iterations/neb1_max2_image04_iter17_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 04:51:05
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 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 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 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 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 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 2.81
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 23 2.77 39 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 19 2.77 39 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 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 31 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 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 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 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 28 2.77 47 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 49 2.77 43 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 36 2.77 47 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 44 2.76 22 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 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 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 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.328 0.158- 46 2.76 42 2.76 24 2.76 29 2.76 35 2.76 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 44 2.76 32 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 40 2.77 34 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 47 2.77 37 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 66 2.75 52 2.76 50 2.77 33 2.77 60 2.77 42 2.78 53 2.78 51 2.80
43 2.80 62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 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 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 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 63 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 66 2.76 59 2.77 64 2.77 52 2.77 49 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 2.15 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 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.564 0.378 0.331- 71 1.12 66 1.98 73 2.09
66 0.458 0.562 0.301- 69 1.03 65 1.98 62 2.15 49 2.75 60 2.76
67 0.247 0.507 0.330- 70 1.00 68 1.56
68 0.104 0.644 0.329- 70 0.98 67 1.56
69 0.426 0.532 0.330- 66 1.03
70 0.151 0.548 0.317- 68 0.98 67 1.00
71 0.608 0.343 0.366- 65 1.12
72 0.330 0.475 0.394-
73 0.468 0.468 0.394- 65 2.09
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)
0.660782910 0.663042470 0.000694180
0.411017960 0.913062090 0.000542210
0.410962620 0.663129010 0.000704980
0.160783280 0.913102230 0.000928910
0.910758520 0.412922370 0.000730620
0.911121810 0.162727910 0.001055190
0.661030500 0.412919470 0.000802360
0.160997250 0.163012740 0.000716260
0.910830800 0.913036560 0.001082840
0.910552460 0.663193570 0.000580790
0.660759500 0.912986970 0.000782050
0.160800730 0.663096730 0.000582710
0.661016750 0.162723370 0.000922700
0.411138250 0.412810410 0.000716720
0.411043540 0.162809940 0.000886900
0.160949980 0.412847040 0.000581810
0.744372900 0.745850390 0.079778320
0.744703010 0.495516450 0.079795000
0.494443910 0.746178800 0.079670160
0.994415020 0.495781020 0.079427350
0.494580440 0.995745790 0.079973810
0.244782970 0.245917810 0.079842260
0.244624500 0.996271310 0.079675920
0.995047770 0.245495980 0.079919810
0.494640470 0.495768930 0.079595990
0.244315680 0.745859410 0.079648520
0.244547420 0.495613720 0.079417440
0.994559680 0.745622610 0.079758650
0.744968760 0.245289020 0.079913530
0.744396160 0.995732920 0.080087860
0.494606090 0.245667490 0.079926410
0.994908240 0.995138670 0.080371950
0.328411410 0.328335460 0.157431620
0.077839990 0.578283300 0.156737090
0.077887720 0.328283540 0.157411460
0.827921260 0.578088570 0.157266480
0.578112760 0.078724630 0.157885240
0.577981570 0.828686330 0.157689010
0.327852650 0.079002730 0.157717980
0.827729200 0.829217910 0.157543200
0.578662040 0.578364740 0.157181270
0.579246330 0.328139120 0.157325430
0.328134820 0.578642450 0.156832230
0.828854800 0.327583770 0.157624980
0.327280600 0.830174180 0.157062600
0.077966870 0.078590580 0.157883750
0.078359940 0.828057400 0.158041620
0.828427920 0.078297430 0.158024250
0.412703030 0.410039540 0.235546560
0.411659260 0.160684470 0.237004370
0.160212280 0.410251500 0.235476310
0.661835680 0.161116010 0.237142210
0.161438030 0.661088760 0.235820240
0.910951470 0.911683920 0.237248780
0.909421030 0.662248340 0.235494470
0.661135900 0.911767630 0.237049190
0.161213780 0.160883740 0.237005570
0.910832100 0.411302870 0.236742280
0.911447400 0.161217430 0.237276710
0.662439050 0.411087950 0.236685340
0.411335200 0.912079210 0.236850410
0.411941290 0.663306930 0.235108620
0.161498290 0.912057270 0.237017300
0.661447740 0.661834170 0.236776210
0.564053840 0.378223590 0.331216520
0.458282590 0.562457630 0.301033840
0.247071840 0.506529220 0.329784050
0.103617550 0.644110870 0.329128970
0.425807410 0.532296510 0.329876280
0.150747830 0.548306300 0.317267980
0.607708910 0.343346950 0.366476400
0.330431830 0.475331110 0.394041690
0.467801060 0.467722190 0.393938680
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)
0.66078291 0.66304247 0.00069418
0.41101796 0.91306209 0.00054221
0.41096262 0.66312901 0.00070498
0.16078328 0.91310223 0.00092891
0.91075852 0.41292237 0.00073062
0.91112181 0.16272791 0.00105519
0.66103050 0.41291947 0.00080236
0.16099725 0.16301274 0.00071626
0.91083080 0.91303656 0.00108284
0.91055246 0.66319357 0.00058079
0.66075950 0.91298697 0.00078205
0.16080073 0.66309673 0.00058271
0.66101675 0.16272337 0.00092270
0.41113825 0.41281041 0.00071672
0.41104354 0.16280994 0.00088690
0.16094998 0.41284704 0.00058181
0.74437290 0.74585039 0.07977832
0.74470301 0.49551645 0.07979500
0.49444391 0.74617880 0.07967016
0.99441502 0.49578102 0.07942735
0.49458044 0.99574579 0.07997381
0.24478297 0.24591781 0.07984226
0.24462450 0.99627131 0.07967592
0.99504777 0.24549598 0.07991981
0.49464047 0.49576893 0.07959599
0.24431568 0.74585941 0.07964852
0.24454742 0.49561372 0.07941744
0.99455968 0.74562261 0.07975865
0.74496876 0.24528902 0.07991353
0.74439616 0.99573292 0.08008786
0.49460609 0.24566749 0.07992641
0.99490824 0.99513867 0.08037195
0.32841141 0.32833546 0.15743162
0.07783999 0.57828330 0.15673709
0.07788772 0.32828354 0.15741146
0.82792126 0.57808857 0.15726648
0.57811276 0.07872463 0.15788524
0.57798157 0.82868633 0.15768901
0.32785265 0.07900273 0.15771798
0.82772920 0.82921791 0.15754320
0.57866204 0.57836474 0.15718127
0.57924633 0.32813912 0.15732543
0.32813482 0.57864245 0.15683223
0.82885480 0.32758377 0.15762498
0.32728060 0.83017418 0.15706260
0.07796687 0.07859058 0.15788375
0.07835994 0.82805740 0.15804162
0.82842792 0.07829743 0.15802425
0.41270303 0.41003954 0.23554656
0.41165926 0.16068447 0.23700437
0.16021228 0.41025150 0.23547631
0.66183568 0.16111601 0.23714221
0.16143803 0.66108876 0.23582024
0.91095147 0.91168392 0.23724878
0.90942103 0.66224834 0.23549447
0.66113590 0.91176763 0.23704919
0.16121378 0.16088374 0.23700557
0.91083210 0.41130287 0.23674228
0.91144740 0.16121743 0.23727671
0.66243905 0.41108795 0.23668534
0.41133520 0.91207921 0.23685041
0.41194129 0.66330693 0.23510862
0.16149829 0.91205727 0.23701730
0.66144774 0.66183417 0.23677621
0.56405384 0.37822359 0.33121652
0.45828259 0.56245763 0.30103384
0.24707184 0.50652922 0.32978405
0.10361755 0.64411087 0.32912897
0.42580741 0.53229651 0.32987628
0.15074783 0.54830630 0.31726798
0.60770891 0.34334695 0.36647640
0.33043183 0.47533111 0.39404169
0.46780106 0.46772219 0.39393868
position of ions in cartesian coordinates (Angst):
11.00157550 6.36622636 0.02016760
9.61842778 8.76679882 0.01575251
8.23232293 6.36705727 0.02048137
6.84432370 8.76718423 0.02698708
12.38650178 3.96468913 0.02122627
11.00358929 1.56243794 0.03065581
9.61777639 3.96466129 0.02331049
2.68861306 1.56517274 0.02080908
15.15966069 8.76655369 0.03145911
13.77158287 6.36767715 0.01687335
12.38687057 8.76607755 0.02272044
5.45862440 6.36674734 0.01692913
8.23067460 1.56239435 0.02680666
6.84664171 3.96361414 0.02082244
5.45972679 1.56322555 0.02576658
4.07303271 3.96396585 0.01690298
12.38737076 7.16130961 2.31775264
11.00331720 4.75771919 2.31823723
9.61825384 7.16446285 2.31461033
13.77331565 4.76025947 2.30755611
11.00322943 9.56068937 2.32343209
4.07711690 2.36118878 2.31961025
8.23490639 9.56573517 2.31477767
12.39288850 2.35713857 2.32186326
8.23229871 4.76014339 2.31245551
6.84333691 7.16139621 2.31398163
5.45868195 4.75865313 2.30726820
15.15990361 7.15912257 2.31718117
9.61914053 2.35515143 2.32168081
13.77283972 9.56056580 2.32674552
6.84549294 2.35878533 2.32205501
16.54694764 9.55486008 2.33499902
5.46117501 3.15252484 4.57376831
4.06868813 5.55240811 4.55359054
2.68335637 3.15202633 4.57318262
12.38368387 5.55053840 4.56897060
6.84588371 0.75587739 4.58694707
11.00180372 7.95666190 4.58124611
4.07281680 0.75854758 4.58208776
13.77367723 7.96176588 4.57700998
9.62170303 5.55319006 4.56649504
8.24106801 3.15063968 4.57068324
6.84567254 5.55585650 4.55635459
11.00537333 3.14530747 4.57938589
8.23055523 7.97094754 4.56304739
1.30007369 0.75459031 4.58690378
5.45906277 7.95062320 4.59149029
9.61873442 0.75177562 4.59098565
6.84863009 3.93700954 6.84319575
5.45477078 1.54281777 6.88554865
4.05046566 3.93904468 6.84115482
8.23084368 1.54696122 6.88955323
5.45455900 6.34746774 6.85114681
15.15350026 8.75356627 6.89264935
13.75379898 6.35860149 6.84168241
12.38428433 8.75437001 6.88685077
2.67921170 1.54473107 6.88558351
12.37833994 3.94913944 6.87793430
10.99882580 1.54793501 6.89346078
9.62323990 3.94707588 6.87628005
9.61649645 8.75736166 6.88107574
8.24415964 6.36876558 6.83047254
6.84645826 8.75715100 6.88592429
11.00224826 6.35462482 6.87892005
8.35027112 3.63152754 9.62263886
8.19888798 5.40045736 8.74575920
5.54717946 4.86345870 9.58102215
4.71939312 6.18445391 9.56199050
7.67164231 5.11086427 9.58370165
4.71083401 5.26458285 9.21740013
8.64093359 3.29665821 10.64702343
6.29843811 4.56390892 11.44786159
7.77925721 4.49085159 11.44486891
--------------------------------------------------------------------------------------------------------
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 4620 (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) : 0.4219602E+04 (-0.2537830E+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] -14369.543887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006180 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849431
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -404101.14390981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11611935
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00213510
eigenvalues EBANDS = 2480.63011622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.60160066 eV
energy without entropy = 4219.60373575 energy(sigma->0) = 4219.60231236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4322240E+04 (-0.3919428E+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] -14369.543887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006180 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849431
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -404101.14390981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11611935
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00206792
eigenvalues EBANDS = -1841.61363869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.63795123 eV
energy without entropy = -102.64001915 energy(sigma->0) = -102.63864054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3231472E+03 (-0.3020479E+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] -14369.543887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006180 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849431
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -404101.14390981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11611935
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00908768
eigenvalues EBANDS = -2164.76781427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.78510706 eV
energy without entropy = -425.79419474 energy(sigma->0) = -425.78813628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8716935E+01 (-0.8602776E+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] -14369.543887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006180 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849431
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -404101.14390981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11611935
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01047683
eigenvalues EBANDS = -2173.48613840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.50204204 eV
energy without entropy = -434.51251887 energy(sigma->0) = -434.50553431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.2934239E+00 (-0.2926695E+00)
number of electron 674.0000009 magnetization 69.8653749
augmentation part 188.2357058 magnetization 53.6673027
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14369.543887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96990E+01 rms(broyden)= 0.96986E+01
rms(prec ) = 0.97780E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849431
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -404101.14390981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11611935
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01048066
eigenvalues EBANDS = -2173.77956610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79546592 eV
energy without entropy = -434.80594657 energy(sigma->0) = -434.79895947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4604225E+02 (-0.1090987E+02)
number of electron 674.0000009 magnetization 67.6651213
augmentation part 199.8715776 magnetization 50.4514620
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.880132 electrons x Angstroem
Tr[quadrupol] -14356.661769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022662 eV
added-field ion interaction 7.473185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76282E+01 rms(broyden)= 0.76274E+01
rms(prec ) = 0.83229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
0.7765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.10283788
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403261.41799732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77350088
PAW double counting = 51823.45268828 -50115.26886273
entropy T*S EENTRO = -0.00167682
eigenvalues EBANDS = -2889.88469997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.75321782 eV
energy without entropy = -388.75154100 energy(sigma->0) = -388.75265888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11236
total energy-change (2. order) :-0.4022233E+03 (-0.3880855E+02)
number of electron 674.0000008 magnetization 66.3653527
augmentation part 182.0468661 magnetization 46.3577904
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.566260 electrons x Angstroem
Tr[quadrupol] -14374.996561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.261346 eV
added-field ion interaction -114.527534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14897E+02 rms(broyden)= 0.14896E+02
rms(prec ) = 0.20209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5212
0.9124 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1237.86343533
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -404042.99011988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.56102365
PAW double counting = 54871.90538682 -53189.10280011
entropy T*S EENTRO = -0.00410950
eigenvalues EBANDS = -2351.70028914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -790.97648086 eV
energy without entropy = -790.97237136 energy(sigma->0) = -790.97511102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.3090836E+03 (-0.9956569E+01)
number of electron 674.0000009 magnetization 62.9906913
augmentation part 194.9981687 magnetization 52.6982659
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.090332 electrons x Angstroem
Tr[quadrupol] -14374.685221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034779 eV
added-field ion interaction 28.776749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85158E+01 rms(broyden)= 0.85154E+01
rms(prec ) = 0.95888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5902
1.2956 0.3317 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.39428528
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403904.70518567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42560941
PAW double counting = 56510.37758597 -54848.99650728
entropy T*S EENTRO = 0.01145877
eigenvalues EBANDS = -2302.89109700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -481.89285855 eV
energy without entropy = -481.90431732 energy(sigma->0) = -481.89667814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) : 0.6229371E+02 (-0.7218681E+01)
number of electron 674.0000009 magnetization 59.8137012
augmentation part 200.2083145 magnetization 51.2372866
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.729842 electrons x Angstroem
Tr[quadrupol] -14351.505536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015583 eV
added-field ion interaction -23.617597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60455E+01 rms(broyden)= 0.60453E+01
rms(prec ) = 0.82446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
1.7552 0.6412 0.3241 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.01913426
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403179.53867487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.88940288
PAW double counting = 59587.45123752 -57961.48844510
entropy T*S EENTRO = 0.00285731
eigenvalues EBANDS = -2884.42565424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.59915027 eV
energy without entropy = -419.60200757 energy(sigma->0) = -419.60010270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10238
total energy-change (2. order) : 0.5450345E+02 (-0.2951844E+01)
number of electron 674.0000009 magnetization 57.6572863
augmentation part 200.1300441 magnetization 41.7005078
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.074737 electrons x Angstroem
Tr[quadrupol] -14376.915664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033791 eV
added-field ion interaction -21.951964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22392E+01 rms(broyden)= 0.22389E+01
rms(prec ) = 0.24084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
1.9988 0.5873 0.5873 0.3145 0.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.66655934
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403781.53966338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.88342555
PAW double counting = 60575.54062168 -58949.29328960
entropy T*S EENTRO = -0.02766311
eigenvalues EBANDS = -2235.81668755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.09570510 eV
energy without entropy = -365.06804199 energy(sigma->0) = -365.08648407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.4189027E+01 (-0.1250555E+01)
number of electron 674.0000010 magnetization 56.3989344
augmentation part 201.4658151 magnetization 41.1193543
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.179145 electrons x Angstroem
Tr[quadrupol] -14370.880714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000939 eV
added-field ion interaction 5.262615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19186E+01 rms(broyden)= 0.19181E+01
rms(prec ) = 0.20872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7038
2.0864 0.5786 0.5786 0.5508 0.3121 0.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.91399052
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403623.35400639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80128011
PAW double counting = 61270.60594451 -59652.18402027
entropy T*S EENTRO = -0.01332788
eigenvalues EBANDS = -2413.54558489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.28473232 eV
energy without entropy = -369.27140444 energy(sigma->0) = -369.28028969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.1297722E+01 (-0.3598848E+00)
number of electron 674.0000010 magnetization 54.7596872
augmentation part 201.2033640 magnetization 37.9055332
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.490442 electrons x Angstroem
Tr[quadrupol] -14370.812300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007037 eV
added-field ion interaction 15.870634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15635E+01 rms(broyden)= 0.15633E+01
rms(prec ) = 0.18111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
2.1082 0.7100 0.7100 0.6245 0.1162 0.3254 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.51591238
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403635.02538271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.19612103
PAW double counting = 61402.15444206 -59783.69464528
entropy T*S EENTRO = 0.00298740
eigenvalues EBANDS = -2413.22288076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.58245390 eV
energy without entropy = -370.58544131 energy(sigma->0) = -370.58344970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) :-0.2346123E+01 (-0.2269077E+00)
number of electron 674.0000009 magnetization 53.2274682
augmentation part 200.9025884 magnetization 37.2240084
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.423433 electrons x Angstroem
Tr[quadrupol] -14368.424758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005245 eV
added-field ion interaction 12.438884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12353E+01 rms(broyden)= 0.12352E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
1.9827 0.8937 0.8937 0.5556 0.5556 0.1162 0.3028 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.08595302
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403611.47155661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.39127820
PAW double counting = 61436.36487795 -59817.01621964
entropy T*S EENTRO = -0.00089555
eigenvalues EBANDS = -2434.77300639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.92857706 eV
energy without entropy = -372.92768151 energy(sigma->0) = -372.92827854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.5832700E+01 (-0.2108194E+00)
number of electron 674.0000009 magnetization 51.5977090
augmentation part 200.6810413 magnetization 35.7010291
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.296960 electrons x Angstroem
Tr[quadrupol] -14367.883432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002580 eV
added-field ion interaction 15.811671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12811E+01 rms(broyden)= 0.12811E+01
rms(prec ) = 0.13789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6694
1.8369 1.0588 1.0588 0.5766 0.5766 0.1162 0.3066 0.2469 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.46140629
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403601.73078408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.46811850
PAW double counting = 61298.82999229 -59677.30195946
entropy T*S EENTRO = -0.00187377
eigenvalues EBANDS = -2451.97716887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.76127711 eV
energy without entropy = -378.75940335 energy(sigma->0) = -378.76065253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.2821101E+01 (-0.1306109E+00)
number of electron 674.0000009 magnetization 48.9239438
augmentation part 200.4778432 magnetization 33.4566097
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.359855 electrons x Angstroem
Tr[quadrupol] -14368.116523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003788 eV
added-field ion interaction 10.571192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93786E+00 rms(broyden)= 0.93784E+00
rms(prec ) = 0.97267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
1.6951 1.6951 0.9775 0.5965 0.5965 0.6229 0.1162 0.3061 0.3061 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.21971858
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403620.16152729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62066785
PAW double counting = 61175.37133262 -59552.06817680
entropy T*S EENTRO = -0.00385615
eigenvalues EBANDS = -2431.05152868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58237789 eV
energy without entropy = -381.57852174 energy(sigma->0) = -381.58109251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10837
total energy-change (2. order) :-0.5618591E+01 (-0.1314471E+00)
number of electron 674.0000009 magnetization 47.1637157
augmentation part 200.3825848 magnetization 32.2219880
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.537811 electrons x Angstroem
Tr[quadrupol] -14367.594131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008462 eV
added-field ion interaction 9.380395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82174E+00 rms(broyden)= 0.82171E+00
rms(prec ) = 0.86170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
1.8309 1.8309 0.8011 0.8011 0.5982 0.5982 0.1162 0.4081 0.3213 0.2699
0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.02424776
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403621.73722945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.52077623
PAW double counting = 61218.52146869 -59595.88322141
entropy T*S EENTRO = -0.00544187
eigenvalues EBANDS = -2429.13256053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.20096862 eV
energy without entropy = -387.19552674 energy(sigma->0) = -387.19915466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.2802013E+01 (-0.5653758E-01)
number of electron 674.0000009 magnetization 44.0130510
augmentation part 200.3817901 magnetization 29.3584417
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.522548 electrons x Angstroem
Tr[quadrupol] -14367.640497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007988 eV
added-field ion interaction 23.145911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61998E+00 rms(broyden)= 0.61997E+00
rms(prec ) = 0.63481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7368
1.9744 1.9744 0.9318 0.9318 0.6094 0.6094 0.6183 0.1162 0.3080 0.2808
0.2808 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.79023771
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403611.55448804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.29149173
PAW double counting = 61240.63445066 -59618.57606281
entropy T*S EENTRO = -0.00861754
eigenvalues EBANDS = -2453.07098534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.00298166 eV
energy without entropy = -389.99436411 energy(sigma->0) = -390.00010914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.4458496E+01 (-0.1189172E+00)
number of electron 674.0000009 magnetization 41.3462313
augmentation part 200.3745597 magnetization 27.8950291
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.487079 electrons x Angstroem
Tr[quadrupol] -14367.913869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006941 eV
added-field ion interaction 27.387851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62014E+00 rms(broyden)= 0.62013E+00
rms(prec ) = 0.65874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
2.2067 2.2067 1.0748 1.0748 0.5813 0.5813 0.6150 0.5286 0.1162 0.3092
0.3092 0.2460 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.03322497
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403612.83633328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.31650516
PAW double counting = 61180.61083190 -59558.46920485
entropy T*S EENTRO = -0.01932842
eigenvalues EBANDS = -2457.58816524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.46147779 eV
energy without entropy = -394.44214937 energy(sigma->0) = -394.45503498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.2718403E+01 (-0.7877770E-01)
number of electron 674.0000009 magnetization 37.1491313
augmentation part 200.3232547 magnetization 24.7713065
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.442300 electrons x Angstroem
Tr[quadrupol] -14368.616721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005723 eV
added-field ion interaction 26.189631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61702E+00 rms(broyden)= 0.61701E+00
rms(prec ) = 0.64835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
2.6904 2.5515 1.2694 1.2694 0.5906 0.5906 0.6203 0.6203 0.1162 0.3144
0.3144 0.2543 0.2056 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.83622228
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403628.78633684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.66737359
PAW double counting = 61104.99032827 -59482.24850103
entropy T*S EENTRO = -0.01907968
eigenvalues EBANDS = -2442.11087927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.17988072 eV
energy without entropy = -397.16080104 energy(sigma->0) = -397.17352083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12220
total energy-change (2. order) :-0.4101437E+01 (-0.1411267E+00)
number of electron 674.0000009 magnetization 33.1208796
augmentation part 200.2311074 magnetization 22.1854670
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.370226 electrons x Angstroem
Tr[quadrupol] -14369.911043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004010 eV
added-field ion interaction 20.817362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51238E+00 rms(broyden)= 0.51237E+00
rms(prec ) = 0.52737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
3.7388 2.3017 1.3898 1.3898 0.5987 0.5987 0.5867 0.5867 0.5417 0.1162
0.3015 0.3015 0.2589 0.2060 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.46566675
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403658.98385058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.86418531
PAW double counting = 60997.44719091 -59373.75852600
entropy T*S EENTRO = -0.01513788
eigenvalues EBANDS = -2408.79183857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.28131808 eV
energy without entropy = -401.26618020 energy(sigma->0) = -401.27627212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12059
total energy-change (2. order) :-0.3868613E+01 (-0.1100298E+00)
number of electron 674.0000009 magnetization 26.4874462
augmentation part 200.0741945 magnetization 16.8442408
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.280208 electrons x Angstroem
Tr[quadrupol] -14371.194684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002297 eV
added-field ion interaction 14.919743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44164E+00 rms(broyden)= 0.44163E+00
rms(prec ) = 0.45506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
4.8947 2.2545 1.5307 1.5307 0.7347 0.7347 0.5914 0.5914 0.6085 0.1162
0.3518 0.3053 0.3053 0.2507 0.2073 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.56976108
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403685.89953967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85176355
PAW double counting = 60936.87296564 -59312.70466101
entropy T*S EENTRO = -0.01189891
eigenvalues EBANDS = -2377.31931404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.14993139 eV
energy without entropy = -405.13803248 energy(sigma->0) = -405.14596508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13230
total energy-change (2. order) :-0.4721203E+01 (-0.2286297E+00)
number of electron 674.0000009 magnetization 22.8946967
augmentation part 199.9133792 magnetization 16.1684591
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.039624 electrons x Angstroem
Tr[quadrupol] -14373.254117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.636905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54160E+00 rms(broyden)= 0.54158E+00
rms(prec ) = 0.57293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
5.3884 2.3156 1.5641 1.5641 0.7615 0.7615 0.5890 0.5890 0.5979 0.1162
0.3716 0.3054 0.3054 0.2458 0.2127 0.2004 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28917367
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403717.97217721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95352115
PAW double counting = 60870.67417972 -59246.45538456
entropy T*S EENTRO = -0.02720869
eigenvalues EBANDS = -2332.82423011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87113404 eV
energy without entropy = -409.84392535 energy(sigma->0) = -409.86206448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) :-0.1191504E+01 (-0.5214609E-01)
number of electron 674.0000009 magnetization 22.6243035
augmentation part 199.8767589 magnetization 17.5081456
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.129606 electrons x Angstroem
Tr[quadrupol] -14374.670314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000491 eV
added-field ion interaction -4.967407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54091E+00 rms(broyden)= 0.54090E+00
rms(prec ) = 0.58099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8990
5.3537 2.3059 1.5611 1.5611 0.7639 0.7639 0.5893 0.5893 0.5992 0.1162
0.3798 0.3046 0.3046 0.2424 0.2424 0.2065 0.1975 0.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.68441660
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403737.07756983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01770739
PAW double counting = 60808.81816227 -59184.37732459
entropy T*S EENTRO = -0.02832225
eigenvalues EBANDS = -2307.59069928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06263772 eV
energy without entropy = -411.03431547 energy(sigma->0) = -411.05319697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) : 0.1668060E+00 (-0.2705886E-02)
number of electron 674.0000009 magnetization 23.1693889
augmentation part 199.8732450 magnetization 18.1943873
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.143035 electrons x Angstroem
Tr[quadrupol] -14374.831373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000599 eV
added-field ion interaction -5.055351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53332E+00 rms(broyden)= 0.53332E+00
rms(prec ) = 0.57186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
5.3052 2.2904 1.5549 1.5549 0.4909 0.7749 0.7749 0.5890 0.5890 0.5967
0.3972 0.1162 0.3029 0.3029 0.2570 0.2570 0.2065 0.1982 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.59636478
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403738.83029646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20050469
PAW double counting = 60803.70944165 -59179.25255052
entropy T*S EENTRO = -0.02812485
eigenvalues EBANDS = -2305.78216295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89583168 eV
energy without entropy = -410.86770684 energy(sigma->0) = -410.88645673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) : 0.2018071E+00 (-0.8659556E-03)
number of electron 674.0000009 magnetization 25.9226757
augmentation part 199.8837488 magnetization 20.6182301
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.125964 electrons x Angstroem
Tr[quadrupol] -14374.564781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -4.452022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52744E+00 rms(broyden)= 0.52744E+00
rms(prec ) = 0.57177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
5.3753 2.2360 1.7819 1.5379 1.5379 0.8207 0.8207 0.5872 0.5872 0.5775
0.4222 0.4222 0.1162 0.3119 0.3119 0.3050 0.2515 0.2072 0.1971 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19982797
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403735.33642272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38362963
PAW double counting = 60813.48977278 -59189.06737772
entropy T*S EENTRO = -0.02887907
eigenvalues EBANDS = -2309.82556744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.69402459 eV
energy without entropy = -410.66514552 energy(sigma->0) = -410.68439824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13409
total energy-change (2. order) : 0.5890147E+00 (-0.1369650E-01)
number of electron 674.0000009 magnetization 28.5652572
augmentation part 199.9221071 magnetization 21.4776670
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.068114 electrons x Angstroem
Tr[quadrupol] -14373.518276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -2.813819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48392E+00 rms(broyden)= 0.48392E+00
rms(prec ) = 0.53997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
5.9577 3.1633 2.1441 1.5551 1.5551 0.8758 0.8758 0.5830 0.5830 0.5976
0.5678 0.5678 0.1162 0.3398 0.3052 0.3052 0.2638 0.2526 0.2072 0.1971
0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83835998
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403724.05012314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01562340
PAW double counting = 60857.47394410 -59233.12712754
entropy T*S EENTRO = -0.02441180
eigenvalues EBANDS = -2322.72226683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10500987 eV
energy without entropy = -410.08059807 energy(sigma->0) = -410.09687261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14526
total energy-change (2. order) :-0.1095429E+00 (-0.1726730E-01)
number of electron 674.0000009 magnetization 32.3439237
augmentation part 199.9143103 magnetization 23.7355582
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.051822 electrons x Angstroem
Tr[quadrupol] -14373.435603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -1.831558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47327E+00 rms(broyden)= 0.47326E+00
rms(prec ) = 0.49363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
6.0737 5.2798 2.1498 1.5853 1.5853 0.9188 0.9188 0.5849 0.5849 0.6548
0.6548 0.5937 0.1162 0.3974 0.3147 0.3034 0.3034 0.2541 0.2439 0.2072
0.1970 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.82067806
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403728.85720821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19761075
PAW double counting = 60904.45305092 -59280.23440286
entropy T*S EENTRO = -0.00804491
eigenvalues EBANDS = -2319.07722853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.21455281 eV
energy without entropy = -410.20650789 energy(sigma->0) = -410.21187117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14112
total energy-change (2. order) : 0.2942212E+00 (-0.1312980E-01)
number of electron 674.0000009 magnetization 31.8430268
augmentation part 199.9059485 magnetization 22.0686889
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.016010 electrons x Angstroem
Tr[quadrupol] -14372.866082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.518071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60538E+00 rms(broyden)= 0.60537E+00
rms(prec ) = 0.61562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
6.1951 4.8426 2.1378 1.5887 1.5887 0.9184 0.9184 0.5847 0.5847 0.6508
0.6508 0.5956 0.1162 0.4004 0.3153 0.3037 0.3037 0.2539 0.2445 0.2072
0.1971 0.1635 0.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13423582
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403724.76052107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82149306
PAW double counting = 60946.78808772 -59322.65379694
entropy T*S EENTRO = -0.00845275
eigenvalues EBANDS = -2324.73236946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92033164 eV
energy without entropy = -409.91187889 energy(sigma->0) = -409.91751405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) :-0.3158954E+00 (-0.4128347E-03)
number of electron 674.0000009 magnetization 24.1452024
augmentation part 199.9041867 magnetization 14.4890468
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.027468 electrons x Angstroem
Tr[quadrupol] -14373.038949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.806895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59061E+00 rms(broyden)= 0.59061E+00
rms(prec ) = 0.60180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
8.7580 1.7837 1.7837 2.0922 1.6863 1.6863 0.9635 0.9635 0.5855 0.5855
0.6603 0.6603 0.5252 0.4901 0.1162 0.3353 0.3068 0.3068 0.2650 0.2523
0.2328 0.2072 0.1971 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84539789
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403726.39560488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48002196
PAW double counting = 60942.18543870 -59318.04498242
entropy T*S EENTRO = -0.00899940
eigenvalues EBANDS = -2322.78849086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23622704 eV
energy without entropy = -410.22722764 energy(sigma->0) = -410.23322724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16633
total energy-change (2. order) :-0.1283712E+01 (-0.4755673E-01)
number of electron 674.0000009 magnetization 17.8459753
augmentation part 199.8782170 magnetization 10.6962943
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.241665 electrons x Angstroem
Tr[quadrupol] -14375.930640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001709 eV
added-field ion interaction -2.773008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49982E+00 rms(broyden)= 0.49980E+00
rms(prec ) = 0.51591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
11.5411 2.0311 2.0311 2.0796 1.7898 1.7898 1.0051 1.0051 0.6744 0.6744
0.5855 0.5855 0.5066 0.5066 0.1162 0.4007 0.3077 0.3077 0.3093 0.2536
0.2490 0.2072 0.1972 0.2021 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.87759765
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403756.10136538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95972835
PAW double counting = 60870.67945428 -59246.65646016
entropy T*S EENTRO = -0.02079501
eigenvalues EBANDS = -2290.74909083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51993913 eV
energy without entropy = -411.49914411 energy(sigma->0) = -411.51300745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16213
total energy-change (2. order) :-0.8642369E+00 (-0.2997578E-01)
number of electron 674.0000009 magnetization 9.6869634
augmentation part 199.8389349 magnetization 5.5172022
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.421949 electrons x Angstroem
Tr[quadrupol] -14378.455427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005209 eV
added-field ion interaction -3.582765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54258E+00 rms(broyden)= 0.54256E+00
rms(prec ) = 0.54986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
14.9014 2.1037 2.1037 2.0128 1.9113 1.9113 1.0353 1.0353 0.6997 0.6997
0.5840 0.5840 0.5378 0.5108 0.5108 0.1162 0.3632 0.3029 0.3029 0.2976
0.2523 0.2432 0.2072 0.1638 0.1970 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06434100
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403777.16863248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93132194
PAW double counting = 60819.34247832 -59195.54876864
entropy T*S EENTRO = -0.02831233
eigenvalues EBANDS = -2268.46759583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38417604 eV
energy without entropy = -412.35586371 energy(sigma->0) = -412.37473859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16086
total energy-change (2. order) :-0.6538877E+00 (-0.2854617E-01)
number of electron 674.0000009 magnetization 6.3593759
augmentation part 199.8500706 magnetization 5.0761082
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.519802 electrons x Angstroem
Tr[quadrupol] -14379.809062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007904 eV
added-field ion interaction -24.575175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45735E+00 rms(broyden)= 0.45733E+00
rms(prec ) = 0.47193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
15.9410 2.0973 2.0973 1.9894 1.9228 1.9228 1.0315 1.0315 0.7130 0.7130
0.5831 0.5831 0.5327 0.5110 0.5110 0.1162 0.3743 0.3024 0.2991 0.2991
0.2522 0.2368 0.2072 0.2212 0.1969 0.1640 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.06923500
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403787.23910960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07122361
PAW double counting = 60778.92447216 -59155.62956747
entropy T*S EENTRO = 0.01413128
eigenvalues EBANDS = -2236.73944066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03806370 eV
energy without entropy = -413.05219498 energy(sigma->0) = -413.04277413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13568
total energy-change (2. order) :-0.6371070E+00 (-0.4128101E-02)
number of electron 674.0000009 magnetization 6.2002404
augmentation part 199.8957658 magnetization 5.2109324
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.534613 electrons x Angstroem
Tr[quadrupol] -14379.740696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008361 eV
added-field ion interaction -36.440940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30874E+00 rms(broyden)= 0.30874E+00
rms(prec ) = 0.32410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
15.9967 2.0971 2.0971 1.9884 1.9257 1.9257 1.0312 1.0312 0.7140 0.7140
0.5831 0.5831 0.5276 0.5029 0.5029 0.1162 0.3735 0.3000 0.3000 0.3015
0.2523 0.2417 0.2072 0.1971 0.1958 0.1638 0.1735 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.20301313
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403783.97914961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32309501
PAW double counting = 60767.85561903 -59144.81549397
entropy T*S EENTRO = 0.01492959
eigenvalues EBANDS = -2227.76817589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.67517073 eV
energy without entropy = -413.69010033 energy(sigma->0) = -413.68014726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) :-0.1413981E+00 (-0.1940036E-03)
number of electron 674.0000009 magnetization 6.4596450
augmentation part 199.9028450 magnetization 5.4965095
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.523837 electrons x Angstroem
Tr[quadrupol] -14379.399453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008028 eV
added-field ion interaction -40.395163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29021E+00 rms(broyden)= 0.29021E+00
rms(prec ) = 0.30367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
16.3748 2.1631 2.1631 1.9754 1.9754 1.9435 1.0313 1.0313 0.6564 0.6564
0.7073 0.7073 0.5839 0.5839 0.5321 0.5321 0.5305 0.1162 0.3636 0.3033
0.3033 0.3022 0.2515 0.2515 0.2412 0.2072 0.1639 0.1969 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.24912434
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403780.74258475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16343354
PAW double counting = 60769.92561188 -59146.92896332
entropy T*S EENTRO = 0.01403388
eigenvalues EBANDS = -2226.98821634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81656880 eV
energy without entropy = -413.83060268 energy(sigma->0) = -413.82124676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11955
total energy-change (2. order) :-0.1696665E+00 (-0.8108406E-03)
number of electron 674.0000009 magnetization 5.5055308
augmentation part 199.9249160 magnetization 4.5397431
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.509325 electrons x Angstroem
Tr[quadrupol] -14378.784001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007589 eV
added-field ion interaction -42.315368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27335E+00 rms(broyden)= 0.27334E+00
rms(prec ) = 0.28219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
18.6375 2.1405 2.1405 2.1657 2.1657 1.6950 1.0456 1.0456 1.0506 1.0506
0.6802 0.6802 0.5841 0.5841 0.5785 0.5785 0.5743 0.1162 0.3743 0.3202
0.3059 0.3059 0.2902 0.2524 0.2441 0.2072 0.1639 0.1969 0.1932 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.32935726
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403768.07483633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94456610
PAW double counting = 60785.35777919 -59162.53337763
entropy T*S EENTRO = 0.01458939
eigenvalues EBANDS = -2237.51530529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98623533 eV
energy without entropy = -414.00082472 energy(sigma->0) = -413.99109846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14405
total energy-change (2. order) :-0.3369532E+00 (-0.2624597E-02)
number of electron 674.0000009 magnetization 3.9364643
augmentation part 199.9939920 magnetization 3.0945013
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.500044 electrons x Angstroem
Tr[quadrupol] -14378.124510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007315 eV
added-field ion interaction -41.544323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20554E+00 rms(broyden)= 0.20554E+00
rms(prec ) = 0.21671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
20.6572 2.3045 2.3045 1.9334 1.9334 1.5013 1.3473 1.3473 1.0430 1.0430
0.6917 0.6917 0.5843 0.5843 0.5851 0.5851 0.5702 0.4754 0.1162 0.3470
0.3051 0.3051 0.3008 0.2815 0.2527 0.2431 0.2072 0.1970 0.1932 0.1639
0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.10067712
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403739.98507038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42411803
PAW double counting = 60813.35550248 -59191.04890337
entropy T*S EENTRO = 0.01125308
eigenvalues EBANDS = -2265.67175745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32318852 eV
energy without entropy = -414.33444160 energy(sigma->0) = -414.32693955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13584
total energy-change (2. order) :-0.1633739E+00 (-0.1771936E-02)
number of electron 674.0000009 magnetization 3.2175392
augmentation part 200.0467537 magnetization 2.6088161
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.482468 electrons x Angstroem
Tr[quadrupol] -14378.029794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006810 eV
added-field ion interaction -38.644527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14303E+00 rms(broyden)= 0.14303E+00
rms(prec ) = 0.14996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
21.3686 2.4682 2.4682 1.7277 1.7277 1.7513 1.7513 1.3654 1.0360 1.0360
0.7001 0.7001 0.5870 0.5870 0.6073 0.6073 0.5865 0.5865 0.1162 0.3563
0.3563 0.3061 0.3061 0.2983 0.2569 0.2523 0.2429 0.2072 0.1969 0.1935
0.1639 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.00097798
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403722.74901381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10297026
PAW double counting = 60814.73526622 -59192.68276535
entropy T*S EENTRO = 0.00503539
eigenvalues EBANDS = -2285.39002505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48656237 eV
energy without entropy = -414.49159776 energy(sigma->0) = -414.48824083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12809
total energy-change (2. order) :-0.1854541E+00 (-0.1200071E-02)
number of electron 674.0000009 magnetization 2.8873181
augmentation part 200.0874206 magnetization 2.4357742
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.421884 electrons x Angstroem
Tr[quadrupol] -14377.340010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005207 eV
added-field ion interaction -32.533171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10778E+00 rms(broyden)= 0.10777E+00
rms(prec ) = 0.11510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
21.6254 2.6797 2.6797 1.7088 1.7088 1.7637 1.7637 1.3937 1.0370 1.0370
0.6951 0.6951 0.5868 0.5868 0.6321 0.6321 0.5835 0.5835 0.1162 0.4229
0.3670 0.3153 0.3053 0.3053 0.2843 0.2585 0.2529 0.2430 0.2072 0.1969
0.1933 0.1639 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.11393716
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403694.94932118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76985763
PAW double counting = 60823.25688993 -59201.41217213
entropy T*S EENTRO = 0.00202587
eigenvalues EBANDS = -2318.94422570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67201645 eV
energy without entropy = -414.67404232 energy(sigma->0) = -414.67269174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11970
total energy-change (2. order) :-0.1129646E+00 (-0.6275937E-03)
number of electron 674.0000009 magnetization 2.3171680
augmentation part 200.1024739 magnetization 1.9351417
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.383332 electrons x Angstroem
Tr[quadrupol] -14376.826471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004299 eV
added-field ion interaction -27.272861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90689E-01 rms(broyden)= 0.90687E-01
rms(prec ) = 0.95409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
22.1019 2.8943 2.8943 1.7222 1.7222 1.7312 1.7312 1.5475 1.0210 1.0210
0.7400 0.7400 0.6756 0.6756 0.5857 0.5857 0.5910 0.5910 0.5400 0.1162
0.3713 0.3387 0.3063 0.3063 0.2931 0.2676 0.2525 0.2433 0.1639 0.2072
0.1969 0.1935 0.2046 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.37515510
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403675.13973134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57466411
PAW double counting = 60828.63621342 -59206.87347179
entropy T*S EENTRO = 0.00075176
eigenvalues EBANDS = -2343.84955426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78498103 eV
energy without entropy = -414.78573278 energy(sigma->0) = -414.78523161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.1067349E+00 (-0.7670025E-03)
number of electron 674.0000009 magnetization 1.3294582
augmentation part 200.1166943 magnetization 1.0588911
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.334550 electrons x Angstroem
Tr[quadrupol] -14376.070531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003274 eV
added-field ion interaction -22.803998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74078E-01 rms(broyden)= 0.74075E-01
rms(prec ) = 0.77723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
22.7607 2.9843 2.9843 1.7450 1.7450 1.9234 1.6897 1.6897 0.9990 0.9990
0.7831 0.7831 0.7306 0.7306 0.5857 0.5857 0.5987 0.5987 0.5764 0.4107
0.1162 0.3522 0.3070 0.3070 0.3149 0.2981 0.2566 0.2515 0.2433 0.2072
0.1969 0.1934 0.1639 0.1756 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.84504217
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403650.59620517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37685805
PAW double counting = 60828.41198146 -59206.66165726
entropy T*S EENTRO = -0.00068924
eigenvalues EBANDS = -2372.75803795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89171597 eV
energy without entropy = -414.89102673 energy(sigma->0) = -414.89148622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12407
total energy-change (2. order) :-0.1033473E+00 (-0.1061771E-02)
number of electron 674.0000009 magnetization 0.4924722
augmentation part 200.1294414 magnetization 0.4101354
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.283515 electrons x Angstroem
Tr[quadrupol] -14375.233223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002352 eV
added-field ion interaction -17.633485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48025E-01 rms(broyden)= 0.48022E-01
rms(prec ) = 0.50647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
23.2333 3.1112 3.1112 2.4566 1.7608 1.7608 1.6208 1.6208 0.9226 0.9226
0.8647 0.8647 0.7807 0.7807 0.5857 0.5857 0.6788 0.6031 0.6031 0.5344
0.1162 0.3747 0.3466 0.3074 0.3074 0.2976 0.2841 0.2531 0.2515 0.2434
0.2072 0.1969 0.1933 0.1639 0.1735 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.01647772
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403622.67706687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17730146
PAW double counting = 60817.96003442 -59196.11474787
entropy T*S EENTRO = -0.00174590
eigenvalues EBANDS = -2405.84630818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99506324 eV
energy without entropy = -414.99331734 energy(sigma->0) = -414.99448127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12442
total energy-change (2. order) :-0.1129488E+00 (-0.1211405E-02)
number of electron 674.0000009 magnetization 0.1086378
augmentation part 200.1433229 magnetization 0.1830565
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.229943 electrons x Angstroem
Tr[quadrupol] -14374.239813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001547 eV
added-field ion interaction -13.615487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47970E-01 rms(broyden)= 0.47967E-01
rms(prec ) = 0.53297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
23.3351 3.3947 3.3947 2.6727 1.7699 1.7699 1.5681 1.5681 1.2315 1.0305
1.0305 0.7534 0.7534 0.7293 0.7293 0.5860 0.5860 0.5909 0.5909 0.5439
0.4612 0.1162 0.3601 0.3311 0.3063 0.3063 0.2994 0.2745 0.2530 0.2473
0.2430 0.2072 0.1969 0.1933 0.1639 0.1734 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.03528112
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403594.84728945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98691345
PAW double counting = 60810.73236139 -59188.79225986
entropy T*S EENTRO = -0.00127269
eigenvalues EBANDS = -2437.71273796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10801203 eV
energy without entropy = -415.10673934 energy(sigma->0) = -415.10758780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12535
total energy-change (2. order) :-0.1056086E+00 (-0.1329900E-02)
number of electron 674.0000009 magnetization -0.0670757
augmentation part 200.1563546 magnetization 0.0657673
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.162912 electrons x Angstroem
Tr[quadrupol] -14372.949710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000776 eV
added-field ion interaction -8.674283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39950E-01 rms(broyden)= 0.39947E-01
rms(prec ) = 0.42054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
23.5023 5.1630 2.6216 2.6216 1.7721 1.7721 1.8940 1.5905 1.5905 1.0211
1.0211 0.7642 0.7642 0.7832 0.7832 0.5859 0.5859 0.5926 0.5926 0.5851
0.5851 0.1162 0.3728 0.3633 0.3156 0.3061 0.3061 0.2955 0.2688 0.2527
0.2438 0.2438 0.2072 0.1969 0.1933 0.1639 0.1734 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.97725533
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403562.81670224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80636405
PAW double counting = 60819.73295784 -59197.82265911
entropy T*S EENTRO = -0.00106593
eigenvalues EBANDS = -2474.58076253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21362062 eV
energy without entropy = -415.21255468 energy(sigma->0) = -415.21326531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12290
total energy-change (2. order) :-0.9065380E-01 (-0.1100800E-02)
number of electron 674.0000009 magnetization -0.1936972
augmentation part 200.1630047 magnetization -0.0631791
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.107383 electrons x Angstroem
Tr[quadrupol] -14371.800724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -5.076829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40969E-01 rms(broyden)= 0.40967E-01
rms(prec ) = 0.42943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
23.7066 6.3923 2.7067 2.7067 2.0485 1.7683 1.7683 1.6172 1.6172 0.9599
0.9599 0.8681 0.8681 0.7619 0.7619 0.5860 0.5860 0.6582 0.5945 0.5945
0.5659 0.4807 0.1162 0.3764 0.3420 0.3066 0.3066 0.3105 0.2989 0.2645
0.2525 0.2437 0.2437 0.2072 0.1969 0.1933 0.1639 0.1734 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57514848
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403536.91311221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66431274
PAW double counting = 60833.89240713 -59212.07363595
entropy T*S EENTRO = -0.00128654
eigenvalues EBANDS = -2503.93910004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30427442 eV
energy without entropy = -415.30298788 energy(sigma->0) = -415.30384557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.6396164E-01 (-0.5464661E-03)
number of electron 674.0000009 magnetization -0.1667075
augmentation part 200.1643692 magnetization -0.0483710
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.094875 electrons x Angstroem
Tr[quadrupol] -14371.294785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction -3.919370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34230E-01 rms(broyden)= 0.34229E-01
rms(prec ) = 0.36881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
23.6931 7.4157 2.9220 2.9220 2.0137 1.7683 1.7683 1.6078 1.6078 1.0096
1.0096 1.0257 0.7487 0.7487 0.7550 0.7550 0.5860 0.5860 0.5943 0.5943
0.5895 0.5895 0.1162 0.4015 0.3591 0.3369 0.3064 0.3064 0.3010 0.2895
0.2646 0.2526 0.2432 0.2432 0.2072 0.1969 0.1933 0.1639 0.1734 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73268158
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403526.75648805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.58804164
PAW double counting = 60835.03344819 -59213.21697296
entropy T*S EENTRO = -0.00122700
eigenvalues EBANDS = -2515.23871144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36823606 eV
energy without entropy = -415.36700906 energy(sigma->0) = -415.36782706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.4945657E-01 (-0.3422751E-03)
number of electron 674.0000009 magnetization -0.0432901
augmentation part 200.1633291 magnetization 0.0445487
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.098064 electrons x Angstroem
Tr[quadrupol] -14371.039108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -3.758526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25846E-01 rms(broyden)= 0.25845E-01
rms(prec ) = 0.28940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
23.4398 8.4637 3.0232 3.0232 1.7701 1.7701 1.6884 1.6884 1.5018 1.5018
1.0273 1.0273 0.8528 0.7510 0.7510 0.7098 0.7098 0.5860 0.5860 0.5949
0.5949 0.5487 0.5244 0.1162 0.3732 0.3481 0.3165 0.3059 0.3059 0.2959
0.2738 0.2560 0.2517 0.2432 0.2432 0.2072 0.1969 0.1933 0.1639 0.1734
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.89350760
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403523.05723904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54230159
PAW double counting = 60833.18891707 -59211.35053285
entropy T*S EENTRO = -0.00127788
eigenvalues EBANDS = -2519.12436110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41769262 eV
energy without entropy = -415.41641474 energy(sigma->0) = -415.41726666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.3457975E-01 (-0.1604259E-03)
number of electron 674.0000009 magnetization 0.0079086
augmentation part 200.1591010 magnetization 0.0557421
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.103395 electrons x Angstroem
Tr[quadrupol] -14370.875048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction -3.654330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16460E-01 rms(broyden)= 0.16459E-01
rms(prec ) = 0.17972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
23.3212 9.3779 3.0973 3.0973 1.7709 1.7709 2.0222 2.0222 1.4590 1.4590
1.0074 1.0074 0.9977 0.7544 0.7544 0.7269 0.7269 0.5860 0.5860 0.5932
0.5932 0.5919 0.5542 0.1162 0.4114 0.3692 0.3438 0.3064 0.3064 0.3102
0.2958 0.2675 0.2525 0.2500 0.2440 0.2421 0.2072 0.1969 0.1933 0.1639
0.1734 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99767192
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403521.59284668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51699978
PAW double counting = 60833.07003707 -59211.21622345
entropy T*S EENTRO = -0.00143171
eigenvalues EBANDS = -2520.71747127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45227238 eV
energy without entropy = -415.45084066 energy(sigma->0) = -415.45179514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10977
total energy-change (2. order) :-0.4196253E-01 (-0.9418298E-04)
number of electron 674.0000009 magnetization -0.0487985
augmentation part 200.1536112 magnetization -0.0235358
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.112571 electrons x Angstroem
Tr[quadrupol] -14370.831094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -3.306911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12553E-01 rms(broyden)= 0.12552E-01
rms(prec ) = 0.13989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
23.3640 10.0216 3.2387 3.2387 2.1355 2.1355 1.7713 1.7713 1.4911 1.4911
1.0873 1.0211 1.0211 0.7542 0.7542 0.7737 0.7737 0.5860 0.5860 0.6420
0.5923 0.5923 0.5282 0.5282 0.1162 0.3800 0.3611 0.3400 0.3062 0.3062
0.3052 0.2954 0.2678 0.2072 0.2528 0.2449 0.2449 0.2422 0.1969 0.1933
0.1639 0.1734 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34503311
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403522.07130515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48897288
PAW double counting = 60833.91892038 -59212.06430435
entropy T*S EENTRO = -0.00151330
eigenvalues EBANDS = -2520.60103045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49423490 eV
energy without entropy = -415.49272161 energy(sigma->0) = -415.49373047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.4196968E-01 (-0.5733999E-04)
number of electron 674.0000009 magnetization -0.0718066
augmentation part 200.1494745 magnetization -0.0426639
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.126780 electrons x Angstroem
Tr[quadrupol] -14370.908478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction -3.346056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94375E-02 rms(broyden)= 0.94366E-02
rms(prec ) = 0.10161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
23.3435 10.7778 3.3611 3.3611 2.1622 2.1622 1.7715 1.7715 1.4661 1.4661
1.4252 1.0281 1.0281 0.7550 0.7550 0.7771 0.7771 0.7239 0.5860 0.5860
0.5966 0.5966 0.6029 0.5451 0.4565 0.1162 0.3701 0.3533 0.3247 0.3067
0.3067 0.3019 0.2954 0.2668 0.2072 0.2527 0.2447 0.2447 0.2417 0.1969
0.1933 0.1639 0.1734 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30578864
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403524.73347861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46317948
PAW double counting = 60832.45304339 -59210.58489560
entropy T*S EENTRO = -0.00147661
eigenvalues EBANDS = -2517.92935725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53620459 eV
energy without entropy = -415.53472798 energy(sigma->0) = -415.53571238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.2991699E-01 (-0.3206218E-04)
number of electron 674.0000009 magnetization -0.0363096
augmentation part 200.1478426 magnetization -0.0061481
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.139740 electrons x Angstroem
Tr[quadrupol] -14370.653119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000571 eV
added-field ion interaction -9.525114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81922E-02 rms(broyden)= 0.81916E-02
rms(prec ) = 0.88650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
23.4038 10.7710 2.9703 2.6015 1.7108 1.7108 1.8766 1.8766 1.4550 1.4550
1.0544 1.0544 0.6569 0.6569 0.7918 0.6775 0.6775 0.6068 0.5684 0.5684
0.4385 0.4032 0.3687 0.3539 0.1593 0.1668 0.1736 0.1736 0.1923 0.1975
0.2074 0.3122 0.3022 0.2918 0.2709 0.2709 0.2525 0.2414 0.2444 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.12662899
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403526.82800937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.44449176
PAW double counting = 60831.75560741 -59209.88361411
entropy T*S EENTRO = -0.00143886
eigenvalues EBANDS = -2509.67077938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56612158 eV
energy without entropy = -415.56468271 energy(sigma->0) = -415.56564196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11135
total energy-change (2. order) :-0.5758816E-02 (-0.2616547E-04)
number of electron 674.0000009 magnetization -0.0451019
augmentation part 200.1446278 magnetization -0.0273210
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.158013 electrons x Angstroem
Tr[quadrupol] -14370.588003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000730 eV
added-field ion interaction -14.070792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69927E-02 rms(broyden)= 0.69915E-02
rms(prec ) = 0.92064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
23.4655 11.2421 3.3209 2.6770 1.7175 1.7175 2.0440 2.0440 1.4257 1.4257
1.0673 1.0180 1.0180 0.6640 0.6640 0.6879 0.6879 0.5872 0.5686 0.5686
0.5008 0.4458 0.3687 0.3687 0.3375 0.1649 0.1662 0.1755 0.1755 0.3120
0.1907 0.1973 0.2073 0.2940 0.2768 0.2768 0.2695 0.2523 0.2416 0.2453
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.58079249
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403531.22262521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.45754277
PAW double counting = 60830.41472134 -59208.53024442
entropy T*S EENTRO = -0.00144145
eigenvalues EBANDS = -2500.76161789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57188040 eV
energy without entropy = -415.57043895 energy(sigma->0) = -415.57139991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9138
total energy-change (2. order) :-0.6886143E-02 (-0.7268837E-05)
number of electron 674.0000009 magnetization -0.0580514
augmentation part 200.1431178 magnetization -0.0410459
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.164411 electrons x Angstroem
Tr[quadrupol] -14370.555059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000791 eV
added-field ion interaction -16.112137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42980E-02 rms(broyden)= 0.42976E-02
rms(prec ) = 0.50928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
23.5604 11.5951 3.6490 2.6341 1.7138 1.7138 2.0040 2.0040 1.5169 1.5169
1.1952 1.0480 1.0480 0.6630 0.6630 0.7025 0.7025 0.6456 0.5703 0.5703
0.5454 0.4621 0.4558 0.3744 0.3564 0.3319 0.1541 0.3131 0.1659 0.1689
0.1725 0.1924 0.1974 0.2073 0.2928 0.2777 0.2707 0.2684 0.2527 0.2414
0.2439 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.53938706
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403532.91627176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.45671482
PAW double counting = 60830.32071079 -59208.43542313
entropy T*S EENTRO = -0.00147945
eigenvalues EBANDS = -2497.03339683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57876654 eV
energy without entropy = -415.57728708 energy(sigma->0) = -415.57827339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8253
total energy-change (2. order) :-0.2455976E-02 (-0.4027596E-05)
number of electron 674.0000009 magnetization -0.0496711
augmentation part 200.1423610 magnetization -0.0322107
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.169221 electrons x Angstroem
Tr[quadrupol] -14370.568720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000838 eV
added-field ion interaction -17.088419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38035E-02 rms(broyden)= 0.38032E-02
rms(prec ) = 0.40092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
23.5634 11.8090 3.8685 2.5556 1.6740 1.6740 1.7526 1.7526 1.7456 1.6171
1.6171 1.0586 1.0586 0.6852 0.6852 0.7647 0.7037 0.7037 0.5799 0.5799
0.5346 0.5346 0.4388 0.3758 0.3663 0.1504 0.3434 0.1659 0.1683 0.1724
0.1925 0.1974 0.2073 0.3164 0.2982 0.2935 0.2683 0.2683 0.2693 0.2527
0.2414 0.2442 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.56305754
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403534.24533837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.45771203
PAW double counting = 60829.57676342 -59207.68796967
entropy T*S EENTRO = -0.00150022
eigenvalues EBANDS = -2494.73493923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58122251 eV
energy without entropy = -415.57972229 energy(sigma->0) = -415.58072244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6985
total energy-change (2. order) :-0.8933996E-03 (-0.1726679E-05)
number of electron 674.0000009 magnetization -0.0314098
augmentation part 200.1423564 magnetization -0.0168759
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.172899 electrons x Angstroem
Tr[quadrupol] -14370.594930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000875 eV
added-field ion interaction -17.459837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31660E-02 rms(broyden)= 0.31657E-02
rms(prec ) = 0.35099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
23.5060 11.9319 4.2037 2.5610 1.7090 1.7090 1.9958 1.9958 2.0767 1.4569
1.4569 1.0493 1.0493 0.9066 0.6852 0.6852 0.6993 0.6993 0.6075 0.6075
0.5629 0.5629 0.4737 0.4363 0.3754 0.1441 0.3583 0.3405 0.1653 0.1686
0.1725 0.1926 0.1971 0.2072 0.3139 0.2963 0.2851 0.2851 0.2681 0.2525
0.2419 0.2439 0.2465 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.19160282
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403535.17339162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.45878594
PAW double counting = 60828.97832525 -59207.08718077
entropy T*S EENTRO = -0.00150665
eigenvalues EBANDS = -2493.43974287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58211591 eV
energy without entropy = -415.58060926 energy(sigma->0) = -415.58161370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6697
total energy-change (2. order) :-0.5774653E-03 (-0.1180559E-05)
number of electron 674.0000009 magnetization -0.0043736
augmentation part 200.1425391 magnetization 0.0057574
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.176401 electrons x Angstroem
Tr[quadrupol] -14370.623526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000910 eV
added-field ion interaction -17.813504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24755E-02 rms(broyden)= 0.24752E-02
rms(prec ) = 0.30309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
17.0067 11.1155 4.2155 2.7054 1.6647 1.6647 1.8314 1.6299 1.6299 1.2309
1.2309 1.0504 0.8401 0.6439 0.6439 0.6883 0.6883 0.5581 0.5581 0.5132
0.1415 0.4072 0.3742 0.3742 0.3496 0.1638 0.1677 0.1727 0.1928 0.1974
0.3238 0.3140 0.2948 0.2806 0.2675 0.2517 0.2413 0.2443 0.2443 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.83790078
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403536.10488998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.45990444
PAW double counting = 60828.65091599 -59206.75912057
entropy T*S EENTRO = -0.00151051
eigenvalues EBANDS = -2492.15688550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58269338 eV
energy without entropy = -415.58118287 energy(sigma->0) = -415.58218988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6676
total energy-change (2. order) :-0.3076553E-03 (-0.1165433E-05)
number of electron 674.0000009 magnetization -0.0058265
augmentation part 200.1426959 magnetization -0.0017332
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.179670 electrons x Angstroem
Tr[quadrupol] -14370.690159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000944 eV
added-field ion interaction -17.607590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13071E-02 rms(broyden)= 0.13066E-02
rms(prec ) = 0.15803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
16.9409 11.7333 4.2514 2.7043 1.6571 1.6571 1.8837 1.6548 1.6548 1.2115
1.2115 0.9876 0.9876 0.6458 0.6458 0.7135 0.7135 0.5738 0.5427 0.5427
0.5020 0.3860 0.3860 0.1400 0.3644 0.3493 0.1633 0.1676 0.1724 0.1931
0.1978 0.3199 0.3071 0.2949 0.2773 0.2672 0.2499 0.2450 0.2450 0.2414
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.04378074
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403537.22898138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46171481
PAW double counting = 60828.47147948 -59206.57913874
entropy T*S EENTRO = -0.00149983
eigenvalues EBANDS = -2491.24134808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58300103 eV
energy without entropy = -415.58150120 energy(sigma->0) = -415.58250109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6161
total energy-change (2. order) :-0.4501404E-03 (-0.3973717E-06)
number of electron 674.0000009 magnetization -0.0089513
augmentation part 200.1425673 magnetization -0.0052081
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.180686 electrons x Angstroem
Tr[quadrupol] -14370.724844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000955 eV
added-field ion interaction -17.167983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12987E-02 rms(broyden)= 0.12983E-02
rms(prec ) = 0.16666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
17.2797 11.8305 4.3986 2.7019 1.6971 1.6971 1.8547 1.4995 1.4995 1.4890
1.4890 1.0896 1.0896 0.6324 0.6324 0.7200 0.7200 0.6147 0.6147 0.5734
0.5091 0.1326 0.3989 0.3989 0.3616 0.3616 0.3421 0.1634 0.1676 0.1730
0.1971 0.1930 0.3155 0.2949 0.2932 0.2680 0.2666 0.2522 0.2436 0.2436
0.2414 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.48337647
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403537.52433354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46197323
PAW double counting = 60828.45700777 -59206.56443841
entropy T*S EENTRO = -0.00150890
eigenvalues EBANDS = -2491.38651976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58345117 eV
energy without entropy = -415.58194227 energy(sigma->0) = -415.58294821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6032
total energy-change (2. order) :-0.2573079E-03 (-0.2467337E-06)
number of electron 674.0000009 magnetization -0.0141906
augmentation part 200.1424732 magnetization -0.0105123
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.181700 electrons x Angstroem
Tr[quadrupol] -14370.767681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction -16.722258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90659E-03 rms(broyden)= 0.90600E-03
rms(prec ) = 0.11322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
17.2689 11.7751 4.5938 2.6950 1.7200 1.7200 1.9752 1.5569 1.5569 1.6533
1.2317 1.2317 1.2219 0.6582 0.6582 0.7536 0.7272 0.7272 0.5887 0.5887
0.5662 0.5183 0.1224 0.3911 0.3797 0.3643 0.3524 0.1638 0.1675 0.1731
0.1930 0.1973 0.3192 0.3144 0.2948 0.2803 0.2292 0.2643 0.2420 0.2420
0.2472 0.2459 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.92909131
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403537.94298932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46253497
PAW double counting = 60828.45797649 -59206.56595811
entropy T*S EENTRO = -0.00151004
eigenvalues EBANDS = -2491.41384576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58370848 eV
energy without entropy = -415.58219845 energy(sigma->0) = -415.58320514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5333
total energy-change (2. order) :-0.3069621E-03 (-0.3286676E-06)
number of electron 674.0000009 magnetization -0.0138002
augmentation part 200.1425175 magnetization -0.0096016
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.182976 electrons x Angstroem
Tr[quadrupol] -14370.813201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000979 eV
added-field ion interaction -16.293781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80289E-03 rms(broyden)= 0.80222E-03
rms(prec ) = 0.83475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
17.2226 11.8067 4.6293 2.6919 1.7363 1.7363 2.0510 1.8009 1.5760 1.5760
1.2902 1.2902 1.0798 0.8750 0.6408 0.6408 0.7335 0.7335 0.6080 0.6080
0.5627 0.5005 0.5005 0.1244 0.3874 0.3729 0.3668 0.3500 0.1636 0.1675
0.1730 0.1931 0.1973 0.3200 0.3081 0.2947 0.2274 0.2787 0.2670 0.2617
0.2422 0.2422 0.2468 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.35755407
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403538.42115177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46296269
PAW double counting = 60828.44760908 -59206.55624021
entropy T*S EENTRO = -0.00151067
eigenvalues EBANDS = -2491.36423060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58401544 eV
energy without entropy = -415.58250477 energy(sigma->0) = -415.58351189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5889
total energy-change (2. order) :-0.1159341E-03 (-0.3320450E-06)
number of electron 674.0000009 magnetization -0.0115373
augmentation part 200.1426040 magnetization -0.0076522
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.180474 electrons x Angstroem
Tr[quadrupol] -14371.286524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000953 eV
added-field ion interaction -6.917054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25967E-02 rms(broyden)= 0.25964E-02
rms(prec ) = 0.37891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
12.6760 9.0816 4.2999 2.3225 2.3225 1.5173 1.5173 1.9700 1.9700 1.3686
0.7102 0.7102 0.8973 0.8973 0.8490 0.0326 0.5862 0.5862 0.5862 0.5862
0.5529 0.1636 0.1673 0.1732 0.1931 0.3812 0.3812 0.3478 0.3478 0.3370
0.3187 0.3078 0.2921 0.2783 0.2658 0.2381 0.2381 0.2417 0.2477 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73430770
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403538.59228538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46311744
PAW double counting = 60828.49677745 -59206.60582794
entropy T*S EENTRO = -0.00150135
eigenvalues EBANDS = -2500.56971128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58413138 eV
energy without entropy = -415.58263003 energy(sigma->0) = -415.58363093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3893
total energy-change (2. order) : 0.1293560E-04 (-0.8237380E-07)
number of electron 674.0000009 magnetization -0.0112226
augmentation part 200.1426097 magnetization -0.0079223
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.179103 electrons x Angstroem
Tr[quadrupol] -14371.531601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000938 eV
added-field ion interaction -2.055131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32747E-02 rms(broyden)= 0.32745E-02
rms(prec ) = 0.48432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
12.7140 9.1583 4.3778 1.5227 1.5227 2.2313 2.2313 2.0095 2.0095 1.3991
0.9042 0.9042 0.7046 0.7046 0.8452 0.6222 0.6222 0.0032 0.5862 0.5862
0.5700 0.5700 0.3798 0.3798 0.3456 0.3456 0.1635 0.1673 0.1732 0.1930
0.3191 0.3074 0.2929 0.2785 0.2658 0.2594 0.2321 0.2369 0.2416 0.2451
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59624558
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403538.59003519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46314686
PAW double counting = 60828.52439563 -59206.63347307
entropy T*S EENTRO = -0.00150093
eigenvalues EBANDS = -2505.43388931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58411844 eV
energy without entropy = -415.58261751 energy(sigma->0) = -415.58361813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4082
total energy-change (2. order) :-0.2229294E-04 (-0.8012575E-07)
number of electron 674.0000009 magnetization -0.0098594
augmentation part 200.1426183 magnetization -0.0066060
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.178450 electrons x Angstroem
Tr[quadrupol] -14371.641238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000932 eV
added-field ion interaction 0.082061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41372E-02 rms(broyden)= 0.41371E-02
rms(prec ) = 0.61305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
12.7052 9.1609 4.3744 2.4772 2.1721 2.1721 1.5567 1.5567 1.8844 1.3885
0.9561 0.9561 0.9023 0.7195 0.7195 0.6267 0.6267 0.5962 0.5962 0.5714
0.5714 0.0238 0.3943 0.3943 0.3807 0.3607 0.1636 0.1673 0.1732 0.3357
0.1930 0.3190 0.3089 0.2930 0.2784 0.2658 0.2579 0.2356 0.2356 0.2473
0.2440 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73344357
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403538.60387373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46319452
PAW double counting = 60828.53345080 -59206.64251297
entropy T*S EENTRO = -0.00149852
eigenvalues EBANDS = -2507.55733639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58414074 eV
energy without entropy = -415.58264222 energy(sigma->0) = -415.58364123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) : 0.4612069E-05 (-0.1418094E-07)
number of electron 674.0000009 magnetization -0.0098594
augmentation part 200.1426183 magnetization -0.0066060
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.179437 electrons x Angstroem
Tr[quadrupol] -14371.700566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000942 eV
added-field ion interaction 1.153253 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80462590
Ewald energy TEWEN = 353599.54035866
-Hartree energ DENC = -403538.68014992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46323586
PAW double counting = 60828.55126847 -59206.66058935
entropy T*S EENTRO = -0.00150433
eigenvalues EBANDS = -2508.55201473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58413612 eV
energy without entropy = -415.58263179 energy(sigma->0) = -415.58363468
--------------------------------------------------------------------------------------------------------
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 -73.8415 2 -73.8307 3 -73.8353 4 -73.8448 5 -73.8408
6 -73.8436 7 -73.8397 8 -73.8428 9 -73.8491 10 -73.8303
11 -73.8411 12 -73.8286 13 -73.8457 14 -73.8400 15 -73.8459
16 -73.8361 17 -74.3535 18 -74.3669 19 -74.3500 20 -74.3545
21 -74.3520 22 -74.3629 23 -74.3461 24 -74.3711 25 -74.3565
26 -74.3540 27 -74.3584 28 -74.3520 29 -74.3655 30 -74.3611
31 -74.3601 32 -74.3648 33 -74.3724 34 -74.3524 35 -74.3810
36 -74.3580 37 -74.3508 38 -74.3441 39 -74.3551 40 -74.3558
41 -74.3550 42 -74.3515 43 -74.3590 44 -74.3532 45 -74.3387
46 -74.3552 47 -74.3811 48 -74.3458 49 -73.8461 50 -73.8244
51 -73.8714 52 -73.8380 53 -73.9010 54 -73.8101 55 -73.8519
56 -73.8422 57 -73.8383 58 -73.8358 59 -73.8373 60 -73.8393
61 -73.8480 62 -73.8938 63 -73.8215 64 -73.8408 65 -38.8306
66 -38.9318 67 -39.2558 68 -39.8897 69 -75.6663 70 -76.1865
71 -76.5283 72 -76.6764 73 -95.2167
E-fermi : -0.1894 XC(G=0): -5.1435 alpha+bet : -5.3821
Fermi energy: -0.1893709476
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.7546 1.00000
2 -20.7074 1.00000
3 -20.5813 1.00000
4 -18.8627 1.00000
5 -12.0015 1.00000
6 -9.7871 1.00000
7 -8.7798 1.00000
8 -8.4168 1.00000
9 -8.3741 1.00000
10 -7.9502 1.00000
11 -7.9468 1.00000
12 -7.9451 1.00000
13 -7.9443 1.00000
14 -7.9420 1.00000
15 -7.9390 1.00000
16 -7.3809 1.00000
17 -7.2783 1.00000
18 -7.2453 1.00000
19 -7.0174 1.00000
20 -7.0156 1.00000
21 -7.0130 1.00000
22 -6.8765 1.00000
23 -6.8737 1.00000
24 -6.8730 1.00000
25 -6.8671 1.00000
26 -6.8565 1.00000
27 -6.8535 1.00000
28 -6.8524 1.00000
29 -6.8509 1.00000
30 -6.8486 1.00000
31 -6.4589 1.00000
32 -6.4132 1.00000
33 -6.4117 1.00000
34 -6.4102 1.00000
35 -6.1340 1.00000
36 -6.1204 1.00000
37 -6.1125 1.00000
38 -6.1110 1.00000
39 -6.1070 1.00000
40 -6.1054 1.00000
41 -6.1036 1.00000
42 -6.1018 1.00000
43 -6.0996 1.00000
44 -6.0990 1.00000
45 -6.0976 1.00000
46 -6.0943 1.00000
47 -6.0938 1.00000
48 -6.0893 1.00000
49 -6.0891 1.00000
50 -6.0200 1.00000
51 -6.0081 1.00000
52 -6.0032 1.00000
53 -5.9518 1.00000
54 -5.9439 1.00000
55 -5.9420 1.00000
56 -5.9391 1.00000
57 -5.9382 1.00000
58 -5.9345 1.00000
59 -5.9312 1.00000
60 -5.7831 1.00000
61 -5.7510 1.00000
62 -5.7473 1.00000
63 -5.7450 1.00000
64 -5.7398 1.00000
65 -5.7330 1.00000
66 -5.6264 1.00000
67 -5.6236 1.00000
68 -5.6198 1.00000
69 -5.6185 1.00000
70 -5.6157 1.00000
71 -5.6143 1.00000
72 -5.3311 1.00000
73 -5.2751 1.00000
74 -5.2728 1.00000
75 -5.2707 1.00000
76 -5.2692 1.00000
77 -5.2684 1.00000
78 -5.2434 1.00000
79 -5.1817 1.00000
80 -5.1752 1.00000
81 -5.1356 1.00000
82 -5.1249 1.00000
83 -5.1192 1.00000
84 -5.1095 1.00000
85 -5.1067 1.00000
86 -5.1053 1.00000
87 -5.0877 1.00000
88 -5.0717 1.00000
89 -5.0691 1.00000
90 -5.0661 1.00000
91 -5.0650 1.00000
92 -5.0643 1.00000
93 -5.0345 1.00000
94 -4.6794 1.00000
95 -4.6722 1.00000
96 -4.6670 1.00000
97 -4.6552 1.00000
98 -4.6548 1.00000
99 -4.6502 1.00000
100 -4.6112 1.00000
101 -4.6095 1.00000
102 -4.6042 1.00000
103 -4.6040 1.00000
104 -4.5998 1.00000
105 -4.5977 1.00000
106 -4.5965 1.00000
107 -4.5940 1.00000
108 -4.5938 1.00000
109 -4.5917 1.00000
110 -4.5867 1.00000
111 -4.5683 1.00000
112 -4.4785 1.00000
113 -4.4702 1.00000
114 -4.4655 1.00000
115 -4.4638 1.00000
116 -4.4635 1.00000
117 -4.4599 1.00000
118 -4.3457 1.00000
119 -4.2007 1.00000
120 -4.1803 1.00000
121 -4.1787 1.00000
122 -4.1758 1.00000
123 -4.1665 1.00000
124 -4.1636 1.00000
125 -4.1603 1.00000
126 -4.1568 1.00000
127 -4.1164 1.00000
128 -4.0933 1.00000
129 -4.0919 1.00000
130 -4.0807 1.00000
131 -4.0483 1.00000
132 -4.0285 1.00000
133 -4.0210 1.00000
134 -4.0164 1.00000
135 -4.0146 1.00000
136 -4.0075 1.00000
137 -4.0063 1.00000
138 -3.8892 1.00000
139 -3.8731 1.00000
140 -3.8725 1.00000
141 -3.8721 1.00000
142 -3.8672 1.00000
143 -3.8579 1.00000
144 -3.8560 1.00000
145 -3.8523 1.00000
146 -3.8516 1.00000
147 -3.7407 1.00000
148 -3.7389 1.00000
149 -3.6792 1.00000
150 -3.6438 1.00000
151 -3.6409 1.00000
152 -3.6351 1.00000
153 -3.6328 1.00000
154 -3.6307 1.00000
155 -3.6065 1.00000
156 -3.5471 1.00000
157 -3.5402 1.00000
158 -3.5366 1.00000
159 -3.4399 1.00000
160 -3.3871 1.00000
161 -3.3860 1.00000
162 -3.3838 1.00000
163 -3.3817 1.00000
164 -3.3759 1.00000
165 -3.3749 1.00000
166 -3.2909 1.00000
167 -3.2806 1.00000
168 -3.2783 1.00000
169 -3.2763 1.00000
170 -3.2693 1.00000
171 -3.2634 1.00000
172 -3.2588 1.00000
173 -3.2432 1.00000
174 -3.2192 1.00000
175 -3.2086 1.00000
176 -3.2044 1.00000
177 -3.1955 1.00000
178 -3.1927 1.00000
179 -3.1912 1.00000
180 -3.1867 1.00000
181 -3.1861 1.00000
182 -3.1844 1.00000
183 -3.1801 1.00000
184 -3.1775 1.00000
185 -3.1756 1.00000
186 -3.1752 1.00000
187 -3.1713 1.00000
188 -3.1673 1.00000
189 -3.1644 1.00000
190 -3.1611 1.00000
191 -3.1573 1.00000
192 -3.1548 1.00000
193 -3.1423 1.00000
194 -3.0663 1.00000
195 -3.0558 1.00000
196 -3.0480 1.00000
197 -3.0429 1.00000
198 -3.0407 1.00000
199 -3.0310 1.00000
200 -3.0178 1.00000
201 -2.9919 1.00000
202 -2.9842 1.00000
203 -2.9783 1.00000
204 -2.9758 1.00000
205 -2.9648 1.00000
206 -2.9398 1.00000
207 -2.9269 1.00000
208 -2.8950 1.00000
209 -2.8947 1.00000
210 -2.8831 1.00000
211 -2.8672 1.00000
212 -2.8576 1.00000
213 -2.8556 1.00000
214 -2.8471 1.00000
215 -2.8218 1.00000
216 -2.7419 1.00000
217 -2.5689 1.00000
218 -2.4849 1.00000
219 -2.4829 1.00000
220 -2.4752 1.00000
221 -2.4729 1.00000
222 -2.4689 1.00000
223 -2.4668 1.00000
224 -2.4207 1.00000
225 -2.4180 1.00000
226 -2.4127 1.00000
227 -2.4124 1.00000
228 -2.4081 1.00000
229 -2.4059 1.00000
230 -2.3577 1.00000
231 -2.3520 1.00000
232 -2.3457 1.00000
233 -2.2994 1.00000
234 -2.2855 1.00000
235 -2.2649 1.00000
236 -2.2115 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
------------------------ 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) -37.70666
E6 (eV) : -19.9375
E8 (eV) : -17.7691
% 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 389172.53835388473.48312************ -416.75463 -168.83238 15.73706
Hartree399437.28583398924.08828************ -285.80821 -152.75791 36.29839
E(xc) -2989.58239 -2990.13855 -3008.11490 -0.57259 -0.19593 -0.13829
Local ************************806709.28627 685.39285 320.93855 -56.72314
n-local 309.45157 303.93908 242.47814 0.57749 1.87505 1.60338
augment 3335.43163 3337.77506 3449.48131 0.62384 -0.94802 -0.40453
Kinetic 9853.04731 9870.29410 10142.79415 17.98798 -1.03830 4.20509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67886 -39.60918 -26.71585 0.02256 0.01216 -0.01516
-------------------------------------------------------------------------------------
Total -70.46987 -67.53857 -7.19979 1.46931 -0.94678 0.56279
in kB -36.50741 -34.98883 -3.72990 0.76119 -0.49049 0.29156
external pressure = -25.08 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
-----------------------------------------------------------------------------------------------
-.557E+00 0.299E+00 0.287E+04 0.542E+00 -.266E+00 -.287E+04 0.138E-01 -.385E-01 -.102E+01 0.216E-02 0.160E-02 0.566E-01
0.409E+00 -.717E+00 0.287E+04 -.402E+00 0.714E+00 -.287E+04 -.938E-02 0.166E-02 -.990E+00 0.523E-02 -.876E-03 0.548E-01
0.132E+00 -.533E+00 0.287E+04 -.110E+00 0.549E+00 -.287E+04 -.276E-01 -.164E-01 -.103E+01 0.501E-02 -.724E-03 0.547E-01
0.111E+01 -.176E+01 0.287E+04 -.111E+01 0.176E+01 -.287E+04 -.862E-02 -.218E-02 -.103E+01 0.239E-02 0.603E-03 0.532E-01
0.796E+00 0.163E+01 0.287E+04 -.805E+00 -.161E+01 -.287E+04 0.142E-01 -.275E-01 -.104E+01 -.328E-03 0.380E-02 0.554E-01
0.544E+00 0.112E+01 0.287E+04 -.532E+00 -.111E+01 -.287E+04 -.882E-02 -.176E-01 -.108E+01 -.249E-03 0.243E-02 0.533E-01
-.677E+00 0.226E+01 0.287E+04 0.681E+00 -.223E+01 -.287E+04 -.638E-02 -.370E-01 -.105E+01 0.156E-02 0.272E-02 0.552E-01
0.145E+01 0.464E+00 0.287E+04 -.144E+01 -.462E+00 -.287E+04 -.715E-02 0.224E-02 -.104E+01 0.277E-02 0.116E-02 0.539E-01
-.264E+00 -.199E+01 0.287E+04 0.267E+00 0.199E+01 -.287E+04 0.693E-02 -.496E-02 -.102E+01 -.525E-02 -.552E-03 0.532E-01
-.748E-01 -.104E+01 0.288E+04 0.521E-01 0.106E+01 -.287E+04 0.324E-01 -.219E-01 -.102E+01 -.531E-02 0.755E-03 0.546E-01
-.141E+01 -.907E+00 0.287E+04 0.139E+01 0.903E+00 -.287E+04 0.238E-01 0.610E-02 -.991E+00 -.238E-02 -.215E-02 0.552E-01
0.367E+00 -.150E+01 0.288E+04 -.366E+00 0.153E+01 -.288E+04 0.454E-02 -.245E-01 -.102E+01 -.184E-02 -.148E-02 0.526E-01
-.144E+01 0.100E+01 0.287E+04 0.144E+01 -.101E+01 -.287E+04 0.359E-02 0.113E-01 -.106E+01 -.288E-02 -.129E-02 0.537E-01
-.793E+00 0.138E+01 0.288E+04 0.800E+00 -.136E+01 -.287E+04 -.899E-02 -.182E-01 -.104E+01 0.650E-03 -.204E-02 0.540E-01
-.581E+00 0.812E+00 0.287E+04 0.579E+00 -.819E+00 -.287E+04 0.221E-02 0.776E-02 -.989E+00 0.350E-03 -.286E-02 0.551E-01
0.786E+00 0.796E+00 0.288E+04 -.787E+00 -.777E+00 -.288E+04 0.558E-02 -.170E-01 -.104E+01 -.188E-02 -.109E-02 0.543E-01
0.433E+00 -.200E+01 0.106E+04 -.435E+00 0.202E+01 -.106E+04 0.875E-02 -.176E-01 -.373E+00 -.409E-02 -.136E-02 0.170E+00
-.186E+01 0.497E+00 0.107E+04 0.186E+01 -.474E+00 -.107E+04 -.290E-02 -.299E-01 -.431E+00 0.145E-02 0.439E-02 0.172E+00
-.251E+01 -.256E+01 0.107E+04 0.251E+01 0.259E+01 -.107E+04 -.523E-02 -.367E-01 -.371E+00 0.599E-02 -.101E-02 0.171E+00
0.380E+01 0.773E+00 0.107E+04 -.379E+01 -.737E+00 -.107E+04 -.255E-02 -.370E-01 -.324E+00 -.422E-02 0.601E-03 0.171E+00
-.267E+00 0.137E+01 0.106E+04 0.267E+00 -.137E+01 -.106E+04 0.507E-03 0.126E-01 -.382E+00 0.381E-03 -.283E-02 0.170E+00
0.295E+01 0.402E+01 0.106E+04 -.290E+01 -.402E+01 -.106E+04 -.538E-01 0.451E-03 -.407E+00 0.193E-03 -.858E-03 0.172E+00
0.552E+00 -.155E+01 0.107E+04 -.532E+00 0.157E+01 -.107E+04 -.301E-01 -.167E-01 -.354E+00 0.549E-02 0.617E-03 0.172E+00
0.133E+01 0.230E+01 0.106E+04 -.126E+01 -.229E+01 -.106E+04 -.703E-01 -.145E-02 -.440E+00 0.196E-02 0.460E-02 0.172E+00
-.343E+01 0.473E+00 0.108E+04 0.340E+01 -.431E+00 -.108E+04 0.190E-01 -.430E-01 -.393E+00 0.406E-02 0.476E-03 0.171E+00
-.628E+00 -.547E+01 0.107E+04 0.627E+00 0.548E+01 -.107E+04 0.136E-02 -.519E-02 -.338E+00 0.386E-02 -.139E-02 0.171E+00
0.142E+01 0.740E+00 0.108E+04 -.142E+01 -.743E+00 -.108E+04 0.525E-03 0.103E-01 -.327E+00 -.127E-02 -.315E-02 0.170E+00
0.254E+01 -.506E+01 0.107E+04 -.255E+01 0.506E+01 -.107E+04 0.103E-01 0.629E-02 -.352E+00 -.577E-02 -.173E-02 0.170E+00
-.280E+01 0.356E+01 0.106E+04 0.279E+01 -.357E+01 -.106E+04 0.936E-02 0.873E-02 -.396E+00 -.346E-03 0.379E-02 0.171E+00
-.236E+00 0.504E+00 0.106E+04 0.220E+00 -.523E+00 -.106E+04 0.266E-01 0.204E-01 -.422E+00 -.560E-02 -.184E-02 0.169E+00
-.100E+01 0.525E+01 0.107E+04 0.958E+00 -.526E+01 -.107E+04 0.476E-01 0.629E-02 -.417E+00 -.181E-02 -.160E-02 0.170E+00
0.469E-01 -.275E+01 0.105E+04 -.435E-01 0.266E+01 -.105E+04 -.143E-02 0.932E-01 -.505E+00 -.263E-03 0.136E-02 0.171E+00
0.889E+01 0.173E+02 -.746E+03 -.885E+01 -.173E+02 0.745E+03 -.392E-01 0.259E-02 0.280E+00 -.262E-02 -.266E-02 0.169E+00
0.146E+02 -.536E+01 -.733E+03 -.147E+02 0.536E+01 0.733E+03 0.186E-01 0.117E-01 0.382E+00 -.500E-02 -.257E-02 0.170E+00
0.978E+01 0.952E+01 -.766E+03 -.981E+01 -.951E+01 0.766E+03 0.302E-01 -.542E-02 0.381E+00 -.765E-03 0.120E-02 0.169E+00
0.271E+01 -.372E+01 -.765E+03 -.273E+01 0.368E+01 0.764E+03 0.306E-01 0.350E-01 0.418E+00 -.259E-02 0.599E-03 0.168E+00
0.248E+01 0.137E+02 -.779E+03 -.246E+01 -.137E+02 0.779E+03 -.132E-01 0.145E-01 0.375E+00 -.371E-02 -.239E-02 0.168E+00
-.384E+01 -.556E+01 -.781E+03 0.383E+01 0.555E+01 0.781E+03 0.109E-01 0.847E-02 0.401E+00 0.541E-03 -.206E-02 0.167E+00
0.264E+01 0.631E+01 -.782E+03 -.264E+01 -.634E+01 0.781E+03 0.214E-02 0.189E-01 0.391E+00 0.153E-02 -.430E-03 0.168E+00
0.704E+01 -.617E+01 -.773E+03 -.702E+01 0.623E+01 0.773E+03 -.178E-01 -.684E-01 0.405E+00 -.625E-02 -.251E-02 0.169E+00
-.155E+02 -.740E+01 -.747E+03 0.155E+02 0.739E+01 0.746E+03 -.180E-01 0.167E-01 0.408E+00 0.535E-02 0.161E-02 0.167E+00
-.833E+01 0.140E+02 -.742E+03 0.842E+01 -.140E+02 0.742E+03 -.972E-01 0.206E-01 0.449E+00 0.888E-03 0.113E-02 0.168E+00
-.247E+01 -.829E+01 -.719E+03 0.246E+01 0.831E+01 0.719E+03 0.119E-01 -.195E-01 0.320E+00 0.224E-02 -.139E-02 0.169E+00
-.931E+01 0.530E+01 -.771E+03 0.930E+01 -.538E+01 0.770E+03 -.791E-02 0.927E-01 0.421E+00 0.255E-02 0.502E-02 0.168E+00
-.667E+01 -.153E+02 -.756E+03 0.666E+01 0.153E+02 0.755E+03 0.617E-02 -.846E-01 0.441E+00 0.608E-02 0.322E-03 0.169E+00
-.175E+01 -.143E+01 -.786E+03 0.173E+01 0.143E+01 0.786E+03 0.171E-01 -.442E-02 0.375E+00 0.359E-02 0.319E-02 0.170E+00
0.368E+01 -.189E+02 -.773E+03 -.368E+01 0.188E+02 0.772E+03 0.437E-02 0.823E-01 0.224E+00 -.366E-03 -.342E-03 0.170E+00
-.323E+01 0.605E+01 -.783E+03 0.325E+01 -.604E+01 0.783E+03 -.192E-01 -.296E-02 0.379E+00 -.140E-02 0.138E-02 0.169E+00
0.109E+02 0.586E+02 -.243E+04 -.108E+02 -.592E+02 0.242E+04 -.511E-01 0.523E+00 0.146E+01 -.117E-02 -.158E-02 0.558E-01
0.257E+02 0.591E+02 -.260E+04 -.257E+02 -.592E+02 0.260E+04 0.327E-03 0.181E+00 0.970E+00 -.145E-02 -.164E-02 0.527E-01
0.678E+02 0.566E+02 -.250E+04 -.683E+02 -.575E+02 0.250E+04 0.529E+00 0.853E+00 0.225E+01 -.262E-02 -.104E-02 0.552E-01
-.102E+02 0.661E+02 -.258E+04 0.102E+02 -.661E+02 0.258E+04 -.244E-01 0.589E-01 0.880E+00 -.144E-02 -.114E-02 0.540E-01
0.219E+02 -.821E+02 -.246E+04 -.216E+02 0.830E+02 0.245E+04 -.337E+00 -.850E+00 0.229E+01 -.220E-02 -.406E-03 0.566E-01
0.117E+02 -.241E+02 -.262E+04 -.118E+02 0.242E+02 0.262E+04 0.633E-01 -.810E-01 0.884E+00 -.224E-02 -.979E-03 0.550E-01
0.523E+02 -.278E+02 -.257E+04 -.527E+02 0.281E+02 0.257E+04 0.388E+00 -.239E+00 0.121E+01 -.327E-02 -.749E-03 0.553E-01
0.882E+01 0.726E+01 -.264E+04 -.884E+01 -.722E+01 0.264E+04 0.189E-01 -.221E-01 0.966E+00 -.203E-02 -.198E-02 0.524E-01
0.114E+02 0.176E+02 -.264E+04 -.115E+02 -.177E+02 0.264E+04 0.490E-01 0.117E+00 0.961E+00 0.132E-02 0.135E-02 0.525E-01
-.105E+01 0.119E+02 -.261E+04 0.943E+00 -.119E+02 0.261E+04 0.979E-01 0.203E-01 0.987E+00 0.794E-03 0.182E-02 0.517E-01
-.275E+02 0.189E+02 -.263E+04 0.275E+02 -.190E+02 0.263E+04 0.962E-02 0.412E-01 0.940E+00 0.158E-02 0.165E-02 0.536E-01
-.772E+02 0.218E+02 -.252E+04 0.774E+02 -.219E+02 0.252E+04 -.176E+00 0.150E+00 0.693E+00 0.298E-02 0.149E-02 0.526E-01
-.132E+02 -.227E+02 -.263E+04 0.132E+02 0.228E+02 0.263E+04 -.405E-01 -.574E-01 0.955E+00 0.273E-02 0.683E-04 0.521E-01
-.453E+02 -.826E+02 -.247E+04 0.456E+02 0.826E+02 0.247E+04 -.346E+00 -.166E-01 0.337E+00 0.353E-02 0.106E-02 0.560E-01
-.690E+01 -.516E+02 -.262E+04 0.696E+01 0.517E+02 0.262E+04 -.589E-01 -.160E+00 0.957E+00 0.155E-02 0.124E-02 0.546E-01
-.353E+02 -.288E+02 -.261E+04 0.354E+02 0.289E+02 0.261E+04 -.537E-01 -.489E-01 0.954E+00 0.205E-02 0.747E-03 0.510E-01
-.127E+02 0.248E+02 -.229E+03 0.120E+02 -.243E+02 0.227E+03 0.104E+01 -.121E+01 0.437E+01 -.422E-04 0.133E-03 -.444E-02
-.482E+02 -.334E+02 -.252E+03 0.515E+02 0.352E+02 0.248E+03 -.291E+01 -.160E+01 0.493E+01 0.119E-03 0.197E-03 -.369E-02
-.301E+02 0.323E+02 -.314E+03 0.363E+02 -.352E+02 0.316E+03 -.645E+01 0.328E+01 -.276E+01 -.506E-03 0.217E-03 -.451E-02
0.201E+02 -.913E+02 -.331E+03 -.203E+02 0.986E+02 0.334E+03 0.101E+00 -.756E+01 -.275E+01 -.113E-03 -.409E-03 -.462E-02
-.467E+02 -.139E+03 -.169E+04 0.240E+02 0.137E+03 0.170E+04 0.222E+02 0.221E+01 -.107E+02 0.567E-04 0.914E-04 -.247E-01
0.170E+03 -.251E+01 -.181E+04 -.200E+03 -.190E+02 0.179E+04 0.308E+02 0.217E+02 0.219E+02 -.557E-03 0.462E-03 -.265E-01
-.196E+03 0.238E+03 -.166E+04 0.220E+03 -.265E+03 0.167E+04 -.250E+02 0.274E+02 -.881E+01 -.114E-02 0.147E-02 -.265E-01
0.252E+03 0.446E+01 -.166E+04 -.299E+03 -.138E+01 0.166E+04 0.476E+02 -.423E+01 -.153E+01 0.121E-02 0.273E-03 -.283E-01
-.168E+03 -.655E+02 -.174E+04 0.170E+03 0.736E+02 0.175E+04 -.218E+01 -.780E+01 -.155E+02 -.845E-03 0.396E-03 -.278E-01
-----------------------------------------------------------------------------------------------
-.652E+02 -.326E+02 0.273E+01 -.568E-12 0.128E-12 -.330E-10 0.652E+02 0.326E+02 -.976E+01 -.162E-02 0.291E-02 0.701E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00158 6.36623 0.02017 0.001710 -0.003819 -0.003706
9.61843 8.76680 0.01575 0.003353 -0.002394 0.005459
8.23232 6.36706 0.02048 -0.000826 -0.001091 -0.016502
6.84432 8.76718 0.02699 0.000320 -0.002336 -0.006497
12.38650 3.96469 0.02123 0.005170 -0.001807 -0.001807
11.00359 1.56244 0.03066 0.002532 -0.000590 0.000278
9.61778 3.96466 0.02331 -0.000937 -0.001796 -0.012078
2.68861 1.56517 0.02081 -0.001127 0.005132 -0.004150
15.15966 8.76655 0.03146 0.003960 -0.002463 0.000247
13.77158 6.36768 0.01687 0.004298 -0.002621 -0.002922
12.38687 8.76608 0.02272 0.003126 -0.000580 0.006072
5.45862 6.36675 0.01693 0.003267 -0.004203 -0.008246
8.23067 1.56239 0.02681 0.001703 0.001827 -0.002969
6.84664 3.96361 0.02082 -0.001704 0.001222 -0.004529
5.45973 1.56323 0.02577 0.001380 -0.002330 -0.006380
4.07303 3.96397 0.01690 0.002624 0.001536 -0.012010
12.38737 7.16131 2.31775 0.002757 -0.002567 -0.006599
11.00332 4.75772 2.31824 0.000383 -0.001918 -0.015132
9.61825 7.16446 2.31461 -0.003235 -0.001416 -0.005179
13.77332 4.76026 2.30756 0.005109 -0.000258 0.000143
11.00323 9.56069 2.32343 0.000240 0.002416 -0.000664
4.07712 2.36119 2.31961 -0.007624 -0.002971 -0.020741
8.23491 9.56574 2.31478 -0.003701 0.004922 -0.011115
12.39289 2.35714 2.32186 -0.000005 0.005555 0.004362
8.23230 4.76014 2.31246 -0.003783 0.000003 -0.003823
6.84334 7.16140 2.31398 0.004401 -0.001153 0.000004
5.45868 4.75865 2.30727 -0.001114 0.004420 -0.011046
15.15990 7.15912 2.31718 0.002977 -0.000518 -0.003421
9.61914 2.35515 2.32168 -0.001605 0.005090 -0.002351
13.77284 9.56057 2.32675 0.004328 -0.000270 -0.004163
6.84549 2.35879 2.32206 0.001056 0.001238 -0.008399
16.54695 9.55486 2.33500 0.001721 -0.000892 -0.002446
5.46118 3.15252 4.57377 -0.000681 0.001416 -0.018365
4.06869 5.55241 4.55359 0.005255 0.006663 0.005355
2.68336 3.15203 4.57318 0.001410 0.004196 0.004148
12.38368 5.55054 4.56897 0.001295 0.001421 -0.009356
6.84588 0.75588 4.58695 0.004407 0.006334 -0.005445
11.00180 7.95666 4.58125 0.002186 0.001086 -0.011596
4.07282 0.75855 4.58209 -0.001490 -0.006530 -0.009358
13.77368 7.96177 4.57701 -0.000895 -0.003765 -0.001560
9.62170 5.55319 4.56650 -0.016343 0.003865 0.013105
8.24107 3.15064 4.57068 -0.013520 0.009022 0.007289
6.84567 5.55586 4.55635 -0.001679 -0.004497 0.020663
11.00537 3.14531 4.57939 -0.013874 0.018433 0.005333
8.23056 7.97095 4.56305 0.004685 -0.032403 0.022801
1.30007 0.75459 4.58690 -0.001144 -0.001742 -0.014417
5.45906 7.95062 4.59149 0.001263 -0.011601 0.004058
9.61873 0.75178 4.59099 -0.005217 0.005343 -0.004027
6.84863 3.93701 6.84320 -0.005004 0.002375 0.013811
5.45477 1.54282 6.88555 0.016694 0.018566 -0.022270
4.05047 3.93904 6.84115 0.030873 -0.011690 -0.023522
8.23084 1.54696 6.88955 -0.001756 0.007114 -0.022464
5.45456 6.34747 6.85115 -0.010045 -0.018186 0.008463
15.15350 8.75357 6.89265 0.000175 0.001850 -0.014596
13.75380 6.35860 6.84168 -0.006453 0.001313 -0.008411
12.38428 8.75437 6.88685 -0.001456 0.010759 -0.016649
2.67921 1.54473 6.88558 0.004268 -0.000727 -0.020770
12.37834 3.94914 6.87793 -0.012785 0.002822 -0.019296
10.99883 1.54794 6.89346 -0.011917 0.013311 -0.025541
9.62324 3.94708 6.87628 -0.016707 0.003947 -0.029759
9.61650 8.75736 6.88108 -0.010810 -0.016493 -0.028326
8.24416 6.36877 6.83047 -0.021129 -0.039734 0.065454
6.84646 8.75715 6.88592 0.002413 -0.016917 -0.031285
11.00225 6.35462 6.87892 -0.013769 -0.011277 -0.028255
8.35027 3.63153 9.62264 0.365365 -0.704206 2.180559
8.19889 5.40046 8.74576 0.393321 0.257973 1.011486
5.54718 4.86346 9.58102 -0.274616 0.332003 -0.138336
4.71939 6.18445 9.56199 -0.088356 -0.271193 -0.029564
7.67164 5.11086 9.58370 -0.532994 0.441462 -0.457957
4.71083 5.26458 9.21740 0.359411 0.203060 0.279258
8.64093 3.29666 10.64702 -1.582843 0.594912 -0.400958
6.29844 4.56391 11.44786 1.459154 -1.149899 0.722810
7.77926 4.49085 11.44487 -0.037448 0.356246 -2.812201
-----------------------------------------------------------------------------------
total drift: -0.000433 -0.000190 -0.022919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.2907921521 eV
energy without entropy= -453.2892878202 energy(sigma->0) = -453.29029071
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.835
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.197 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.836
43 0.366 0.274 7.197 7.838
44 0.366 0.273 7.198 7.837
45 0.366 0.273 7.201 7.840
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 0.372 0.214 7.214 7.800
50 0.375 0.213 7.204 7.792
51 0.366 0.212 7.210 7.788
52 0.375 0.214 7.202 7.792
53 0.362 0.215 7.206 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.201 7.791
60 0.376 0.216 7.208 7.800
61 0.376 0.215 7.201 7.792
62 0.382 0.226 7.212 7.820
63 0.374 0.213 7.204 7.792
64 0.375 0.215 7.203 7.793
65 0.986 0.571 0.288 1.845
66 1.112 0.645 0.306 2.063
67 1.135 0.632 0.338 2.105
68 1.168 0.617 0.345 2.130
69 0.153 0.624 0.000 0.777
70 0.148 0.637 0.000 0.785
71 0.153 0.620 0.000 0.774
72 0.155 0.620 0.000 0.775
73 0.536 0.658 0.076 1.269
--------------------------------------------------
tot 29.23 21.23 462.20 512.65
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): 5638.872
User time (sec): 4414.284
System time (sec): 1224.587
Elapsed time (sec): 5651.858
Maximum memory used (kb): 213308.
Average memory used (kb): N/A
Minor page faults: 271999
Major page faults: 7
Voluntary context switches: 3254