 0.97 67 0.97
71 0.604 0.344 0.366- 65 1.05
72 0.334 0.473 0.395-
73 0.469 0.468 0.392- 65 1.99
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)
0.660799710 0.663034440 0.000688670
0.411038400 0.913055190 0.000544920
0.410968160 0.663123810 0.000681490
0.160789230 0.913099010 0.000914030
0.910783570 0.412918260 0.000726360
0.911133640 0.162728790 0.001052390
0.661037640 0.412912750 0.000785820
0.160993110 0.163034360 0.000718290
0.910846210 0.913030880 0.001074220
0.910571620 0.663186000 0.000574190
0.660775190 0.912984100 0.000784620
0.160817530 0.663082650 0.000566540
0.661023590 0.162726750 0.000917390
0.411135250 0.412812530 0.000706800
0.411054160 0.162808570 0.000883590
0.160963180 0.412849440 0.000571840
0.744390010 0.745846620 0.079773470
0.744712300 0.495520500 0.079777400
0.494441350 0.746184570 0.079661790
0.994441820 0.495791520 0.079434140
0.494583100 0.995752640 0.079974700
0.244786450 0.245925310 0.079834290
0.244616480 0.996295950 0.079664480
0.995058240 0.245529210 0.079924990
0.494637180 0.495780960 0.079580890
0.244329670 0.745872240 0.079635560
0.244538160 0.495640850 0.079411950
0.994573880 0.745622820 0.079749260
0.744964100 0.245309410 0.079905610
0.744412030 0.995741300 0.080080530
0.494607250 0.245673970 0.079918450
0.994915540 0.995152530 0.080362080
0.328383590 0.328361870 0.157411490
0.077856300 0.578321800 0.156737230
0.077930200 0.328323110 0.157430850
0.827931100 0.578107400 0.157257190
0.578112720 0.078753200 0.157875980
0.577987300 0.828706720 0.157674440
0.327864170 0.079004810 0.157708860
0.827739200 0.829212720 0.157536520
0.578637890 0.578390680 0.157172120
0.579198130 0.328185430 0.157325600
0.328154060 0.578648460 0.156835300
0.828812680 0.327650920 0.157616600
0.327328070 0.830127250 0.157062640
0.077980860 0.078609890 0.157865850
0.078365430 0.828072480 0.158017570
0.828404970 0.078333070 0.158011480
0.412684110 0.410113090 0.235559650
0.411668240 0.160775080 0.236991210
0.160299380 0.410311330 0.235486570
0.661806480 0.161191510 0.237129280
0.161430640 0.661101510 0.235794670
0.910957480 0.911714550 0.237231700
0.909407120 0.662294410 0.235494190
0.661126350 0.911814380 0.237035540
0.161232850 0.160909880 0.236994850
0.910812150 0.411336700 0.236726890
0.911412380 0.161273240 0.237249380
0.662362560 0.411101550 0.236663910
0.411333870 0.912076420 0.236823300
0.411943460 0.663174400 0.235179930
0.161521230 0.912051510 0.236979600
0.661456850 0.661838080 0.236742480
0.563167680 0.379901120 0.333381780
0.458398730 0.564076780 0.302449440
0.245678790 0.507838090 0.329535470
0.104144070 0.642770340 0.328967140
0.425244420 0.530317190 0.327711830
0.151411620 0.548134830 0.317645320
0.604172650 0.343792610 0.366311160
0.334165790 0.472973510 0.394891730
0.468900810 0.467599580 0.392383920
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)
0.66079971 0.66303444 0.00068867
0.41103840 0.91305519 0.00054492
0.41096816 0.66312381 0.00068149
0.16078923 0.91309901 0.00091403
0.91078357 0.41291826 0.00072636
0.91113364 0.16272879 0.00105239
0.66103764 0.41291275 0.00078582
0.16099311 0.16303436 0.00071829
0.91084621 0.91303088 0.00107422
0.91057162 0.66318600 0.00057419
0.66077519 0.91298410 0.00078462
0.16081753 0.66308265 0.00056654
0.66102359 0.16272675 0.00091739
0.41113525 0.41281253 0.00070680
0.41105416 0.16280857 0.00088359
0.16096318 0.41284944 0.00057184
0.74439001 0.74584662 0.07977347
0.74471230 0.49552050 0.07977740
0.49444135 0.74618457 0.07966179
0.99444182 0.49579152 0.07943414
0.49458310 0.99575264 0.07997470
0.24478645 0.24592531 0.07983429
0.24461648 0.99629595 0.07966448
0.99505824 0.24552921 0.07992499
0.49463718 0.49578096 0.07958089
0.24432967 0.74587224 0.07963556
0.24453816 0.49564085 0.07941195
0.99457388 0.74562282 0.07974926
0.74496410 0.24530941 0.07990561
0.74441203 0.99574130 0.08008053
0.49460725 0.24567397 0.07991845
0.99491554 0.99515253 0.08036208
0.32838359 0.32836187 0.15741149
0.07785630 0.57832180 0.15673723
0.07793020 0.32832311 0.15743085
0.82793110 0.57810740 0.15725719
0.57811272 0.07875320 0.15787598
0.57798730 0.82870672 0.15767444
0.32786417 0.07900481 0.15770886
0.82773920 0.82921272 0.15753652
0.57863789 0.57839068 0.15717212
0.57919813 0.32818543 0.15732560
0.32815406 0.57864846 0.15683530
0.82881268 0.32765092 0.15761660
0.32732807 0.83012725 0.15706264
0.07798086 0.07860989 0.15786585
0.07836543 0.82807248 0.15801757
0.82840497 0.07833307 0.15801148
0.41268411 0.41011309 0.23555965
0.41166824 0.16077508 0.23699121
0.16029938 0.41031133 0.23548657
0.66180648 0.16119151 0.23712928
0.16143064 0.66110151 0.23579467
0.91095748 0.91171455 0.23723170
0.90940712 0.66229441 0.23549419
0.66112635 0.91181438 0.23703554
0.16123285 0.16090988 0.23699485
0.91081215 0.41133670 0.23672689
0.91141238 0.16127324 0.23724938
0.66236256 0.41110155 0.23666391
0.41133387 0.91207642 0.23682330
0.41194346 0.66317440 0.23517993
0.16152123 0.91205151 0.23697960
0.66145685 0.66183808 0.23674248
0.56316768 0.37990112 0.33338178
0.45839873 0.56407678 0.30244944
0.24567879 0.50783809 0.32953547
0.10414407 0.64277034 0.32896714
0.42524442 0.53031719 0.32771183
0.15141162 0.54813483 0.31764532
0.60417265 0.34379261 0.36631116
0.33416579 0.47297351 0.39489173
0.46890081 0.46759958 0.39238392
position of ions in cartesian coordinates (Angst):
11.00171725 6.36614926 0.02000752
9.61861615 8.76673257 0.01583124
8.23235553 6.36700735 0.01979893
6.84437181 8.76715331 0.02655478
12.38675672 3.96464967 0.02110251
11.00372532 1.56244639 0.03057447
9.61781830 3.96459677 0.02282997
2.68868701 1.56538033 0.02086806
15.15980005 8.76649916 0.03120868
13.77175333 6.36760447 0.01668160
12.38702861 8.76605000 0.02279510
5.45873261 6.36661215 0.01645935
8.23076917 1.56242680 0.02665239
6.84662020 3.96363450 0.02053424
5.45983694 1.56321240 0.02567042
4.07319236 3.96398889 0.01661333
12.38753956 7.16127341 2.31761173
11.00344265 4.75775808 2.31772591
9.61825744 7.16451825 2.31436716
13.77367098 4.76036029 2.30775338
11.00329690 9.56075514 2.32345795
4.07719706 2.36126080 2.31937870
8.23495406 9.56597175 2.31444531
12.39318879 2.35745763 2.32201375
8.23232892 4.76025889 2.31201682
6.84356314 7.16151940 2.31360511
5.45872968 4.75891362 2.30710870
15.16006221 7.15912459 2.31690837
9.61920189 2.35534721 2.32145072
13.77306213 9.56064626 2.32653257
6.84554173 2.35884755 2.32182375
16.54710540 9.55499316 2.33471227
5.46101298 3.15277842 4.57318349
4.06908238 5.55277777 4.55359461
2.68404669 3.15240627 4.57374594
12.38389735 5.55071920 4.56870070
6.84604164 0.75615171 4.58667804
11.00198028 7.95685767 4.58082282
4.07295605 0.75856755 4.58182281
13.77375933 7.96171605 4.57681591
9.62157908 5.55343912 4.56622921
8.24079034 3.15108433 4.57068818
6.84591917 5.55591421 4.55644378
11.00527859 3.14595221 4.57914243
8.23082137 7.97049694 4.56304856
1.30033583 0.75477571 4.58638374
5.45920724 7.95076799 4.59079158
9.61867754 0.75211782 4.59061465
6.84882804 3.93771573 6.84357604
5.45537263 1.54368777 6.88516632
4.05176299 3.93961914 6.84145289
8.23093847 1.54768614 6.88917758
5.45454775 6.34759016 6.85040394
15.15373668 8.75386037 6.89215313
13.75390015 6.35904383 6.84167427
12.38443760 8.75481889 6.88645421
2.67956804 1.54498206 6.88527207
12.37830629 3.94946426 6.87748718
10.99874692 1.54847087 6.89266678
9.62246726 3.94720646 6.87565746
9.61646624 8.75733487 6.88028813
8.24344902 6.36749309 6.83254426
6.84668066 8.75709570 6.88482902
11.00237093 6.35466236 6.87794011
8.34974566 3.64763440 9.68554489
8.20915129 5.41600369 8.78688579
5.53899051 4.87602587 9.57380030
4.71779943 6.17158276 9.55728894
7.65442824 5.09185976 9.52081916
4.71724285 5.26293648 9.22836276
8.60419793 3.30093723 10.64222281
6.32676691 4.54127233 11.47255731
7.79077035 4.48967435 11.39969938
--------------------------------------------------------------------------------------------------------
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 4615 (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) : 0.4224984E+04 (-0.2538384E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14374.718462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848530
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -404228.25548305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57465728
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00271208
eigenvalues EBANDS = 2475.95768103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.98395529 eV
energy without entropy = 4224.98666737 energy(sigma->0) = 4224.98485932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4327935E+04 (-0.3924876E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14374.718462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848530
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -404228.25548305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57465728
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00070173
eigenvalues EBANDS = -1851.98057963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.95089156 eV
energy without entropy = -102.95159329 energy(sigma->0) = -102.95112547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3230129E+03 (-0.3021705E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14374.718462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848530
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -404228.25548305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57465728
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00862318
eigenvalues EBANDS = -2175.00141264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.96380312 eV
energy without entropy = -425.97242630 energy(sigma->0) = -425.96667751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8602743E+01 (-0.8494158E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14374.718462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848530
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -404228.25548305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57465728
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01037651
eigenvalues EBANDS = -2183.60590943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.56654658 eV
energy without entropy = -434.57692309 energy(sigma->0) = -434.57000542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.2847926E+00 (-0.2840657E+00)
number of electron 674.0000009 magnetization 69.8659781
augmentation part 188.2963978 magnetization 53.6735090
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14374.718462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97726E+01 rms(broyden)= 0.97722E+01
rms(prec ) = 0.98504E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848530
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -404228.25548305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57465728
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01040411
eigenvalues EBANDS = -2183.89072965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.85133920 eV
energy without entropy = -434.86174331 energy(sigma->0) = -434.85480724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4715466E+02 (-0.1104973E+02)
number of electron 674.0000010 magnetization 67.5391122
augmentation part 199.6691966 magnetization 49.8770507
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.834930 electrons x Angstroem
Tr[quadrupol] -14362.026294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020394 eV
added-field ion interaction 7.114791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74752E+01 rms(broyden)= 0.74747E+01
rms(prec ) = 0.81047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8131
0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.74671199
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403397.00831753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44008304
PAW double counting = 51902.39777878 -50194.23340177
entropy T*S EENTRO = -0.00062046
eigenvalues EBANDS = -2890.23831451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.69667734 eV
energy without entropy = -387.69605688 energy(sigma->0) = -387.69647052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11252
total energy-change (2. order) :-0.4079850E+03 (-0.4096922E+02)
number of electron 674.0000008 magnetization 66.2150550
augmentation part 181.9468830 magnetization 46.1268378
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.516851 electrons x Angstroem
Tr[quadrupol] -14379.487301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.242434 eV
added-field ion interaction -113.864093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15168E+02 rms(broyden)= 0.15168E+02
rms(prec ) = 0.20378E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5392
0.9493 0.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.54578690
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -404164.31966204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.18055018
PAW double counting = 55218.79756465 -53538.60588272
entropy T*S EENTRO = -0.01294336
eigenvalues EBANDS = -2370.46652994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -795.68171320 eV
energy without entropy = -795.66876985 energy(sigma->0) = -795.67739875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9935
total energy-change (2. order) : 0.3100979E+03 (-0.9683060E+01)
number of electron 674.0000010 magnetization 63.0094795
augmentation part 195.0058291 magnetization 52.7178564
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.132500 electrons x Angstroem
Tr[quadrupol] -14379.033530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037521 eV
added-field ion interaction 29.924158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86859E+01 rms(broyden)= 0.86855E+01
rms(prec ) = 0.97688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5971
1.3113 0.3303 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.53895137
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -404014.35845497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.23806768
PAW double counting = 56949.34910503 -55291.18272590
entropy T*S EENTRO = 0.01275970
eigenvalues EBANDS = -2332.38090710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -485.58380108 eV
energy without entropy = -485.59656077 energy(sigma->0) = -485.58805431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) : 0.5748212E+02 (-0.7143221E+01)
number of electron 674.0000009 magnetization 60.0795961
augmentation part 199.9365045 magnetization 50.7181991
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.844593 electrons x Angstroem
Tr[quadrupol] -14356.186119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020869 eV
added-field ion interaction -27.356647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62801E+01 rms(broyden)= 0.62799E+01
rms(prec ) = 0.86541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
1.7209 0.6497 0.3308 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.27479864
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403300.54115490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.45661918
PAW double counting = 59912.87128944 -58288.16000188
entropy T*S EENTRO = -0.01378615
eigenvalues EBANDS = -2904.18885251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.10168506 eV
energy without entropy = -428.08789891 energy(sigma->0) = -428.09708968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) : 0.6241059E+02 (-0.3122661E+01)
number of electron 674.0000010 magnetization 57.8630313
augmentation part 200.2830251 magnetization 41.8137469
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.987828 electrons x Angstroem
Tr[quadrupol] -14382.685671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028547 eV
added-field ion interaction -31.996055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21832E+01 rms(broyden)= 0.21828E+01
rms(prec ) = 0.23206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
1.9705 0.5985 0.5985 0.3207 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.62771247
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403926.65887492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.63796373
PAW double counting = 60664.61526993 -59037.81277645
entropy T*S EENTRO = -0.02252243
eigenvalues EBANDS = -2218.27727346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.69109803 eV
energy without entropy = -365.66857560 energy(sigma->0) = -365.68359055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) :-0.5207102E+01 (-0.1371409E+01)
number of electron 674.0000010 magnetization 56.6464496
augmentation part 201.3691501 magnetization 41.5389765
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.146124 electrons x Angstroem
Tr[quadrupol] -14377.722560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000625 eV
added-field ion interaction -5.168968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22481E+01 rms(broyden)= 0.22478E+01
rms(prec ) = 0.23814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6863
2.0843 0.5585 0.5585 0.1177 0.3075 0.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.48272170
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403788.84465616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.11578147
PAW double counting = 61394.77802913 -59775.26028914
entropy T*S EENTRO = 0.00126342
eigenvalues EBANDS = -2377.37045392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.89820039 eV
energy without entropy = -370.89946381 energy(sigma->0) = -370.89862153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) : 0.6348926E+00 (-0.3817202E+00)
number of electron 674.0000010 magnetization 54.7625842
augmentation part 201.2874990 magnetization 37.5575860
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.330342 electrons x Angstroem
Tr[quadrupol] -14378.404222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003192 eV
added-field ion interaction 13.656726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16395E+01 rms(broyden)= 0.16394E+01
rms(prec ) = 0.19954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
2.1563 0.6756 0.6756 0.6240 0.1177 0.3124 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.30584771
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403800.19703803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47159628
PAW double counting = 61604.35430995 -59985.89680521
entropy T*S EENTRO = 0.00207505
eigenvalues EBANDS = -2383.50269665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.26330779 eV
energy without entropy = -370.26538284 energy(sigma->0) = -370.26399947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) :-0.4677157E+01 (-0.2569663E+00)
number of electron 674.0000010 magnetization 53.2684708
augmentation part 200.9381080 magnetization 37.8175776
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.414888 electrons x Angstroem
Tr[quadrupol] -14375.001532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005036 eV
added-field ion interaction 13.438343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14683E+01 rms(broyden)= 0.14683E+01
rms(prec ) = 0.15775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
2.0573 0.8310 0.8310 0.5431 0.5431 0.1177 0.2827 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.08562219
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403763.95855290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.03643121
PAW double counting = 61781.27522625 -60163.63852818
entropy T*S EENTRO = -0.00788485
eigenvalues EBANDS = -2419.93218152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.94046469 eV
energy without entropy = -374.93257984 energy(sigma->0) = -374.93783641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) :-0.3382059E+01 (-0.1786678E+00)
number of electron 674.0000010 magnetization 52.1058879
augmentation part 200.7239308 magnetization 35.8119332
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.306921 electrons x Angstroem
Tr[quadrupol] -14373.428944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002756 eV
added-field ion interaction 7.194058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12715E+01 rms(broyden)= 0.12715E+01
rms(prec ) = 0.14442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
1.8969 0.9912 0.9912 0.5691 0.5691 0.1177 0.2798 0.2798 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.84361668
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403747.64015739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80102286
PAW double counting = 61664.83635523 -60045.06338020
entropy T*S EENTRO = 0.00030057
eigenvalues EBANDS = -2433.29968488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.32252404 eV
energy without entropy = -378.32282461 energy(sigma->0) = -378.32262423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) :-0.3157612E+01 (-0.1150645E+00)
number of electron 674.0000010 magnetization 49.6593026
augmentation part 200.5324235 magnetization 33.7812731
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.163390 electrons x Angstroem
Tr[quadrupol] -14374.258003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000781 eV
added-field ion interaction 8.217212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10568E+01 rms(broyden)= 0.10568E+01
rms(prec ) = 0.12022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
1.6186 1.6186 1.0797 0.5399 0.5399 0.5009 0.1177 0.3275 0.3275 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.86874575
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403767.34118184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.75441566
PAW double counting = 61479.04444839 -59856.60616550
entropy T*S EENTRO = 0.00156709
eigenvalues EBANDS = -2418.40136917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48013651 eV
energy without entropy = -381.48170360 energy(sigma->0) = -381.48065887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11131
total energy-change (2. order) :-0.5351206E+01 (-0.1871678E+00)
number of electron 674.0000010 magnetization 47.6732723
augmentation part 200.3160889 magnetization 32.4928134
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.335274 electrons x Angstroem
Tr[quadrupol] -14374.338879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003288 eV
added-field ion interaction 8.858971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94543E+00 rms(broyden)= 0.94540E+00
rms(prec ) = 0.10080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7048
1.8462 1.8462 0.9396 0.5870 0.5870 0.6700 0.1177 0.3277 0.3277 0.2953
0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.50799759
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403785.00009645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.20892075
PAW double counting = 61468.96683548 -59846.18323460
entropy T*S EENTRO = 0.00074381
eigenvalues EBANDS = -2403.53191268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.83134299 eV
energy without entropy = -386.83208680 energy(sigma->0) = -386.83159093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10512
total energy-change (2. order) :-0.3282777E+01 (-0.7634684E-01)
number of electron 674.0000010 magnetization 45.7670356
augmentation part 200.2864578 magnetization 30.9349625
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.389090 electrons x Angstroem
Tr[quadrupol] -14374.521608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004429 eV
added-field ion interaction 18.407210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67088E+00 rms(broyden)= 0.67085E+00
rms(prec ) = 0.70225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
1.9682 1.9682 0.8434 0.8434 0.6145 0.6145 0.5168 0.1177 0.3021 0.3021
0.2865 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.05509617
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403782.74967687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.52673823
PAW double counting = 61494.20214496 -59871.99087098
entropy T*S EENTRO = 0.00039755
eigenvalues EBANDS = -2415.35735183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.11411965 eV
energy without entropy = -390.11451720 energy(sigma->0) = -390.11425216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10551
total energy-change (2. order) :-0.3124894E+01 (-0.4632197E-01)
number of electron 674.0000010 magnetization 43.4407906
augmentation part 200.3301900 magnetization 29.2365834
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.360115 electrons x Angstroem
Tr[quadrupol] -14374.417893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003794 eV
added-field ion interaction 20.259814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65014E+00 rms(broyden)= 0.65013E+00
rms(prec ) = 0.69220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
2.0625 2.0625 0.9585 0.9585 0.6007 0.6007 0.5624 0.5624 0.1177 0.3154
0.3154 0.2450 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.90833492
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403775.84088472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.19787673
PAW double counting = 61456.44387354 -59834.29839447
entropy T*S EENTRO = -0.00832161
eigenvalues EBANDS = -2424.84090076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.23901326 eV
energy without entropy = -393.23069165 energy(sigma->0) = -393.23623939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.2805143E+01 (-0.6308844E-01)
number of electron 674.0000010 magnetization 39.5305347
augmentation part 200.3464571 magnetization 26.2823905
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.339224 electrons x Angstroem
Tr[quadrupol] -14374.538821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003366 eV
added-field ion interaction 19.084488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65050E+00 rms(broyden)= 0.65050E+00
rms(prec ) = 0.69165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7852
2.6007 1.9210 1.2971 1.2971 0.5869 0.5869 0.6239 0.6239 0.1177 0.3164
0.3164 0.2034 0.2581 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.73343583
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403778.88550447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.31991436
PAW double counting = 61415.22682370 -59792.96917144
entropy T*S EENTRO = -0.01561084
eigenvalues EBANDS = -2421.65344617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.04415592 eV
energy without entropy = -396.02854508 energy(sigma->0) = -396.03895231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12238
total energy-change (2. order) :-0.3807660E+01 (-0.1318195E+00)
number of electron 674.0000010 magnetization 36.4150877
augmentation part 200.3316419 magnetization 24.6220297
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.311336 electrons x Angstroem
Tr[quadrupol] -14375.239028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002836 eV
added-field ion interaction 17.515521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57231E+00 rms(broyden)= 0.57230E+00
rms(prec ) = 0.59180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8086
3.0940 1.9339 1.4406 1.4406 0.5925 0.5925 0.6265 0.6265 0.1177 0.3686
0.3093 0.3093 0.2638 0.2040 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.16499999
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403794.66552236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.76797332
PAW double counting = 61350.36097028 -59727.75337417
entropy T*S EENTRO = -0.01697656
eigenvalues EBANDS = -2405.90928926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.85181565 eV
energy without entropy = -399.83483908 energy(sigma->0) = -399.84615679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11731
total energy-change (2. order) :-0.3035451E+01 (-0.7410621E-01)
number of electron 674.0000010 magnetization 30.6942532
augmentation part 200.2405973 magnetization 19.9453589
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.271415 electrons x Angstroem
Tr[quadrupol] -14375.972086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002155 eV
added-field ion interaction 14.459783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46525E+00 rms(broyden)= 0.46524E+00
rms(prec ) = 0.47143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
4.1128 2.2320 1.5658 1.5658 0.5999 0.5999 0.6865 0.6865 0.5468 0.1177
0.3143 0.3143 0.3304 0.2498 0.2051 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.10994233
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403812.61400018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.49137062
PAW double counting = 61294.51856894 -59671.44376412
entropy T*S EENTRO = -0.01382298
eigenvalues EBANDS = -2386.13496478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.88726706 eV
energy without entropy = -402.87344408 energy(sigma->0) = -402.88265940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12965
total energy-change (2. order) :-0.5191599E+01 (-0.1901984E+00)
number of electron 674.0000010 magnetization 26.3324930
augmentation part 200.0021806 magnetization 17.7592825
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.103912 electrons x Angstroem
Tr[quadrupol] -14377.597666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 4.915899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45935E+00 rms(broyden)= 0.45933E+00
rms(prec ) = 0.47529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9413
5.1225 2.3403 1.6059 1.6059 0.7253 0.7253 0.5991 0.5991 0.4962 0.4962
0.1177 0.3117 0.3117 0.2858 0.2570 0.2033 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.56789798
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403847.22400642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35876876
PAW double counting = 61168.36177735 -59544.25060108
entropy T*S EENTRO = -0.01900904
eigenvalues EBANDS = -2344.07309629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.07886563 eV
energy without entropy = -408.05985659 energy(sigma->0) = -408.07252928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12352
total energy-change (2. order) :-0.2480704E+01 (-0.9240703E-01)
number of electron 674.0000010 magnetization 23.9660992
augmentation part 199.9229062 magnetization 17.2956707
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.061017 electrons x Angstroem
Tr[quadrupol] -14378.980597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -2.522495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50323E+00 rms(broyden)= 0.50322E+00
rms(prec ) = 0.53062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
5.3146 2.3661 1.6200 1.6200 0.7357 0.7357 0.5981 0.5981 0.5035 0.5035
0.1177 0.3116 0.3116 0.2735 0.2670 0.2017 0.2017 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12971103
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403868.23623816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36181156
PAW double counting = 61082.05511015 -59457.55797807
entropy T*S EENTRO = -0.02860386
eigenvalues EBANDS = -2316.48278580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55957004 eV
energy without entropy = -410.53096618 energy(sigma->0) = -410.55003542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11275
total energy-change (2. order) :-0.7825408E+00 (-0.2505404E-01)
number of electron 674.0000010 magnetization 23.5640872
augmentation part 199.9053279 magnetization 18.0197354
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.162345 electrons x Angstroem
Tr[quadrupol] -14379.942118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000771 eV
added-field ion interaction -5.742795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49096E+00 rms(broyden)= 0.49095E+00
rms(prec ) = 0.51171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
5.2572 2.3471 1.6058 1.6058 0.7422 0.7422 0.5975 0.5975 0.5224 0.5224
0.2369 0.1177 0.3105 0.3105 0.2964 0.2576 0.2025 0.2025 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.90874813
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403879.53911011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71872636
PAW double counting = 61045.43235986 -59420.91488594
entropy T*S EENTRO = -0.03049038
eigenvalues EBANDS = -2302.11686187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34211084 eV
energy without entropy = -411.31162047 energy(sigma->0) = -411.33194738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.8882459E-01 (-0.2175078E-02)
number of electron 674.0000010 magnetization 25.4511408
augmentation part 199.9013159 magnetization 20.1286739
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.178487 electrons x Angstroem
Tr[quadrupol] -14380.158070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000932 eV
added-field ion interaction -5.781257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48775E+00 rms(broyden)= 0.48775E+00
rms(prec ) = 0.50662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8849
5.1861 2.2924 1.5739 1.5739 1.0768 0.7686 0.7686 0.5955 0.5955 0.5546
0.5546 0.1177 0.3065 0.3065 0.3033 0.3033 0.2490 0.2054 0.1984 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87012540
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403881.75314372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64549747
PAW double counting = 61040.26189040 -59415.74567078
entropy T*S EENTRO = -0.03015825
eigenvalues EBANDS = -2299.87887907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43093543 eV
energy without entropy = -411.40077718 energy(sigma->0) = -411.42088268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) : 0.5723493E+00 (-0.7124153E-02)
number of electron 674.0000010 magnetization 28.4665579
augmentation part 199.9393829 magnetization 21.9566238
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.118725 electrons x Angstroem
Tr[quadrupol] -14379.414236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -3.491305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45230E+00 rms(broyden)= 0.45230E+00
rms(prec ) = 0.47407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
5.6169 2.7233 2.2455 1.5883 1.5883 0.8685 0.8685 0.5930 0.5930 0.6231
0.6231 0.5499 0.1177 0.3128 0.3128 0.3193 0.2571 0.2563 0.2045 0.1989
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16059715
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403872.09663580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18216534
PAW double counting = 61069.23788496 -59444.81585138
entropy T*S EENTRO = -0.03034489
eigenvalues EBANDS = -2311.69580462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85858613 eV
energy without entropy = -410.82824124 energy(sigma->0) = -410.84847117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13299
total energy-change (2. order) : 0.5838926E-01 (-0.1894507E-01)
number of electron 674.0000010 magnetization 31.8443374
augmentation part 199.9569403 magnetization 23.4169973
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.082563 electrons x Angstroem
Tr[quadrupol] -14378.898922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -2.427897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44968E+00 rms(broyden)= 0.44967E+00
rms(prec ) = 0.46414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
6.3314 4.6120 2.2752 1.6172 1.6172 0.9612 0.9612 0.5942 0.5942 0.6660
0.6660 0.5556 0.1177 0.3774 0.3114 0.3114 0.3092 0.2555 0.2512 0.2045
0.1989 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22421804
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403869.20738655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51586747
PAW double counting = 61118.57347996 -59494.34744688
entropy T*S EENTRO = -0.01282508
eigenvalues EBANDS = -2315.74550695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80019688 eV
energy without entropy = -410.78737179 energy(sigma->0) = -410.79592185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14229
total energy-change (2. order) :-0.1817328E-01 (-0.2814396E-01)
number of electron 674.0000010 magnetization 33.5751171
augmentation part 199.9284441 magnetization 23.8628469
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.094692 electrons x Angstroem
Tr[quadrupol] -14378.817425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction -2.784591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59467E+00 rms(broyden)= 0.59466E+00
rms(prec ) = 0.60405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
6.2027 5.3112 2.2878 1.6070 1.6070 0.9699 0.9699 0.5944 0.5944 0.6654
0.6654 0.5462 0.1177 0.3901 0.3112 0.3112 0.3090 0.2567 0.2511 0.2045
0.1989 0.1654 0.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.86746157
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403873.95912138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.02097434
PAW double counting = 61146.71559038 -59522.45973146
entropy T*S EENTRO = -0.00859884
eigenvalues EBANDS = -2311.19434788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81837015 eV
energy without entropy = -410.80977131 energy(sigma->0) = -410.81550387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) : 0.3116347E+00 (-0.2302023E-02)
number of electron 674.0000010 magnetization 25.9360737
augmentation part 199.9297380 magnetization 15.8797787
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.060411 electrons x Angstroem
Tr[quadrupol] -14378.353606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction -1.776479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65925E+00 rms(broyden)= 0.65925E+00
rms(prec ) = 0.66563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
7.6760 2.3422 2.2575 1.6881 1.6881 0.9072 0.9666 0.9666 0.5946 0.5946
0.6691 0.6691 0.5546 0.4450 0.1177 0.3120 0.3120 0.3164 0.2740 0.2533
0.2345 0.2045 0.1988 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87572879
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403869.18647190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.44684787
PAW double counting = 61162.70902112 -59538.43884972
entropy T*S EENTRO = -0.00398488
eigenvalues EBANDS = -2317.10842981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50673542 eV
energy without entropy = -410.50275055 energy(sigma->0) = -410.50540713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14785
total energy-change (2. order) :-0.1446195E+01 (-0.4127304E-01)
number of electron 674.0000010 magnetization 19.6649986
augmentation part 199.9213722 magnetization 11.7233051
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.259888 electrons x Angstroem
Tr[quadrupol] -14380.830544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001976 eV
added-field ion interaction -6.867040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48838E+00 rms(broyden)= 0.48837E+00
rms(prec ) = 0.49931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
11.1453 2.2082 1.7408 1.7408 1.8271 1.8271 1.0348 1.0348 0.5947 0.5947
0.6640 0.6640 0.5793 0.5793 0.1177 0.3494 0.3130 0.3130 0.3086 0.2538
0.2491 0.1989 0.2045 0.2031 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.78329858
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403894.50676658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63606847
PAW double counting = 61089.41862936 -59465.20690065
entropy T*S EENTRO = -0.01377717
eigenvalues EBANDS = -2286.26288538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.95293027 eV
energy without entropy = -411.93915310 energy(sigma->0) = -411.94833788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14706
total energy-change (2. order) :-0.7993818E+00 (-0.3674446E-01)
number of electron 674.0000010 magnetization 15.1182066
augmentation part 199.9120322 magnetization 9.8508694
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.455005 electrons x Angstroem
Tr[quadrupol] -14383.272934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006057 eV
added-field ion interaction -6.592406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52023E+00 rms(broyden)= 0.52021E+00
rms(prec ) = 0.52880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
13.7082 1.8029 1.8029 2.1211 1.9675 1.9675 1.0635 1.0635 0.5939 0.5939
0.6729 0.6729 0.5729 0.5729 0.4734 0.1177 0.3377 0.3122 0.3122 0.3042
0.2532 0.2490 0.2045 0.1989 0.1656 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.05385251
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403911.80631003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67122321
PAW double counting = 61046.72251726 -59422.81347412
entropy T*S EENTRO = -0.03203501
eigenvalues EBANDS = -2268.74748900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75231206 eV
energy without entropy = -412.72027705 energy(sigma->0) = -412.74163373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13055
total energy-change (2. order) :-0.7644236E+00 (-0.1551422E-01)
number of electron 674.0000010 magnetization 8.9452454
augmentation part 199.9069498 magnetization 5.8899724
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.547393 electrons x Angstroem
Tr[quadrupol] -14384.667321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008766 eV
added-field ion interaction -4.664566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55230E+00 rms(broyden)= 0.55229E+00
rms(prec ) = 0.55954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
17.0618 2.1713 2.1713 2.0369 1.6343 1.6343 1.0673 1.0673 0.7602 0.7602
0.5931 0.5931 0.6206 0.6206 0.5397 0.1177 0.3749 0.3116 0.3116 0.3115
0.2802 0.2513 0.2513 0.2045 0.1989 0.1655 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97898246
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403914.60045790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73121775
PAW double counting = 61042.86986610 -59419.40426251
entropy T*S EENTRO = -0.01886541
eigenvalues EBANDS = -2267.27261927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51673566 eV
energy without entropy = -413.49787025 energy(sigma->0) = -413.51044719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12786
total energy-change (2. order) :-0.6129225E+00 (-0.1323371E-01)
number of electron 674.0000010 magnetization 7.5281139
augmentation part 199.9554402 magnetization 6.3200007
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.581951 electrons x Angstroem
Tr[quadrupol] -14384.893862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009908 eV
added-field ion interaction -27.531150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41950E+00 rms(broyden)= 0.41949E+00
rms(prec ) = 0.42653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
17.5551 2.1939 2.1939 2.0294 1.6005 1.6005 1.0597 1.0597 0.7788 0.7788
0.5930 0.5930 0.6142 0.6142 0.5338 0.3809 0.1177 0.3114 0.3114 0.3108
0.2757 0.2516 0.2516 0.2044 0.1989 0.1908 0.1654 0.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.11125721
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403913.59005978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90821072
PAW double counting = 61025.42051501 -59402.39308112
entropy T*S EENTRO = 0.01520527
eigenvalues EBANDS = -2244.80110864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12965821 eV
energy without entropy = -414.14486348 energy(sigma->0) = -414.13472664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.3371636E+00 (-0.1270578E-02)
number of electron 674.0000010 magnetization 7.3965033
augmentation part 199.9712177 magnetization 6.3441830
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.571088 electrons x Angstroem
Tr[quadrupol] -14384.510768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009541 eV
added-field ion interaction -37.240675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34320E+00 rms(broyden)= 0.34319E+00
rms(prec ) = 0.35035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
17.5736 2.1953 2.1953 2.0283 1.6008 1.6008 1.0589 1.0589 0.7775 0.7775
0.5930 0.5930 0.6126 0.6126 0.5332 0.1177 0.3794 0.3114 0.3114 0.3106
0.2744 0.2515 0.2515 0.2045 0.1989 0.1655 0.1906 0.0997 0.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.40209840
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403910.52394015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51859483
PAW double counting = 61021.52812807 -59398.60575929
entropy T*S EENTRO = 0.01865777
eigenvalues EBANDS = -2238.00400458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46682182 eV
energy without entropy = -414.48547960 energy(sigma->0) = -414.47304108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10870
total energy-change (2. order) : 0.1405253E-01 (-0.2469302E-03)
number of electron 674.0000010 magnetization 6.9782478
augmentation part 199.9771399 magnetization 5.9363696
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.560355 electrons x Angstroem
Tr[quadrupol] -14384.207529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009186 eV
added-field ion interaction -41.556459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33519E+00 rms(broyden)= 0.33519E+00
rms(prec ) = 0.34235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
18.3115 2.3064 2.3064 1.9277 1.6485 1.6485 1.0447 1.0447 0.8326 0.8326
0.7540 0.7540 0.5936 0.5936 0.6127 0.6127 0.5516 0.1177 0.3642 0.3120
0.3120 0.3123 0.2858 0.2528 0.2492 0.2045 0.1989 0.1905 0.1656 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.08666966
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403909.13579367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52339513
PAW double counting = 61022.12536291 -59399.22425066
entropy T*S EENTRO = 0.01868717
eigenvalues EBANDS = -2235.04624294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45276929 eV
energy without entropy = -414.47145646 energy(sigma->0) = -414.45899835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11810
total energy-change (2. order) :-0.1370481E+00 (-0.9843295E-03)
number of electron 674.0000010 magnetization 4.9768266
augmentation part 199.9994450 magnetization 3.9800134
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.560073 electrons x Angstroem
Tr[quadrupol] -14383.550823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009177 eV
added-field ion interaction -43.206584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29908E+00 rms(broyden)= 0.29908E+00
rms(prec ) = 0.31486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
20.6542 2.5294 2.5294 1.8343 1.3941 1.3941 1.2110 1.2110 1.1239 1.1239
0.7422 0.7422 0.5937 0.5937 0.6242 0.6242 0.5700 0.1177 0.3855 0.3126
0.3126 0.3247 0.3046 0.2805 0.2531 0.2484 0.2045 0.1989 0.1905 0.1655
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.43655403
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403893.81318106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31807817
PAW double counting = 61042.26388358 -59419.63828881
entropy T*S EENTRO = 0.01811854
eigenvalues EBANDS = -2248.37438497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58981740 eV
energy without entropy = -414.60793594 energy(sigma->0) = -414.59585692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13580
total energy-change (2. order) :-0.2502054E+00 (-0.2456538E-02)
number of electron 674.0000010 magnetization 3.3335673
augmentation part 200.0445791 magnetization 2.5311761
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.553446 electrons x Angstroem
Tr[quadrupol] -14383.199497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008961 eV
added-field ion interaction -42.695301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18574E+00 rms(broyden)= 0.18574E+00
rms(prec ) = 0.20154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
22.3729 2.7028 2.7028 1.6252 1.5254 1.5254 1.2441 1.2441 1.1393 1.1393
0.8030 0.8030 0.5940 0.5940 0.6197 0.6197 0.6235 0.5354 0.1177 0.3671
0.3120 0.3120 0.3224 0.2932 0.2677 0.2519 0.2493 0.2045 0.1989 0.1905
0.1656 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.94805271
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403872.51244167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93265239
PAW double counting = 61050.32330605 -59427.99195098
entropy T*S EENTRO = 0.00945090
eigenvalues EBANDS = -2269.74849527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84002277 eV
energy without entropy = -414.84947367 energy(sigma->0) = -414.84317307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13095
total energy-change (2. order) :-0.1015074E+00 (-0.1767045E-02)
number of electron 674.0000010 magnetization 2.7600205
augmentation part 200.0957017 magnetization 2.2599920
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.500636 electrons x Angstroem
Tr[quadrupol] -14383.088281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007332 eV
added-field ion interaction -37.127598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16879E+00 rms(broyden)= 0.16878E+00
rms(prec ) = 0.19401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
22.4667 2.8788 2.8788 1.7347 1.7347 1.2514 1.2514 1.2957 1.0451 1.0451
0.8655 0.8655 0.5944 0.5944 0.6304 0.6304 0.5801 0.5413 0.1177 0.4071
0.3460 0.3140 0.3140 0.3031 0.3031 0.2578 0.2537 0.2481 0.2045 0.1989
0.1905 0.1655 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.51738423
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403853.16027307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69468651
PAW double counting = 61046.66051054 -59424.52841678
entropy T*S EENTRO = 0.00319675
eigenvalues EBANDS = -2294.32802143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94153013 eV
energy without entropy = -414.94472688 energy(sigma->0) = -414.94259571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12231
total energy-change (2. order) : 0.2967426E-01 (-0.1156094E-02)
number of electron 674.0000010 magnetization 2.4866709
augmentation part 200.1298256 magnetization 2.1317416
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.450573 electrons x Angstroem
Tr[quadrupol] -14382.406750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005939 eV
added-field ion interaction -32.070544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94594E-01 rms(broyden)= 0.94590E-01
rms(prec ) = 0.10193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
22.5952 2.9783 2.9783 1.8441 1.8441 1.2603 1.2603 1.3052 1.1102 1.1102
0.8690 0.8690 0.5947 0.5947 0.6354 0.6354 0.5890 0.5890 0.5243 0.1177
0.3846 0.3620 0.3133 0.3133 0.3101 0.2928 0.2532 0.2513 0.2479 0.2045
0.1989 0.1905 0.1656 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.57583158
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403828.72295465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57953834
PAW double counting = 61066.95554387 -59445.16679883
entropy T*S EENTRO = 0.00042750
eigenvalues EBANDS = -2323.33284679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91185587 eV
energy without entropy = -414.91228337 energy(sigma->0) = -414.91199837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.2194126E+00 (-0.6049600E-03)
number of electron 674.0000010 magnetization 1.9937077
augmentation part 200.1433080 magnetization 1.6964069
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.411821 electrons x Angstroem
Tr[quadrupol] -14381.794134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004962 eV
added-field ion interaction -28.083579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83547E-01 rms(broyden)= 0.83544E-01
rms(prec ) = 0.88015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
22.9249 3.0726 3.0726 1.8088 1.8088 1.5107 1.2743 1.2743 1.1167 1.1167
0.9156 0.9156 0.5946 0.5946 0.6542 0.6542 0.5919 0.5919 0.5055 0.1177
0.4049 0.4049 0.3131 0.3131 0.3153 0.3019 0.2794 0.2516 0.2500 0.2370
0.2045 0.1989 0.1904 0.1656 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.56377366
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403809.24401546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28353839
PAW double counting = 61072.45500274 -59450.74838530
entropy T*S EENTRO = -0.00024744
eigenvalues EBANDS = -2346.64033815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13126845 eV
energy without entropy = -415.13102101 energy(sigma->0) = -415.13118597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11217
total energy-change (2. order) :-0.1126391E+00 (-0.4730088E-03)
number of electron 674.0000010 magnetization 1.2689433
augmentation part 200.1547882 magnetization 1.0629080
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.374500 electrons x Angstroem
Tr[quadrupol] -14381.347670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004103 eV
added-field ion interaction -23.303807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71152E-01 rms(broyden)= 0.71151E-01
rms(prec ) = 0.74676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
23.5063 3.2340 3.2340 1.9822 1.6865 1.6865 1.2888 1.2888 1.0933 1.0933
0.9716 0.9716 0.5945 0.5945 0.6789 0.6789 0.5892 0.5892 0.5563 0.5563
0.4175 0.1177 0.3423 0.3132 0.3132 0.3099 0.2915 0.2536 0.2488 0.2488
0.2045 0.1989 0.1905 0.1656 0.1675 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.34440451
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403791.77707029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10842049
PAW double counting = 61067.94119412 -59446.21771765
entropy T*S EENTRO = -0.00134635
eigenvalues EBANDS = -2368.84119546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24390753 eV
energy without entropy = -415.24256117 energy(sigma->0) = -415.24345874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11800
total energy-change (2. order) :-0.8661663E-01 (-0.7280391E-03)
number of electron 674.0000010 magnetization 0.2364349
augmentation part 200.1692410 magnetization 0.1685248
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.325015 electrons x Angstroem
Tr[quadrupol] -14380.683527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003090 eV
added-field ion interaction -19.254805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56492E-01 rms(broyden)= 0.56490E-01
rms(prec ) = 0.63190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
24.0554 3.4595 3.4595 2.2865 1.6841 1.6841 1.2924 1.2924 1.0320 1.0320
1.0340 1.0340 0.7850 0.5945 0.5945 0.6655 0.6655 0.6141 0.6141 0.5090
0.4744 0.1177 0.3547 0.3130 0.3130 0.3255 0.3009 0.2882 0.2528 0.2495
0.2461 0.2045 0.1989 0.1905 0.1656 0.1675 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.39441951
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403770.12984234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95023279
PAW double counting = 61060.73771295 -59438.97897404
entropy T*S EENTRO = -0.00180100
eigenvalues EBANDS = -2394.50167513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33052416 eV
energy without entropy = -415.32872315 energy(sigma->0) = -415.32992382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12933
total energy-change (2. order) :-0.1150360E+00 (-0.1637744E-02)
number of electron 674.0000010 magnetization -0.2343611
augmentation part 200.1914829 magnetization -0.1070020
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.249399 electrons x Angstroem
Tr[quadrupol] -14379.399724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001820 eV
added-field ion interaction -14.031019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46995E-01 rms(broyden)= 0.46990E-01
rms(prec ) = 0.51293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
24.3067 3.7289 3.7289 2.5591 1.6716 1.6716 1.2899 1.2899 1.0554 1.0554
1.0905 1.0905 1.1016 0.5946 0.5946 0.6572 0.6572 0.6062 0.6062 0.5831
0.5469 0.4206 0.1177 0.3529 0.3132 0.3132 0.3103 0.2959 0.2786 0.2529
0.2483 0.2454 0.2045 0.1989 0.1904 0.1656 0.1675 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.61947555
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403733.70929331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72292245
PAW double counting = 61060.07958066 -59438.35386627
entropy T*S EENTRO = -0.00146304
eigenvalues EBANDS = -2436.00231934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44556019 eV
energy without entropy = -415.44409715 energy(sigma->0) = -415.44507251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12629
total energy-change (2. order) :-0.1292648E+00 (-0.1506063E-02)
number of electron 674.0000010 magnetization -0.2341454
augmentation part 200.2021346 magnetization -0.0357462
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.188987 electrons x Angstroem
Tr[quadrupol] -14378.083911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001045 eV
added-field ion interaction -9.504519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55633E-01 rms(broyden)= 0.55630E-01
rms(prec ) = 0.58985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
24.2984 5.0387 2.9822 2.9822 1.5867 1.5867 1.5965 1.2897 1.2897 1.1333
1.1333 1.0165 1.0165 0.5945 0.5945 0.6990 0.6990 0.6067 0.6067 0.6218
0.4798 0.4798 0.1177 0.3881 0.3451 0.3130 0.3130 0.3099 0.2938 0.2714
0.2528 0.2488 0.2446 0.2045 0.1989 0.1904 0.1656 0.1675 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.14675075
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403700.90330591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51888764
PAW double counting = 61069.10088460 -59447.41197058
entropy T*S EENTRO = -0.00094674
eigenvalues EBANDS = -2473.22452789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57482502 eV
energy without entropy = -415.57387828 energy(sigma->0) = -415.57450944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11979
total energy-change (2. order) :-0.5678570E-01 (-0.1025325E-02)
number of electron 674.0000010 magnetization -0.1600380
augmentation part 200.2046285 magnetization 0.0057050
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.147811 electrons x Angstroem
Tr[quadrupol] -14377.103641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000639 eV
added-field ion interaction -6.110675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42878E-01 rms(broyden)= 0.42877E-01
rms(prec ) = 0.45642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
24.2250 6.4283 2.9973 2.9973 2.0329 1.6067 1.6067 1.2909 1.2909 1.0339
1.0339 1.0665 1.0665 0.5945 0.5945 0.7355 0.7355 0.6009 0.6009 0.5934
0.5934 0.5518 0.4538 0.1177 0.3601 0.3131 0.3131 0.3244 0.3079 0.2913
0.2667 0.2529 0.2487 0.2442 0.2045 0.1989 0.1904 0.1656 0.1675 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.54100002
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403678.74107893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42720301
PAW double counting = 61077.45962689 -59455.76133366
entropy T*S EENTRO = -0.00105646
eigenvalues EBANDS = -2498.75537471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63161071 eV
energy without entropy = -415.63055426 energy(sigma->0) = -415.63125856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.6114299E-01 (-0.5916984E-03)
number of electron 674.0000010 magnetization -0.1264116
augmentation part 200.2043685 magnetization -0.0144909
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.131725 electrons x Angstroem
Tr[quadrupol] -14376.570329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction -5.052650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32147E-01 rms(broyden)= 0.32147E-01
rms(prec ) = 0.33813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
24.1545 7.5355 3.1278 3.1278 2.1352 1.5942 1.5942 1.2916 1.2916 1.0591
1.0591 1.0803 1.0803 0.7681 0.7681 0.5945 0.5945 0.6276 0.6276 0.5998
0.5998 0.5323 0.5323 0.1177 0.4011 0.3503 0.3131 0.3131 0.3152 0.3030
0.2912 0.2648 0.2527 0.2489 0.2438 0.2045 0.1989 0.1904 0.1656 0.1675
0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.59915706
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403668.29312885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35229081
PAW double counting = 61081.50680094 -59459.80631212
entropy T*S EENTRO = -0.00142826
eigenvalues EBANDS = -2510.24953640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69275370 eV
energy without entropy = -415.69132545 energy(sigma->0) = -415.69227762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.5437623E-01 (-0.3390976E-03)
number of electron 674.0000010 magnetization -0.0704915
augmentation part 200.2036555 magnetization 0.0030306
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.130159 electrons x Angstroem
Tr[quadrupol] -14376.267758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000496 eV
added-field ion interaction -4.992570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27909E-01 rms(broyden)= 0.27908E-01
rms(prec ) = 0.30073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
23.9823 9.1979 3.2912 3.2912 2.0986 1.2918 1.2918 1.5086 1.5086 1.0618
1.0618 1.1474 1.1474 0.9184 0.9184 0.5945 0.5945 0.6658 0.6524 0.6524
0.6000 0.6000 0.5161 0.4512 0.1177 0.3610 0.3374 0.3129 0.3129 0.3088
0.2939 0.2775 0.2542 0.2542 0.2488 0.2439 0.2045 0.1989 0.1904 0.1656
0.1675 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.65924876
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403663.30110188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29177260
PAW double counting = 61082.74288227 -59461.04861092
entropy T*S EENTRO = -0.00168752
eigenvalues EBANDS = -2515.28903636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74712993 eV
energy without entropy = -415.74544242 energy(sigma->0) = -415.74656743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11114
total energy-change (2. order) :-0.4979200E-01 (-0.1688573E-03)
number of electron 674.0000010 magnetization -0.0284044
augmentation part 200.2010672 magnetization 0.0153270
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.139086 electrons x Angstroem
Tr[quadrupol] -14376.105282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000566 eV
added-field ion interaction -5.334987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25846E-01 rms(broyden)= 0.25846E-01
rms(prec ) = 0.30030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
23.8552 9.9054 3.3676 3.3676 1.8175 1.8175 1.2918 1.2918 1.4564 1.4564
1.0460 1.0460 1.0112 1.0112 0.9834 0.5945 0.5945 0.6669 0.6669 0.6111
0.6111 0.6436 0.4973 0.4421 0.4421 0.1177 0.3616 0.3131 0.3131 0.3228
0.3030 0.2964 0.2713 0.2535 0.2488 0.2488 0.2429 0.2045 0.1989 0.1904
0.1656 0.1675 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.31676168
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403661.81130649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24826274
PAW double counting = 61081.44128359 -59459.73491601
entropy T*S EENTRO = -0.00182509
eigenvalues EBANDS = -2516.45458547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79692194 eV
energy without entropy = -415.79509685 energy(sigma->0) = -415.79631357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10708
total energy-change (2. order) :-0.2874043E-01 (-0.6413505E-04)
number of electron 674.0000010 magnetization -0.0229439
augmentation part 200.1969363 magnetization 0.0063617
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.152158 electrons x Angstroem
Tr[quadrupol] -14376.130153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000677 eV
added-field ion interaction -5.836425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17329E-01 rms(broyden)= 0.17328E-01
rms(prec ) = 0.20936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
23.7208 10.3427 3.4420 3.4420 2.0482 2.0482 1.2917 1.2917 1.4981 1.4981
1.0382 1.0382 1.0410 1.0410 1.0116 0.5945 0.5945 0.6915 0.6915 0.6218
0.6218 0.6156 0.6156 0.4917 0.4917 0.1177 0.3835 0.3431 0.3131 0.3131
0.3214 0.3053 0.2937 0.2696 0.2527 0.2479 0.2479 0.2434 0.2045 0.1989
0.1904 0.1656 0.1675 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.81521255
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403663.99687100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23546160
PAW double counting = 61078.90128912 -59457.16675496
entropy T*S EENTRO = -0.00177006
eigenvalues EBANDS = -2513.81163273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82566237 eV
energy without entropy = -415.82389231 energy(sigma->0) = -415.82507235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10762
total energy-change (2. order) :-0.2246014E-01 (-0.3884360E-04)
number of electron 674.0000010 magnetization -0.0265511
augmentation part 200.1915345 magnetization -0.0004175
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.168171 electrons x Angstroem
Tr[quadrupol] -14376.243947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000827 eV
added-field ion interaction -6.450640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12462E-01 rms(broyden)= 0.12461E-01
rms(prec ) = 0.15206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
23.9519 9.8295 2.6316 2.6316 1.9016 1.9016 1.2519 1.2519 1.0522 1.0522
1.1220 1.1220 1.1395 0.8130 0.8130 0.7079 0.7079 0.5983 0.5576 0.5576
0.5024 0.4373 0.1128 0.3627 0.3557 0.1599 0.1656 0.1695 0.1904 0.2045
0.1990 0.3133 0.3015 0.3015 0.2908 0.2687 0.2534 0.2488 0.2462 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20084683
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403667.98569489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23272981
PAW double counting = 61077.11521975 -59455.35830459
entropy T*S EENTRO = -0.00173161
eigenvalues EBANDS = -2509.25059090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84812251 eV
energy without entropy = -415.84639089 energy(sigma->0) = -415.84754530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11485
total energy-change (2. order) :-0.7069474E-02 (-0.4895490E-04)
number of electron 674.0000010 magnetization -0.0256412
augmentation part 200.1863192 magnetization -0.0051247
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.191556 electrons x Angstroem
Tr[quadrupol] -14376.413912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001073 eV
added-field ion interaction -8.490660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88267E-02 rms(broyden)= 0.88252E-02
rms(prec ) = 0.10719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
23.8682 10.5600 2.7818 2.7818 1.9232 1.9232 1.2525 1.2525 1.0621 1.0621
1.1386 1.1386 1.1925 1.1925 0.8102 0.6950 0.6950 0.5858 0.5858 0.5878
0.5878 0.4387 0.1132 0.3860 0.3580 0.1599 0.1656 0.1695 0.1903 0.2045
0.1990 0.3205 0.3018 0.3018 0.2997 0.2872 0.2682 0.2534 0.2488 0.2429
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.16058086
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403674.48769725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24909062
PAW double counting = 61073.56582595 -59451.77705015
entropy T*S EENTRO = -0.00167925
eigenvalues EBANDS = -2500.76366587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85519198 eV
energy without entropy = -415.85351273 energy(sigma->0) = -415.85463223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.2883685E-01 (-0.1994395E-04)
number of electron 674.0000010 magnetization -0.0332840
augmentation part 200.1839889 magnetization -0.0157767
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.198760 electrons x Angstroem
Tr[quadrupol] -14376.422981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001156 eV
added-field ion interaction -9.403007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48595E-02 rms(broyden)= 0.48589E-02
rms(prec ) = 0.54872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
23.9532 11.2232 3.3072 2.6126 2.0747 2.0747 1.2552 1.2552 1.3758 1.0876
1.0876 1.1493 1.1002 1.1002 0.7763 0.7763 0.6949 0.6949 0.5823 0.5716
0.5716 0.5118 0.4419 0.1142 0.3777 0.3528 0.1597 0.1656 0.1695 0.1903
0.1990 0.2045 0.3233 0.3016 0.3016 0.2922 0.2808 0.2675 0.2534 0.2488
0.2429 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.24815225
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403676.39842449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23185406
PAW double counting = 61074.10882909 -59452.31908903
entropy T*S EENTRO = -0.00172110
eigenvalues EBANDS = -2497.95303272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88402883 eV
energy without entropy = -415.88230773 energy(sigma->0) = -415.88345513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9285
total energy-change (2. order) :-0.1104592E-01 (-0.9541041E-05)
number of electron 674.0000010 magnetization -0.0440687
augmentation part 200.1831595 magnetization -0.0273307
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.204014 electrons x Angstroem
Tr[quadrupol] -14376.423842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001218 eV
added-field ion interaction -10.260259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40856E-02 rms(broyden)= 0.40852E-02
rms(prec ) = 0.44703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
24.0428 11.6147 3.7642 2.5722 2.1017 2.1017 1.2465 1.2465 1.3407 1.0991
1.0991 1.1719 1.0991 1.0991 0.8853 0.8853 0.7017 0.7017 0.5845 0.5845
0.5597 0.5597 0.4404 0.1168 0.3842 0.3586 0.1598 0.1656 0.1695 0.1903
0.2045 0.1990 0.3328 0.3007 0.3007 0.3117 0.2906 0.2694 0.2625 0.2533
0.2485 0.2428 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.39083805
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403677.61817656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22622815
PAW double counting = 61074.10897629 -59452.32037293
entropy T*S EENTRO = -0.00173655
eigenvalues EBANDS = -2495.88023433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89507476 eV
energy without entropy = -415.89333821 energy(sigma->0) = -415.89449591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8188
total energy-change (2. order) :-0.4846845E-02 (-0.4038343E-05)
number of electron 674.0000010 magnetization -0.0390686
augmentation part 200.1831831 magnetization -0.0224773
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.209466 electrons x Angstroem
Tr[quadrupol] -14376.430383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001284 eV
added-field ion interaction -11.159424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36282E-02 rms(broyden)= 0.36280E-02
rms(prec ) = 0.40473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
24.0246 11.7814 4.0573 2.5883 2.1108 2.1108 1.2636 1.2636 1.0662 1.0662
1.2627 1.2627 1.1645 1.1645 0.9558 0.9558 0.7033 0.7033 0.6162 0.6162
0.5753 0.5753 0.5339 0.4379 0.1194 0.3841 0.3558 0.1595 0.1656 0.1695
0.1903 0.2045 0.1990 0.3276 0.3042 0.3042 0.2984 0.2920 0.2686 0.2429
0.2453 0.2488 0.2523 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.49160730
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403678.77002940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22434959
PAW double counting = 61073.75245072 -59451.96650326
entropy T*S EENTRO = -0.00173783
eigenvalues EBANDS = -2493.82946183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89992160 eV
energy without entropy = -415.89818377 energy(sigma->0) = -415.89934233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7123
total energy-change (2. order) :-0.1474499E-02 (-0.1837957E-05)
number of electron 674.0000010 magnetization -0.0235055
augmentation part 200.1834224 magnetization -0.0092678
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.212872 electrons x Angstroem
Tr[quadrupol] -14376.427704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001326 eV
added-field ion interaction -11.976020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34215E-02 rms(broyden)= 0.34213E-02
rms(prec ) = 0.39865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
17.3757 10.3621 4.0794 2.5906 1.8599 1.8599 1.7533 1.1324 1.1324 0.9864
0.9864 1.1481 0.9371 0.9371 0.7379 0.6703 0.6703 0.5472 0.5334 0.5334
0.0872 0.3927 0.3927 0.3657 0.3445 0.1630 0.1656 0.1692 0.1904 0.1988
0.3185 0.3052 0.2944 0.2886 0.2685 0.2433 0.2433 0.2494 0.2494 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.67496857
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403679.57352243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22440177
PAW double counting = 61073.56475264 -59451.78050869
entropy T*S EENTRO = -0.00174913
eigenvalues EBANDS = -2492.20914195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90139610 eV
energy without entropy = -415.89964697 energy(sigma->0) = -415.90081306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6850
total energy-change (2. order) :-0.6405160E-03 (-0.1573093E-05)
number of electron 674.0000010 magnetization -0.0115271
augmentation part 200.1839290 magnetization -0.0010305
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.216907 electrons x Angstroem
Tr[quadrupol] -14376.469399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001376 eV
added-field ion interaction -12.202994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32163E-02 rms(broyden)= 0.32161E-02
rms(prec ) = 0.42990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
17.2930 11.2840 4.3712 2.5940 1.8810 1.8810 1.6909 1.1464 1.1464 0.9926
0.9926 1.1997 0.9734 0.9395 0.9395 0.6658 0.6458 0.6458 0.5413 0.5413
0.0857 0.3990 0.3869 0.3869 0.3505 0.1633 0.1656 0.1692 0.1904 0.1990
0.3311 0.3127 0.3050 0.2944 0.2838 0.2685 0.2493 0.2493 0.2415 0.2425
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.44794461
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403680.69078735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22595472
PAW double counting = 61073.55616036 -59451.77491587
entropy T*S EENTRO = -0.00173455
eigenvalues EBANDS = -2490.86406164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90203662 eV
energy without entropy = -415.90030207 energy(sigma->0) = -415.90145844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6885
total energy-change (2. order) :-0.1316058E-02 (-0.1427672E-05)
number of electron 674.0000010 magnetization -0.0207135
augmentation part 200.1834223 magnetization -0.0144301
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.220375 electrons x Angstroem
Tr[quadrupol] -14376.228533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001421 eV
added-field ion interaction -17.658217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25092E-02 rms(broyden)= 0.25090E-02
rms(prec ) = 0.35737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
17.2314 11.3201 5.0103 2.5729 1.9665 1.9665 1.8560 1.1626 1.1626 1.1794
1.1794 0.9817 0.9817 0.9538 0.9538 0.7204 0.6970 0.6970 0.5591 0.5411
0.5411 0.0814 0.3934 0.3934 0.3598 0.3416 0.1642 0.1656 0.1692 0.1905
0.1983 0.3209 0.3051 0.2930 0.2930 0.2292 0.2715 0.2679 0.2490 0.2490
0.2428 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.99267682
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403681.42997630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22678968
PAW double counting = 61073.53000195 -59451.74649936
entropy T*S EENTRO = -0.00175505
eigenvalues EBANDS = -2484.67399352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90335268 eV
energy without entropy = -415.90159762 energy(sigma->0) = -415.90276766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6529
total energy-change (2. order) :-0.7813987E-03 (-0.6086725E-06)
number of electron 674.0000010 magnetization -0.0251147
augmentation part 200.1831717 magnetization -0.0175400
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.222906 electrons x Angstroem
Tr[quadrupol] -14376.122953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001454 eV
added-field ion interaction -20.521259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14202E-02 rms(broyden)= 0.14198E-02
rms(prec ) = 0.17153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
17.1756 11.3851 5.1563 2.5815 2.0638 2.0638 1.9496 1.1606 1.1606 0.9764
0.9764 1.1563 1.1563 0.9440 0.9440 0.9099 0.6648 0.6648 0.5842 0.5466
0.5466 0.4921 0.0828 0.4130 0.3972 0.1692 0.1656 0.1641 0.3548 0.3417
0.1905 0.1988 0.2244 0.3192 0.3052 0.2922 0.2922 0.2704 0.2685 0.2486
0.2486 0.2428 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.12960169
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403682.14507071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22750109
PAW double counting = 61073.26123841 -59451.47612327
entropy T*S EENTRO = -0.00175011
eigenvalues EBANDS = -2481.09893430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90413408 eV
energy without entropy = -415.90238397 energy(sigma->0) = -415.90355071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5534
total energy-change (2. order) :-0.2853015E-03 (-0.2484723E-06)
number of electron 674.0000010 magnetization -0.0241810
augmentation part 200.1832641 magnetization -0.0161866
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.223890 electrons x Angstroem
Tr[quadrupol] -14376.102116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001466 eV
added-field ion interaction -21.279868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13073E-02 rms(broyden)= 0.13069E-02
rms(prec ) = 0.13532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
17.1687 11.4970 5.1834 2.5930 2.0937 2.0937 1.9996 1.1481 1.1481 1.0094
1.0094 1.1457 1.1457 1.0813 0.9438 0.9438 0.6752 0.6752 0.6555 0.5581
0.5581 0.5411 0.0817 0.4020 0.4020 0.3506 0.3506 0.1692 0.1644 0.1656
0.1905 0.1988 0.3333 0.3157 0.3054 0.2238 0.2945 0.2858 0.2686 0.2597
0.2427 0.2485 0.2485 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.37097989
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403682.43548100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22748307
PAW double counting = 61073.09540951 -59451.30987538
entropy T*S EENTRO = -0.00174440
eigenvalues EBANDS = -2480.05059419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90441938 eV
energy without entropy = -415.90267498 energy(sigma->0) = -415.90383791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4820
total energy-change (2. order) :-0.1532364E-03 (-0.1376961E-06)
number of electron 674.0000010 magnetization -0.0173278
augmentation part 200.1834188 magnetization -0.0101332
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.224427 electrons x Angstroem
Tr[quadrupol] -14376.109285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001473 eV
added-field ion interaction -21.330923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12166E-02 rms(broyden)= 0.12162E-02
rms(prec ) = 0.12650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
12.2796 7.6804 5.3979 2.2460 2.2460 1.9412 1.5965 1.5965 1.5051 0.9988
0.9988 0.9607 0.9607 0.8937 0.8937 0.6474 0.6281 0.6281 0.5843 0.5182
0.0875 0.4031 0.4031 0.3551 0.3470 0.1631 0.1658 0.1687 0.1906 0.3133
0.2266 0.2960 0.2884 0.2702 0.2702 0.2677 0.2510 0.2409 0.2453 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.31991788
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403682.61189094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22735089
PAW double counting = 61073.00991290 -59451.22436247
entropy T*S EENTRO = -0.00174395
eigenvalues EBANDS = -2479.82316003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90457261 eV
energy without entropy = -415.90282866 energy(sigma->0) = -415.90399130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6210
total energy-change (2. order) :-0.9238996E-04 (-0.3434267E-06)
number of electron 674.0000010 magnetization -0.0163102
augmentation part 200.1835566 magnetization -0.0108316
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.221876 electrons x Angstroem
Tr[quadrupol] -14376.723322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001440 eV
added-field ion interaction -9.172593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28501E-02 rms(broyden)= 0.28498E-02
rms(prec ) = 0.41261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
12.2900 7.6968 5.4059 2.2542 2.2542 1.9263 1.6142 1.6142 1.5353 0.9765
0.9765 1.0111 1.0111 0.9192 0.9192 0.6389 0.6389 0.5854 0.5854 0.5877
0.0403 0.4595 0.3857 0.3857 0.3548 0.1659 0.1687 0.1674 0.1907 0.3311
0.3129 0.2210 0.2950 0.2841 0.2641 0.2704 0.2685 0.2514 0.2399 0.2453
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.47828127
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403682.79384764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22739072
PAW double counting = 61073.01369684 -59451.22855998
entropy T*S EENTRO = -0.00173894
eigenvalues EBANDS = -2491.79929039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90466500 eV
energy without entropy = -415.90292607 energy(sigma->0) = -415.90408536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3459
total energy-change (2. order) : 0.1744065E-04 (-0.4550272E-07)
number of electron 674.0000010 magnetization -0.0163947
augmentation part 200.1835870 magnetization -0.0113351
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.220820 electrons x Angstroem
Tr[quadrupol] -14377.025367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001427 eV
added-field ion interaction -3.199378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29957E-02 rms(broyden)= 0.29956E-02
rms(prec ) = 0.43941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
12.3282 7.8824 5.5216 2.2531 2.2531 1.9417 1.5577 1.5577 1.5341 0.9838
0.9838 1.1034 1.1034 0.9262 0.9262 0.7775 0.0303 0.5686 0.5686 0.6063
0.6063 0.5654 0.4310 0.3953 0.1659 0.1687 0.1673 0.1907 0.3553 0.3332
0.3332 0.3138 0.2189 0.2955 0.2847 0.2678 0.2678 0.2392 0.2507 0.2431
0.2453 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45151012
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403682.80106349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22733138
PAW double counting = 61073.00840303 -59451.22334645
entropy T*S EENTRO = -0.00174018
eigenvalues EBANDS = -2497.76514508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90464756 eV
energy without entropy = -415.90290738 energy(sigma->0) = -415.90406750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3317
total energy-change (2. order) :-0.7744442E-05 (-0.3662564E-07)
number of electron 674.0000010 magnetization -0.0163947
augmentation part 200.1835870 magnetization -0.0113351
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.220110 electrons x Angstroem
Tr[quadrupol] -14377.192761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001417 eV
added-field ion interaction 0.094518 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74541550
Ewald energy TEWEN = 353736.24876980
-Hartree energ DENC = -403682.80162124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22733164
PAW double counting = 61073.00719536 -59451.22213030
entropy T*S EENTRO = -0.00173857
eigenvalues EBANDS = -2501.05851081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90465531 eV
energy without entropy = -415.90291674 energy(sigma->0) = -415.90407578
--------------------------------------------------------------------------------------------------------
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 -73.8153 2 -73.8049 3 -73.8088 4 -73.8180 5 -73.8150
6 -73.8176 7 -73.8135 8 -73.8173 9 -73.8228 10 -73.8042
11 -73.8152 12 -73.8028 13 -73.8195 14 -73.8139 15 -73.8199
16 -73.8101 17 -74.3271 18 -74.3406 19 -74.3239 20 -74.3283
21 -74.3257 22 -74.3369 23 -74.3215 24 -74.3448 25 -74.3299
26 -74.3273 27 -74.3322 28 -74.3260 29 -74.3387 30 -74.3347
31 -74.3338 32 -74.3386 33 -74.3474 34 -74.3268 35 -74.3540
36 -74.3319 37 -74.3242 38 -74.3183 39 -74.3282 40 -74.3294
41 -74.3288 42 -74.3252 43 -74.3315 44 -74.3262 45 -74.3139
46 -74.3279 47 -74.3537 48 -74.3191 49 -73.8231 50 -73.7971
51 -73.8435 52 -73.8109 53 -73.8707 54 -73.7839 55 -73.8252
56 -73.8152 57 -73.8111 58 -73.8091 59 -73.8108 60 -73.8105
61 -73.8209 62 -73.8533 63 -73.7954 64 -73.8156 65 -39.6125
66 -39.6741 67 -39.5998 68 -40.1119 69 -75.8269 70 -76.2138
71 -76.9216 72 -76.7542 73 -95.3010
E-fermi : -0.1629 XC(G=0): -5.1304 alpha+bet : -5.3837
Fermi energy: -0.1628594857
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2586 1.00000
2 -21.3299 1.00000
3 -20.8136 1.00000
4 -19.3709 1.00000
5 -12.1010 1.00000
6 -9.7614 1.00000
7 -9.2464 1.00000
8 -8.6242 1.00000
9 -8.3968 1.00000
10 -7.9243 1.00000
11 -7.9211 1.00000
12 -7.9195 1.00000
13 -7.9192 1.00000
14 -7.9164 1.00000
15 -7.9128 1.00000
16 -7.5221 1.00000
17 -7.2758 1.00000
18 -7.2351 1.00000
19 -6.9913 1.00000
20 -6.9897 1.00000
21 -6.9869 1.00000
22 -6.8501 1.00000
23 -6.8473 1.00000
24 -6.8467 1.00000
25 -6.8416 1.00000
26 -6.8342 1.00000
27 -6.8289 1.00000
28 -6.8266 1.00000
29 -6.8256 1.00000
30 -6.8242 1.00000
31 -6.6849 1.00000
32 -6.3878 1.00000
33 -6.3854 1.00000
34 -6.3842 1.00000
35 -6.2836 1.00000
36 -6.1052 1.00000
37 -6.0863 1.00000
38 -6.0848 1.00000
39 -6.0806 1.00000
40 -6.0801 1.00000
41 -6.0778 1.00000
42 -6.0762 1.00000
43 -6.0738 1.00000
44 -6.0726 1.00000
45 -6.0716 1.00000
46 -6.0690 1.00000
47 -6.0675 1.00000
48 -6.0650 1.00000
49 -6.0631 1.00000
50 -6.0590 1.00000
51 -5.9824 1.00000
52 -5.9771 1.00000
53 -5.9748 1.00000
54 -5.9197 1.00000
55 -5.9171 1.00000
56 -5.9150 1.00000
57 -5.9128 1.00000
58 -5.9116 1.00000
59 -5.9085 1.00000
60 -5.7582 1.00000
61 -5.7247 1.00000
62 -5.7218 1.00000
63 -5.7192 1.00000
64 -5.7165 1.00000
65 -5.7117 1.00000
66 -5.5999 1.00000
67 -5.5973 1.00000
68 -5.5935 1.00000
69 -5.5921 1.00000
70 -5.5895 1.00000
71 -5.5881 1.00000
72 -5.3123 1.00000
73 -5.2485 1.00000
74 -5.2463 1.00000
75 -5.2445 1.00000
76 -5.2433 1.00000
77 -5.2422 1.00000
78 -5.2195 1.00000
79 -5.1554 1.00000
80 -5.1495 1.00000
81 -5.1125 1.00000
82 -5.0997 1.00000
83 -5.0935 1.00000
84 -5.0834 1.00000
85 -5.0806 1.00000
86 -5.0791 1.00000
87 -5.0633 1.00000
88 -5.0452 1.00000
89 -5.0426 1.00000
90 -5.0399 1.00000
91 -5.0387 1.00000
92 -5.0379 1.00000
93 -5.0141 1.00000
94 -4.6832 1.00000
95 -4.6463 1.00000
96 -4.6421 1.00000
97 -4.6300 1.00000
98 -4.6286 1.00000
99 -4.6244 1.00000
100 -4.5981 1.00000
101 -4.5832 1.00000
102 -4.5793 1.00000
103 -4.5777 1.00000
104 -4.5736 1.00000
105 -4.5714 1.00000
106 -4.5704 1.00000
107 -4.5680 1.00000
108 -4.5677 1.00000
109 -4.5654 1.00000
110 -4.5610 1.00000
111 -4.5464 1.00000
112 -4.5139 1.00000
113 -4.4470 1.00000
114 -4.4406 1.00000
115 -4.4383 1.00000
116 -4.4372 1.00000
117 -4.4338 1.00000
118 -4.4285 1.00000
119 -4.1771 1.00000
120 -4.1569 1.00000
121 -4.1542 1.00000
122 -4.1515 1.00000
123 -4.1438 1.00000
124 -4.1403 1.00000
125 -4.1361 1.00000
126 -4.1324 1.00000
127 -4.1282 1.00000
128 -4.0671 1.00000
129 -4.0657 1.00000
130 -4.0579 1.00000
131 -4.0225 1.00000
132 -4.0031 1.00000
133 -3.9978 1.00000
134 -3.9906 1.00000
135 -3.9896 1.00000
136 -3.9816 1.00000
137 -3.9811 1.00000
138 -3.8838 1.00000
139 -3.8482 1.00000
140 -3.8464 1.00000
141 -3.8457 1.00000
142 -3.8409 1.00000
143 -3.8343 1.00000
144 -3.8326 1.00000
145 -3.8259 1.00000
146 -3.8258 1.00000
147 -3.7717 1.00000
148 -3.7144 1.00000
149 -3.7125 1.00000
150 -3.6395 1.00000
151 -3.6177 1.00000
152 -3.6137 1.00000
153 -3.6093 1.00000
154 -3.6060 1.00000
155 -3.6043 1.00000
156 -3.5771 1.00000
157 -3.5206 1.00000
158 -3.5128 1.00000
159 -3.5100 1.00000
160 -3.3751 1.00000
161 -3.3612 1.00000
162 -3.3591 1.00000
163 -3.3554 1.00000
164 -3.3514 1.00000
165 -3.3494 1.00000
166 -3.3187 1.00000
167 -3.2651 1.00000
168 -3.2528 1.00000
169 -3.2520 1.00000
170 -3.2428 1.00000
171 -3.2379 1.00000
172 -3.2370 1.00000
173 -3.2268 1.00000
174 -3.1950 1.00000
175 -3.1876 1.00000
176 -3.1822 1.00000
177 -3.1735 1.00000
178 -3.1680 1.00000
179 -3.1660 1.00000
180 -3.1613 1.00000
181 -3.1601 1.00000
182 -3.1583 1.00000
183 -3.1545 1.00000
184 -3.1513 1.00000
185 -3.1498 1.00000
186 -3.1493 1.00000
187 -3.1454 1.00000
188 -3.1443 1.00000
189 -3.1390 1.00000
190 -3.1385 1.00000
191 -3.1320 1.00000
192 -3.1308 1.00000
193 -3.1275 1.00000
194 -3.0844 1.00000
195 -3.0421 1.00000
196 -3.0244 1.00000
197 -3.0206 1.00000
198 -3.0157 1.00000
199 -3.0152 1.00000
200 -3.0107 1.00000
201 -2.9933 1.00000
202 -2.9663 1.00000
203 -2.9592 1.00000
204 -2.9510 1.00000
205 -2.9461 1.00000
206 -2.9414 1.00000
207 -2.9021 1.00000
208 -2.8757 1.00000
209 -2.8710 1.00000
210 -2.8576 1.00000
211 -2.8510 1.00000
212 -2.8410 1.00000
213 -2.8321 1.00000
214 -2.8296 1.00000
215 -2.8195 1.00000
216 -2.7235 1.00000
217 -2.5572 1.00000
218 -2.4583 1.00000
219 -2.4561 1.00000
220 -2.4492 1.00000
221 -2.4467 1.00000
222 -2.4429 1.00000
223 -2.4409 1.00000
224 -2.4026 1.00000
225 -2.3942 1.00000
226 -2.3912 1.00000
227 -2.3861 1.00000
228 -2.3851 1.00000
229 -2.3812 1.00000
230 -2.3336 1.00000
231 -2.3283 1.00000
232 -2.3197 1.00000
233 -2.3092 1.00000
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spin component 2
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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
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) -37.70966
E6 (eV) : -19.9391
E8 (eV) : -17.7706
% 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 389288.05173388595.47079************ -418.24059 -173.02419 -1.30363
Hartree399561.69959399053.30116************ -286.09528 -155.24755 31.64722
E(xc) -2990.37327 -2990.91012 -3009.00150 -0.55539 -0.21017 -0.17039
Local ************************806920.02464 686.72268 325.71819 -37.37622
n-local 308.14653 302.49042 240.60637 0.72124 2.25536 1.34912
augment 3335.66173 3337.95883 3449.84976 0.55488 -0.86715 -0.33755
Kinetic 9856.55286 9873.29137 10148.79644 17.64991 0.69288 6.24364
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68358 -39.61452 -26.73430 0.02407 0.01553 -0.01715
-------------------------------------------------------------------------------------
Total -67.74182 -65.66525 -3.29903 0.78153 -0.66709 0.03505
in kB -35.09413 -34.01834 -1.70908 0.40488 -0.34559 0.01816
external pressure = -23.61 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
-----------------------------------------------------------------------------------------------
-.580E+00 0.256E+00 0.287E+04 0.567E+00 -.225E+00 -.287E+04 0.135E-01 -.367E-01 -.102E+01 0.122E-02 0.207E-02 0.736E-01
0.417E+00 -.766E+00 0.287E+04 -.404E+00 0.760E+00 -.287E+04 -.111E-01 0.312E-02 -.992E+00 0.370E-03 0.632E-03 0.742E-01
0.581E-01 -.598E+00 0.287E+04 -.347E-01 0.611E+00 -.287E+04 -.256E-01 -.164E-01 -.103E+01 0.152E-02 0.277E-02 0.724E-01
0.106E+01 -.184E+01 0.287E+04 -.106E+01 0.184E+01 -.287E+04 -.659E-02 -.183E-02 -.103E+01 0.678E-03 0.154E-02 0.750E-01
0.823E+00 0.163E+01 0.287E+04 -.833E+00 -.161E+01 -.287E+04 0.137E-01 -.266E-01 -.104E+01 0.136E-02 -.187E-05 0.747E-01
0.516E+00 0.112E+01 0.287E+04 -.506E+00 -.110E+01 -.287E+04 -.903E-02 -.161E-01 -.108E+01 0.126E-02 -.160E-02 0.757E-01
-.745E+00 0.228E+01 0.287E+04 0.748E+00 -.224E+01 -.287E+04 -.505E-02 -.356E-01 -.105E+01 0.162E-02 0.204E-03 0.731E-01
0.147E+01 0.554E+00 0.287E+04 -.146E+01 -.550E+00 -.287E+04 -.680E-02 -.145E-03 -.104E+01 0.654E-04 -.969E-03 0.753E-01
-.240E+00 -.203E+01 0.287E+04 0.239E+00 0.203E+01 -.287E+04 0.666E-02 -.443E-02 -.102E+01 -.136E-02 -.152E-03 0.758E-01
-.543E-02 -.106E+01 0.288E+04 -.203E-01 0.108E+01 -.287E+04 0.309E-01 -.225E-01 -.102E+01 -.106E-02 0.162E-02 0.742E-01
-.139E+01 -.905E+00 0.287E+04 0.137E+01 0.899E+00 -.287E+04 0.232E-01 0.581E-02 -.992E+00 0.306E-03 -.856E-03 0.750E-01
0.391E+00 -.159E+01 0.288E+04 -.391E+00 0.161E+01 -.288E+04 0.419E-02 -.217E-01 -.102E+01 -.168E-02 0.244E-02 0.731E-01
-.145E+01 0.107E+01 0.287E+04 0.145E+01 -.107E+01 -.287E+04 0.354E-02 0.950E-02 -.106E+01 0.272E-03 -.340E-02 0.747E-01
-.822E+00 0.144E+01 0.288E+04 0.830E+00 -.142E+01 -.287E+04 -.834E-02 -.191E-01 -.104E+01 -.165E-03 -.596E-03 0.724E-01
-.559E+00 0.898E+00 0.287E+04 0.560E+00 -.905E+00 -.287E+04 0.180E-02 0.807E-02 -.989E+00 -.161E-02 -.291E-02 0.754E-01
0.853E+00 0.830E+00 0.288E+04 -.853E+00 -.810E+00 -.288E+04 0.509E-02 -.168E-01 -.103E+01 -.281E-02 -.856E-03 0.743E-01
0.439E+00 -.201E+01 0.106E+04 -.447E+00 0.203E+01 -.106E+04 0.882E-02 -.162E-01 -.374E+00 0.155E-02 0.126E-02 0.258E+00
-.192E+01 0.504E+00 0.107E+04 0.192E+01 -.476E+00 -.107E+04 -.449E-02 -.283E-01 -.427E+00 0.414E-02 -.856E-03 0.259E+00
-.255E+01 -.260E+01 0.107E+04 0.255E+01 0.263E+01 -.107E+04 -.483E-02 -.372E-01 -.372E+00 0.230E-02 0.399E-02 0.256E+00
0.393E+01 0.819E+00 0.107E+04 -.392E+01 -.782E+00 -.107E+04 -.456E-02 -.375E-01 -.329E+00 -.537E-03 -.115E-02 0.261E+00
-.277E+00 0.142E+01 0.106E+04 0.277E+00 -.143E+01 -.106E+04 0.206E-02 0.128E-01 -.386E+00 -.513E-03 0.313E-03 0.260E+00
0.306E+01 0.405E+01 0.106E+04 -.301E+01 -.405E+01 -.106E+04 -.534E-01 0.118E-02 -.408E+00 -.277E-02 -.169E-02 0.262E+00
0.598E+00 -.150E+01 0.107E+04 -.574E+00 0.152E+01 -.107E+04 -.303E-01 -.219E-01 -.350E+00 0.758E-03 0.304E-02 0.259E+00
0.138E+01 0.230E+01 0.106E+04 -.132E+01 -.230E+01 -.106E+04 -.723E-01 -.193E-02 -.440E+00 0.235E-02 -.654E-03 0.262E+00
-.351E+01 0.465E+00 0.108E+04 0.348E+01 -.422E+00 -.108E+04 0.182E-01 -.433E-01 -.390E+00 0.151E-02 -.700E-03 0.256E+00
-.642E+00 -.558E+01 0.107E+04 0.646E+00 0.558E+01 -.107E+04 0.176E-02 -.550E-02 -.339E+00 -.138E-02 0.475E-02 0.256E+00
0.143E+01 0.725E+00 0.108E+04 -.143E+01 -.729E+00 -.108E+04 0.404E-02 0.799E-02 -.327E+00 -.509E-02 -.120E-02 0.259E+00
0.260E+01 -.517E+01 0.107E+04 -.260E+01 0.516E+01 -.107E+04 0.921E-02 0.879E-02 -.355E+00 -.247E-02 0.182E-02 0.260E+00
-.291E+01 0.362E+01 0.106E+04 0.290E+01 -.362E+01 -.106E+04 0.101E-01 0.892E-02 -.396E+00 0.231E-02 -.330E-02 0.260E+00
-.259E+00 0.557E+00 0.106E+04 0.237E+00 -.575E+00 -.106E+04 0.252E-01 0.192E-01 -.421E+00 0.319E-07 -.168E-02 0.260E+00
-.105E+01 0.532E+01 0.107E+04 0.101E+01 -.532E+01 -.107E+04 0.479E-01 0.792E-02 -.417E+00 -.192E-02 -.437E-02 0.261E+00
0.314E-01 -.282E+01 0.105E+04 -.282E-01 0.273E+01 -.105E+04 -.137E-02 0.928E-01 -.505E+00 -.241E-03 0.601E-03 0.261E+00
0.916E+01 0.175E+02 -.745E+03 -.911E+01 -.175E+02 0.745E+03 -.329E-01 0.349E-02 0.286E+00 -.667E-02 -.364E-02 0.272E+00
0.151E+02 -.544E+01 -.733E+03 -.151E+02 0.544E+01 0.733E+03 0.154E-01 0.994E-02 0.381E+00 -.476E-02 -.218E-02 0.273E+00
0.101E+02 0.961E+01 -.767E+03 -.102E+02 -.960E+01 0.766E+03 0.246E-01 -.599E-02 0.375E+00 0.663E-03 -.508E-03 0.271E+00
0.261E+01 -.366E+01 -.765E+03 -.265E+01 0.363E+01 0.764E+03 0.309E-01 0.335E-01 0.414E+00 0.493E-02 -.280E-02 0.270E+00
0.247E+01 0.140E+02 -.779E+03 -.245E+01 -.141E+02 0.778E+03 -.141E-01 0.132E-01 0.375E+00 -.165E-02 -.923E-03 0.268E+00
-.392E+01 -.557E+01 -.781E+03 0.391E+01 0.556E+01 0.781E+03 0.109E-01 0.837E-02 0.399E+00 0.323E-02 0.364E-02 0.267E+00
0.284E+01 0.638E+01 -.782E+03 -.284E+01 -.641E+01 0.781E+03 0.204E-02 0.195E-01 0.389E+00 -.607E-03 0.445E-02 0.268E+00
0.703E+01 -.622E+01 -.773E+03 -.702E+01 0.629E+01 0.773E+03 -.163E-01 -.651E-01 0.403E+00 0.739E-03 -.336E-03 0.268E+00
-.159E+02 -.763E+01 -.746E+03 0.159E+02 0.761E+01 0.746E+03 -.194E-01 0.203E-01 0.415E+00 0.587E-02 -.121E-02 0.268E+00
-.860E+01 0.143E+02 -.742E+03 0.868E+01 -.143E+02 0.741E+03 -.970E-01 0.175E-01 0.438E+00 0.396E-03 -.595E-02 0.270E+00
-.240E+01 -.865E+01 -.719E+03 0.240E+01 0.866E+01 0.718E+03 0.977E-02 -.178E-01 0.318E+00 -.598E-02 -.564E-03 0.271E+00
-.970E+01 0.552E+01 -.771E+03 0.969E+01 -.559E+01 0.770E+03 -.554E-02 0.886E-01 0.420E+00 0.570E-02 -.282E-02 0.269E+00
-.669E+01 -.156E+02 -.756E+03 0.669E+01 0.156E+02 0.755E+03 0.603E-02 -.915E-01 0.454E+00 0.584E-04 0.746E-02 0.267E+00
-.172E+01 -.155E+01 -.786E+03 0.170E+01 0.155E+01 0.786E+03 0.167E-01 -.389E-02 0.375E+00 0.103E-02 0.391E-02 0.268E+00
0.378E+01 -.193E+02 -.772E+03 -.378E+01 0.192E+02 0.772E+03 0.341E-02 0.793E-01 0.230E+00 -.404E-02 0.292E-02 0.268E+00
-.346E+01 0.623E+01 -.783E+03 0.347E+01 -.622E+01 0.782E+03 -.177E-01 -.368E-02 0.378E+00 0.123E-02 -.124E-02 0.267E+00
0.121E+02 0.603E+02 -.242E+04 -.120E+02 -.608E+02 0.242E+04 -.431E-01 0.526E+00 0.153E+01 -.653E-02 -.423E-02 0.918E-01
0.265E+02 0.601E+02 -.260E+04 -.265E+02 -.603E+02 0.260E+04 -.770E-02 0.169E+00 0.961E+00 -.285E-02 0.213E-02 0.857E-01
0.694E+02 0.564E+02 -.250E+04 -.699E+02 -.572E+02 0.250E+04 0.507E+00 0.836E+00 0.223E+01 -.266E-02 -.117E-02 0.892E-01
-.109E+02 0.674E+02 -.258E+04 0.109E+02 -.675E+02 0.258E+04 -.252E-01 0.496E-01 0.864E+00 -.113E-02 -.190E-02 0.861E-01
0.239E+02 -.833E+02 -.246E+04 -.235E+02 0.842E+02 0.245E+04 -.324E+00 -.830E+00 0.226E+01 -.697E-02 -.123E-02 0.905E-01
0.117E+02 -.241E+02 -.262E+04 -.118E+02 0.242E+02 0.262E+04 0.613E-01 -.780E-01 0.875E+00 -.507E-03 -.136E-02 0.857E-01
0.523E+02 -.277E+02 -.257E+04 -.526E+02 0.279E+02 0.257E+04 0.378E+00 -.238E+00 0.119E+01 0.214E-02 -.301E-02 0.902E-01
0.879E+01 0.767E+01 -.264E+04 -.882E+01 -.763E+01 0.264E+04 0.181E-01 -.243E-01 0.958E+00 0.119E-02 0.810E-03 0.863E-01
0.118E+02 0.176E+02 -.264E+04 -.119E+02 -.177E+02 0.264E+04 0.471E-01 0.116E+00 0.956E+00 0.143E-02 0.464E-02 0.847E-01
-.140E+01 0.120E+02 -.261E+04 0.128E+01 -.120E+02 0.261E+04 0.101E+00 0.201E-01 0.976E+00 0.528E-02 -.165E-02 0.857E-01
-.280E+02 0.192E+02 -.263E+04 0.280E+02 -.192E+02 0.263E+04 0.171E-01 0.355E-01 0.927E+00 0.257E-02 0.577E-03 0.848E-01
-.795E+02 0.224E+02 -.252E+04 0.796E+02 -.226E+02 0.252E+04 -.152E+00 0.129E+00 0.665E+00 0.397E-02 -.409E-02 0.884E-01
-.133E+02 -.229E+02 -.263E+04 0.133E+02 0.230E+02 0.263E+04 -.367E-01 -.556E-01 0.947E+00 0.173E-02 0.590E-02 0.875E-01
-.467E+02 -.850E+02 -.247E+04 0.471E+02 0.851E+02 0.247E+04 -.362E+00 -.362E-01 0.383E+00 -.981E-03 0.132E-02 0.943E-01
-.672E+01 -.524E+02 -.262E+04 0.679E+01 0.525E+02 0.262E+04 -.612E-01 -.152E+00 0.947E+00 -.238E-02 0.399E-02 0.869E-01
-.360E+02 -.291E+02 -.261E+04 0.360E+02 0.291E+02 0.261E+04 -.495E-01 -.437E-01 0.930E+00 0.599E-02 -.553E-03 0.884E-01
-.141E+02 0.217E+02 -.222E+03 0.130E+02 -.206E+02 0.217E+03 0.128E+01 -.182E+01 0.559E+01 -.120E-03 -.386E-06 -.709E-02
-.565E+02 -.402E+02 -.251E+03 0.620E+02 0.435E+02 0.244E+03 -.419E+01 -.247E+01 0.587E+01 0.250E-04 0.109E-03 -.596E-02
-.329E+02 0.327E+02 -.316E+03 0.405E+02 -.363E+02 0.319E+03 -.711E+01 0.355E+01 -.294E+01 -.947E-03 0.275E-03 -.738E-02
0.209E+02 -.934E+02 -.332E+03 -.212E+02 0.102E+03 0.335E+03 0.182E+00 -.805E+01 -.282E+01 -.140E-03 -.757E-03 -.757E-02
-.362E+02 -.130E+03 -.170E+04 0.954E+01 0.125E+03 0.171E+04 0.252E+02 0.466E+01 -.107E+02 -.137E-02 -.115E-02 -.398E-01
0.174E+03 -.228E+01 -.181E+04 -.206E+03 -.200E+02 0.179E+04 0.316E+02 0.222E+02 0.221E+02 -.736E-03 0.251E-03 -.443E-01
-.200E+03 0.251E+03 -.166E+04 0.225E+03 -.282E+03 0.168E+04 -.259E+02 0.314E+02 -.101E+02 -.186E-02 0.187E-02 -.430E-01
0.255E+03 0.470E+01 -.166E+04 -.303E+03 -.199E+01 0.166E+04 0.488E+02 -.382E+01 -.414E+01 0.122E-02 0.166E-03 -.459E-01
-.172E+03 -.810E+02 -.174E+04 0.174E+03 0.905E+02 0.175E+04 -.223E+01 -.835E+01 -.149E+02 -.193E-02 -.634E-04 -.442E-01
-----------------------------------------------------------------------------------------------
-.677E+02 -.376E+02 0.345E+00 -.142E-12 0.284E-12 0.387E-11 0.677E+02 0.376E+02 -.111E+02 -.543E-02 0.116E-02 0.108E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00172 6.36615 0.02001 0.001525 -0.003413 -0.003984
9.61862 8.76673 0.01583 0.001831 -0.002214 0.004033
8.23236 6.36701 0.01980 -0.000539 -0.000657 -0.015081
6.84437 8.76715 0.02655 0.000785 -0.002204 -0.006540
12.38676 3.96465 0.02110 0.004525 -0.001355 -0.001864
11.00373 1.56245 0.03057 0.002277 -0.000892 0.000185
9.61782 3.96460 0.02283 -0.000359 -0.001645 -0.011491
2.68869 1.56538 0.02087 -0.000525 0.002509 -0.003937
15.15980 8.76650 0.03121 0.004286 -0.002119 -0.000446
13.77175 6.36760 0.01668 0.004084 -0.002613 -0.003050
12.38703 8.76605 0.02280 0.003373 -0.000698 0.004686
5.45873 6.36661 0.01646 0.003361 -0.002850 -0.006882
8.23077 1.56243 0.02665 0.001824 0.001740 -0.002594
6.84662 3.96363 0.02053 -0.000983 0.000931 -0.005762
5.45984 1.56321 0.02567 0.001083 -0.002542 -0.007575
4.07319 3.96399 0.01661 0.002001 0.001771 -0.011080
12.38754 7.16127 2.31761 0.002791 -0.001862 -0.006808
11.00344 4.75776 2.31773 -0.000885 -0.001507 -0.012620
9.61826 7.16452 2.31437 -0.002717 -0.003627 -0.006403
13.77367 4.76036 2.30775 0.003645 -0.001190 -0.001460
11.00330 9.56076 2.32346 0.001604 0.002629 -0.003197
4.07720 2.36126 2.31938 -0.005790 -0.000675 -0.017617
8.23495 9.56597 2.31445 -0.004901 -0.001996 -0.004771
12.39319 2.35746 2.32201 -0.002493 0.006162 0.004217
8.23233 4.76026 2.31202 -0.004502 -0.000309 -0.003367
6.84356 7.16152 2.31361 0.004933 -0.003471 0.000481
5.45873 4.75891 2.30711 0.001989 0.003007 -0.012491
15.16006 7.15912 2.31691 0.002230 0.001423 -0.004430
9.61920 2.35535 2.32145 -0.002208 0.006207 -0.000353
13.77306 9.56065 2.32653 0.003742 -0.000698 -0.003171
6.84554 2.35885 2.32182 0.002214 0.002715 -0.008740
16.54711 9.55499 2.33471 0.001674 0.000559 -0.004301
5.46101 3.15278 4.57318 0.006228 0.002254 -0.011381
4.06908 5.55278 4.55359 0.002583 0.005628 0.007409
2.68405 3.15241 4.57375 -0.005045 0.002290 0.000106
12.38390 5.55072 4.56870 0.000924 0.001147 -0.009335
6.84604 0.75615 4.58668 0.003321 0.004492 -0.004643
11.00198 7.95686 4.58082 0.003120 0.001345 -0.010255
4.07296 0.75857 4.58182 -0.001585 -0.006120 -0.006818
13.77376 7.96172 4.57682 -0.000297 -0.001292 -0.002398
9.62158 5.55344 4.56623 -0.016953 0.004530 0.016805
8.24079 3.15108 4.57069 -0.014840 0.007099 0.002026
6.84592 5.55591 4.55644 -0.001219 -0.004990 0.016027
11.00528 3.14595 4.57914 -0.009332 0.013968 0.001601
8.23082 7.97050 4.56305 0.003615 -0.030707 0.022744
1.30034 0.75478 4.58638 -0.002086 -0.000711 -0.011901
5.45921 7.95077 4.59079 0.000577 -0.005518 0.000120
9.61868 0.75212 4.59061 -0.002997 0.004577 -0.004614
6.84883 3.93772 6.84358 -0.008966 0.003264 0.002913
5.45537 1.54369 6.88517 0.012185 0.010570 -0.020941
4.05176 3.93962 6.84145 0.022888 -0.009226 -0.021921
8.23094 1.54769 6.88918 -0.000477 0.001687 -0.025316
5.45455 6.34759 6.85040 -0.002043 -0.005451 -0.014555
15.15374 8.75386 6.89215 0.000365 0.001118 -0.014521
13.75390 6.35904 6.84167 -0.002553 -0.002254 -0.006812
12.38444 8.75482 6.88645 -0.001969 0.010967 -0.016396
2.67957 1.54498 6.88527 0.003829 0.000635 -0.021698
12.37831 3.94946 6.87749 -0.008901 0.002848 -0.017426
10.99875 1.54847 6.89267 -0.009069 0.010267 -0.023634
9.62247 3.94721 6.87566 0.001277 0.004767 -0.053178
9.61647 8.75733 6.88029 -0.009505 -0.017374 -0.022600
8.24345 6.36749 6.83254 -0.006041 0.039005 -0.086269
6.84668 8.75710 6.88483 0.000069 -0.018875 -0.024537
11.00237 6.35466 6.87794 -0.023415 -0.013065 -0.019159
8.34975 3.64763 9.68554 0.156815 -0.700362 0.537717
8.20915 5.41600 8.78689 1.320066 0.790370 -0.313381
5.53899 4.87603 9.57380 0.550789 -0.103426 0.182697
4.71780 6.17158 9.55729 -0.103963 0.429752 0.217305
7.65443 5.09186 9.52082 -1.436513 -0.290655 1.215232
4.71724 5.26294 9.22836 -0.491834 -0.083555 -0.276141
8.60420 3.30094 10.64222 -0.928117 -0.149272 0.274950
6.32677 4.54127 11.47256 0.825487 -1.118643 0.444347
7.79077 4.48967 11.39970 0.143708 1.217798 -1.745757
-----------------------------------------------------------------------------------
total drift: -0.000289 -0.000184 0.011369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.6143162340 eV
energy without entropy= -453.6125776628 energy(sigma->0) = -453.61373671
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 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 0.214 7.202 7.792
10 0.374 0.213 7.204 7.792
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 7.836
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.198 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 7.837
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 7.837
32 0.365 0.273 7.197 7.835
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.197 7.834
38 0.365 0.272 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 7.198 7.838
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 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.371 0.214 7.213 7.799
50 0.375 0.213 7.204 7.792
51 0.367 0.212 7.209 7.788
52 0.375 0.215 7.202 7.792
53 0.363 0.215 7.207 7.785
54 0.374 0.213 7.205 7.792
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.791
57 0.375 0.214 7.202 7.791
58 0.375 0.214 7.203 7.792
59 0.375 0.214 7.201 7.790
60 0.376 0.216 7.208 7.800
61 0.376 0.215 7.201 7.792
62 0.381 0.224 7.215 7.820
63 0.374 0.213 7.204 7.791
64 0.375 0.215 7.202 7.793
65 1.067 0.686 0.350 2.103
66 1.182 0.724 0.355 2.261
67 1.169 0.667 0.361 2.198
68 1.190 0.644 0.361 2.194
69 0.152 0.629 0.000 0.781
70 0.147 0.641 0.000 0.788
71 0.152 0.628 0.000 0.780
72 0.155 0.622 0.000 0.777
73 0.533 0.664 0.083 1.280
--------------------------------------------------
tot 29.43 21.51 462.36 513.30
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 -0.01 -0.01
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): 5394.667
User time (sec): 4375.025
System time (sec): 1019.642
Elapsed time (sec): 5405.855
Maximum memory used (kb): 215024.
Average memory used (kb): N/A
Minor page faults: 562448
Major page faults: 8
Voluntary context switches: 3562