./iterations/neb0_image03_iter22_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 2024.09.19 02:18:03
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 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 12 2.77 4 2.77 14 2.77 19 2.80 25 2.80
26 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.80 32 2.80
26 2.81
5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.911 0.163 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.81
24 2.81
7 0.661 0.413 0.001- 5 2.77 3 2.77 14 2.77 1 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.161 0.163 0.001- 5 2.77 6 2.77 16 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.911 0.663 0.001- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 1 2.77 2 2.77 15 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 14 2.77 9 2.77 3 2.77 16 2.77 4 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 6 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 7 2.77 12 2.77 15 2.77 16 2.77 13 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.411 0.163 0.001- 11 2.77 16 2.77 2 2.77 14 2.77 13 2.77 8 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 21 2.77 30 2.77 20 2.77
28 2.77 10 2.80 1 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.77 17 2.77 29 2.77 24 2.77 44 2.77 19 2.77 25 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 25 2.77 26 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 27 2.77 22 2.77 17 2.77 18 2.77
35 2.77 16 2.80 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 37 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.245 0.246 0.080- 31 2.77 39 2.77 24 2.77 27 2.77 35 2.77 33 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.996 0.080- 39 2.76 21 2.77 46 2.77 45 2.77 24 2.77 19 2.77 32 2.77 22 2.77
26 2.78 4 2.80 8 2.80 2 2.80
24 0.995 0.246 0.080- 46 2.76 44 2.76 20 2.77 22 2.77 35 2.77 23 2.77 18 2.77 29 2.78
32 2.78 5 2.80 8 2.80 6 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77
29 2.78 14 2.80 3 2.80 7 2.80
26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 43 2.77 27 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.81
27 0.244 0.496 0.080- 34 2.76 43 2.76 28 2.77 20 2.77 22 2.77 31 2.77 33 2.77 26 2.77
25 2.77 14 2.80 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 27 2.77 20 2.77 47 2.77 26 2.77 32 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.77 48 2.77 18 2.77 30 2.77 25 2.78 32 2.78 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.494 0.246 0.080- 33 2.76 22 2.77 42 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 31 2.76 43 2.77 22 2.77 35 2.77 27 2.77 37 2.77 42 2.77 34 2.77
39 2.78 49 2.78 51 2.79 50 2.80
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.77 36 2.78
43 2.78 53 2.78 55 2.79 51 2.80
35 0.079 0.329 0.158- 51 2.76 24 2.77 22 2.77 34 2.77 33 2.77 39 2.77 36 2.77 20 2.77
46 2.78 44 2.78 58 2.79 57 2.80
36 0.828 0.579 0.158- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 55 2.77 38 2.77 35 2.77
34 2.78 40 2.78 64 2.80 58 2.80
37 0.578 0.079 0.158- 30 2.76 48 2.76 42 2.77 31 2.77 40 2.77 33 2.77 21 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78
37 2.78 56 2.79 61 2.79 64 2.80
39 0.328 0.079 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.77
55 2.78 36 2.78 56 2.80 54 2.80
41 0.578 0.578 0.158- 25 2.77 42 2.77 44 2.77 43 2.77 36 2.77 18 2.77 19 2.78 38 2.78
45 2.78 64 2.79 62 2.79 60 2.82
42 0.579 0.329 0.158- 29 2.76 48 2.76 44 2.77 41 2.77 31 2.77 37 2.77 25 2.77 43 2.77
33 2.77 49 2.78 60 2.82 52 2.83
43 0.329 0.578 0.158- 25 2.76 27 2.76 41 2.77 33 2.77 53 2.77 26 2.77 42 2.77 47 2.77
45 2.77 34 2.78 49 2.80 62 2.80
44 0.828 0.329 0.158- 24 2.76 29 2.77 42 2.77 41 2.77 36 2.77 48 2.77 46 2.77 18 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 23 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.79 61 2.80 62 2.81
46 0.078 0.079 0.158- 32 2.76 24 2.76 23 2.77 44 2.77 48 2.77 45 2.77 47 2.77 39 2.77
35 2.78 57 2.79 59 2.79 63 2.80
47 0.078 0.829 0.158- 53 2.76 26 2.77 28 2.77 32 2.77 34 2.77 45 2.77 40 2.77 43 2.77
46 2.77 48 2.78 63 2.79 54 2.80
48 0.828 0.079 0.158- 42 2.76 37 2.76 30 2.77 32 2.77 44 2.77 40 2.77 29 2.77 46 2.77
47 2.78 59 2.79 54 2.80 52 2.82
49 0.414 0.409 0.236- 52 2.75 60 2.76 50 2.77 42 2.78 33 2.78 62 2.80 51 2.80 43 2.80
53 2.80
50 0.412 0.160 0.237- 56 2.76 61 2.77 49 2.77 57 2.77 52 2.78 51 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.411 0.236- 35 2.76 58 2.77 57 2.77 50 2.78 33 2.79 55 2.79 34 2.80 53 2.80
49 2.80
52 0.662 0.162 0.238- 49 2.75 60 2.76 54 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82
42 2.83
53 0.162 0.663 0.236- 68 2.68 47 2.76 63 2.76 43 2.77 54 2.77 62 2.78 34 2.78 51 2.80
55 2.80 49 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 47 2.80
40 2.80
55 0.909 0.663 0.236- 56 2.75 64 2.75 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79
53 2.80
56 0.661 0.912 0.237- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 37 2.80
40 2.80
57 0.162 0.161 0.237- 63 2.76 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.79 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.79
36 2.80
59 0.912 0.161 0.237- 60 2.77 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.79
44 2.80
60 0.662 0.411 0.238- 49 2.76 58 2.76 52 2.76 59 2.77 64 2.77 62 2.78 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.75 63 2.76 50 2.77 64 2.77 56 2.77 57 2.77 38 2.79 45 2.80
39 2.80
62 0.413 0.662 0.237- 66 2.26 64 2.75 61 2.75 63 2.77 53 2.78 60 2.78 41 2.79 49 2.80
43 2.80 45 2.81
63 0.162 0.912 0.237- 57 2.76 53 2.76 61 2.76 59 2.77 62 2.77 54 2.78 47 2.79 45 2.79
46 2.80
64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.562 0.369 0.324- 69 1.46 71 1.52 66 2.02
66 0.450 0.575 0.309- 69 1.01 65 2.02 62 2.26
67 0.255 0.494 0.326- 70 1.01 68 1.56
68 0.114 0.635 0.324- 70 0.99 67 1.56 53 2.68
69 0.432 0.502 0.323- 66 1.01 65 1.46
70 0.156 0.536 0.314- 68 0.99 67 1.01
71 0.595 0.359 0.375- 65 1.52
72 0.324 0.483 0.395-
73 0.458 0.492 0.390-
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.661009940 0.663078610 0.000943080
0.411106240 0.912959940 0.000795430
0.411156060 0.663018690 0.001041810
0.161099920 0.913067810 0.000933880
0.911186520 0.412867510 0.001025920
0.911148270 0.162963600 0.000999630
0.661139670 0.413002570 0.000923420
0.160988180 0.163070100 0.000929980
0.911109590 0.913041570 0.001102050
0.910999110 0.663017280 0.000991860
0.661028820 0.912971020 0.000959710
0.161126940 0.662979100 0.001034980
0.661179250 0.162887690 0.000975000
0.411147270 0.412966930 0.001058640
0.411109010 0.162969780 0.001030780
0.161111880 0.412929930 0.000999970
0.744492630 0.746036750 0.080014970
0.744573990 0.496105590 0.080015140
0.494470830 0.746261690 0.080126420
0.994872700 0.496074570 0.080146110
0.494424810 0.996081550 0.080032330
0.244572100 0.246451870 0.080196980
0.244628810 0.996288600 0.079851250
0.994986490 0.246481710 0.080271970
0.494169790 0.496351380 0.080134410
0.244580110 0.745897300 0.080172210
0.244430310 0.496117460 0.080219690
0.994873990 0.745629270 0.080142400
0.744610480 0.246153040 0.080037900
0.744479140 0.996133590 0.080116720
0.494044810 0.246312550 0.080145930
0.994937820 0.995539610 0.080253700
0.328339220 0.329142670 0.157976660
0.078004100 0.578960520 0.157484930
0.078650690 0.329014130 0.158085960
0.827872440 0.578578760 0.157521290
0.578413110 0.079262190 0.157804630
0.578128740 0.828825170 0.157636320
0.328254520 0.078723880 0.157592590
0.827910740 0.829394350 0.157515180
0.578357780 0.578248950 0.157890970
0.578665520 0.328642570 0.157727820
0.328728640 0.578496370 0.157827020
0.827983440 0.328871090 0.157797020
0.327995640 0.829129860 0.157560630
0.077814390 0.079055650 0.157574700
0.078404900 0.828548230 0.157942020
0.827763530 0.079255670 0.157841210
0.414341680 0.409389410 0.236477510
0.412253620 0.160451560 0.236525670
0.160653160 0.411203720 0.236211370
0.662021370 0.161702380 0.237831450
0.161888460 0.662907380 0.235521790
0.910880800 0.912321780 0.236693770
0.909204200 0.662772440 0.235603520
0.661391120 0.911813720 0.236546580
0.161953060 0.160555150 0.236564450
0.910931050 0.411371430 0.236612520
0.911849890 0.161361990 0.236601560
0.662286620 0.410705960 0.237793610
0.412010830 0.911062910 0.236613010
0.412717490 0.662315950 0.236840150
0.162198050 0.911941010 0.236614810
0.661535840 0.661241070 0.236673930
0.561993220 0.369244800 0.323512220
0.450467360 0.574657800 0.308861930
0.255070090 0.494301080 0.325699890
0.113614830 0.634551510 0.324023270
0.431857910 0.502493350 0.322782680
0.156053790 0.535948490 0.314293140
0.594813950 0.359494340 0.374749160
0.323806480 0.482927440 0.395143180
0.458286420 0.491724070 0.389586960
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 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 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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)
0.66100994 0.66307861 0.00094308
0.41110624 0.91295994 0.00079543
0.41115606 0.66301869 0.00104181
0.16109992 0.91306781 0.00093388
0.91118652 0.41286751 0.00102592
0.91114827 0.16296360 0.00099963
0.66113967 0.41300257 0.00092342
0.16098818 0.16307010 0.00092998
0.91110959 0.91304157 0.00110205
0.91099911 0.66301728 0.00099186
0.66102882 0.91297102 0.00095971
0.16112694 0.66297910 0.00103498
0.66117925 0.16288769 0.00097500
0.41114727 0.41296693 0.00105864
0.41110901 0.16296978 0.00103078
0.16111188 0.41292993 0.00099997
0.74449263 0.74603675 0.08001497
0.74457399 0.49610559 0.08001514
0.49447083 0.74626169 0.08012642
0.99487270 0.49607457 0.08014611
0.49442481 0.99608155 0.08003233
0.24457210 0.24645187 0.08019698
0.24462881 0.99628860 0.07985125
0.99498649 0.24648171 0.08027197
0.49416979 0.49635138 0.08013441
0.24458011 0.74589730 0.08017221
0.24443031 0.49611746 0.08021969
0.99487399 0.74562927 0.08014240
0.74461048 0.24615304 0.08003790
0.74447914 0.99613359 0.08011672
0.49404481 0.24631255 0.08014593
0.99493782 0.99553961 0.08025370
0.32833922 0.32914267 0.15797666
0.07800410 0.57896052 0.15748493
0.07865069 0.32901413 0.15808596
0.82787244 0.57857876 0.15752129
0.57841311 0.07926219 0.15780463
0.57812874 0.82882517 0.15763632
0.32825452 0.07872388 0.15759259
0.82791074 0.82939435 0.15751518
0.57835778 0.57824895 0.15789097
0.57866552 0.32864257 0.15772782
0.32872864 0.57849637 0.15782702
0.82798344 0.32887109 0.15779702
0.32799564 0.82912986 0.15756063
0.07781439 0.07905565 0.15757470
0.07840490 0.82854823 0.15794202
0.82776353 0.07925567 0.15784121
0.41434168 0.40938941 0.23647751
0.41225362 0.16045156 0.23652567
0.16065316 0.41120372 0.23621137
0.66202137 0.16170238 0.23783145
0.16188846 0.66290738 0.23552179
0.91088080 0.91232178 0.23669377
0.90920420 0.66277244 0.23560352
0.66139112 0.91181372 0.23654658
0.16195306 0.16055515 0.23656445
0.91093105 0.41137143 0.23661252
0.91184989 0.16136199 0.23660156
0.66228662 0.41070596 0.23779361
0.41201083 0.91106291 0.23661301
0.41271749 0.66231595 0.23684015
0.16219805 0.91194101 0.23661481
0.66153584 0.66124107 0.23667393
0.56199322 0.36924480 0.32351222
0.45046736 0.57465780 0.30886193
0.25507009 0.49430108 0.32569989
0.11361483 0.63455151 0.32402327
0.43185791 0.50249335 0.32278268
0.15605379 0.53594849 0.31429314
0.59481395 0.35949434 0.37474916
0.32380648 0.48292744 0.39514318
0.45828642 0.49172407 0.38958696
position of ions in cartesian coordinates (Angst):
11.00429312 6.36657344 0.02739875
9.61884048 8.76581813 0.02310916
8.23385620 6.36599811 0.03026709
6.84764361 8.76685385 0.02713147
12.39094308 3.96416244 0.02980545
11.00518937 1.56470094 0.02904166
9.61944759 3.96545923 0.02682758
2.68883053 1.56572351 0.02701816
15.16277968 8.76660191 0.03201721
13.77555784 6.36598457 0.02881593
12.38976833 8.76592452 0.02788189
5.46158911 6.36561799 0.03006867
8.23338727 1.56397209 0.02832610
6.84760951 3.96511703 0.03075605
5.46133881 1.56476028 0.02994665
4.07528726 3.96476177 0.02905154
12.38973152 7.16309904 2.32462786
11.00515285 4.76337590 2.32463280
9.61901199 7.16525881 2.32786575
13.78001743 4.76307806 2.32843779
11.00336549 9.56391330 2.32513221
4.07773962 2.36631661 2.32991569
8.23505021 9.56590130 2.31987140
12.39767366 2.36660312 2.33209433
8.23030928 4.76573586 2.32809788
6.84647882 7.16176011 2.32919606
5.46017614 4.76348987 2.33057547
15.16342554 7.15918661 2.32833001
9.61995814 2.36344738 2.32529403
13.77598109 9.56441296 2.32758394
6.84284607 2.36497892 2.32843256
16.54949851 9.55870984 2.33156354
5.46484948 3.16027534 4.58960298
4.07426184 5.55891053 4.57531704
2.69586539 3.15904116 4.59277841
12.38586019 5.55524505 4.57637339
6.85219371 0.76103881 4.58460510
11.00420526 7.95799507 4.57971529
4.07572657 0.75587020 4.57844482
13.77666831 7.96346007 4.57619588
9.61768805 5.55207836 4.58711348
8.23741963 3.15547361 4.58237358
6.85144652 5.55445398 4.58525558
11.00284904 3.15766775 4.58438401
8.23269385 7.96092056 4.57751631
1.30096127 0.75905570 4.57792508
5.46228227 7.95533602 4.58859661
9.61668051 0.76097620 4.58566784
6.86319381 3.93076734 6.87024201
5.46006936 1.54058150 6.87164117
4.06063232 3.94818750 6.86251000
8.23615306 1.55259129 6.90957723
5.46963443 6.36492937 6.84247604
15.15625299 8.75969082 6.87652488
13.75430060 6.36363373 6.84485049
12.38736968 8.75481266 6.87224866
2.68558656 1.54157612 6.87276782
12.37981727 3.94979778 6.87416437
11.00408972 1.54932303 6.87384596
9.61943257 3.94340824 6.90847789
9.61835349 8.74760373 6.87417861
8.24727201 6.35925073 6.88077757
6.85357211 8.75603484 6.87423090
10.99993741 6.34893023 6.87594848
8.27765193 3.54531740 9.39881024
8.17987251 5.51759781 8.97318399
5.56806929 4.74604983 9.46236733
4.77724024 6.09266945 9.41365748
7.57351145 4.82470821 9.37761535
4.70115587 5.14592896 9.13097374
8.58748087 3.45169801 10.88736693
6.26709352 4.63684541 11.47986239
7.80682271 4.72130658 11.31844080
--------------------------------------------------------------------------------------------------------
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 4618 (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 : 8984
total energy-change (2. order) : 0.4223221E+04 (-0.2537596E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14443.587895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009630 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66192238
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404755.96565728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22083253
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00019429
eigenvalues EBANDS = 2486.57624576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.22085390 eV
energy without entropy = 4223.22104819 energy(sigma->0) = 4223.22091867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4325253E+04 (-0.3917851E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14443.587895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009630 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66192238
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404755.96565728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22083253
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00423766
eigenvalues EBANDS = -1838.68068961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.03164952 eV
energy without entropy = -102.03588718 energy(sigma->0) = -102.03306207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3229488E+03 (-0.3018988E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14443.587895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009630 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66192238
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404755.96565728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22083253
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01024384
eigenvalues EBANDS = -2161.63551595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.98046967 eV
energy without entropy = -424.99071351 energy(sigma->0) = -424.98388428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8663018E+01 (-0.8545549E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14443.587895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009630 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66192238
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404755.96565728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22083253
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01106129
eigenvalues EBANDS = -2170.29935121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.64348749 eV
energy without entropy = -433.65454878 energy(sigma->0) = -433.64717459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.2927088E+00 (-0.2918720E+00)
number of electron 674.0000010 magnetization 69.8711905
augmentation part 188.2532650 magnetization 53.6190756
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14443.587895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97124E+01 rms(broyden)= 0.97120E+01
rms(prec ) = 0.97907E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66192238
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404755.96565728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22083253
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01112311
eigenvalues EBANDS = -2170.59212181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.93619627 eV
energy without entropy = -433.94731938 energy(sigma->0) = -433.93990398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9678
total energy-change (2. order) : 0.4543992E+02 (-0.1071733E+02)
number of electron 674.0000010 magnetization 67.6193448
augmentation part 199.8964198 magnetization 50.4621842
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.855501 electrons x Angstroem
Tr[quadrupol] -14429.977551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021412 eV
added-field ion interaction 2.011087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75591E+01 rms(broyden)= 0.75582E+01
rms(prec ) = 0.82265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7843
0.7843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64196754
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -403908.44225466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08589029
PAW double counting = 51848.32273934 -50140.09467049
entropy T*S EENTRO = -0.00623535
eigenvalues EBANDS = -2888.87949383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.49627607 eV
energy without entropy = -388.49004072 energy(sigma->0) = -388.49419762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.4078624E+03 (-0.4004044E+02)
number of electron 674.0000009 magnetization 66.3294912
augmentation part 181.8643962 magnetization 46.6681115
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.778899 electrons x Angstroem
Tr[quadrupol] -14452.621943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.344395 eV
added-field ion interaction -117.064483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15235E+02 rms(broyden)= 0.15235E+02
rms(prec ) = 0.20417E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5211
0.9182 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1235.24341475
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404781.51897679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89596027
PAW double counting = 54971.12320428 -53288.67341981
entropy T*S EENTRO = -0.00688149
eigenvalues EBANDS = -2266.29773546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -796.35865315 eV
energy without entropy = -796.35177166 energy(sigma->0) = -796.35635932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) : 0.3159932E+03 (-0.8955386E+01)
number of electron 674.0000010 magnetization 62.9426613
augmentation part 194.9546681 magnetization 52.3369904
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.599339 electrons x Angstroem
Tr[quadrupol] -14452.226431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010509 eV
added-field ion interaction 15.714585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84456E+01 rms(broyden)= 0.84451E+01
rms(prec ) = 0.95276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5954
1.3074 0.3369 0.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.35636860
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404646.83305853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20971001
PAW double counting = 56614.77870340 -54953.25973813
entropy T*S EENTRO = 0.00705918
eigenvalues EBANDS = -2197.50026409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -480.36543845 eV
energy without entropy = -480.37249764 energy(sigma->0) = -480.36779152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) : 0.5506191E+02 (-0.7448413E+01)
number of electron 674.0000010 magnetization 59.9192497
augmentation part 199.9344044 magnetization 50.1240286
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.404546 electrons x Angstroem
Tr[quadrupol] -14429.461768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057714 eV
added-field ion interaction -66.161565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62578E+01 rms(broyden)= 0.62576E+01
rms(prec ) = 0.86369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
1.7731 0.6381 0.3156 0.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.43301322
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -403941.46249079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.29285631
PAW double counting = 59725.44613107 -58099.21182829
entropy T*S EENTRO = -0.00616935
eigenvalues EBANDS = -2737.67082324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.30352998 eV
energy without entropy = -425.29736063 energy(sigma->0) = -425.30147353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10222
total energy-change (2. order) : 0.5714376E+02 (-0.2921965E+01)
number of electron 674.0000010 magnetization 58.0281872
augmentation part 200.2525678 magnetization 39.9922274
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.973411 electrons x Angstroem
Tr[quadrupol] -14454.453627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027721 eV
added-field ion interaction -40.044235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29549E+01 rms(broyden)= 0.29545E+01
rms(prec ) = 0.32795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
2.0743 0.4863 0.4863 0.3424 0.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.58033683
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404529.63216855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39613966
PAW double counting = 60655.19807220 -59029.49079758
entropy T*S EENTRO = 0.00189368
eigenvalues EBANDS = -2124.08902237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.15976501 eV
energy without entropy = -368.16165870 energy(sigma->0) = -368.16039624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9979
total energy-change (2. order) : 0.4091319E+00 (-0.1338177E+01)
number of electron 674.0000010 magnetization 56.7252868
augmentation part 201.3771560 magnetization 40.8567468
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.235244 electrons x Angstroem
Tr[quadrupol] -14446.205917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001619 eV
added-field ion interaction -9.677459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17889E+01 rms(broyden)= 0.17882E+01
rms(prec ) = 0.18640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
2.0606 0.5968 0.5968 0.1141 0.3439 0.3439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.97321476
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404331.64356966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.70378326
PAW double counting = 61515.71727214 -59899.65018294
entropy T*S EENTRO = -0.02492164
eigenvalues EBANDS = -2338.70201009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.75063307 eV
energy without entropy = -367.72571143 energy(sigma->0) = -367.74232585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.2766076E+01 (-0.3477968E+00)
number of electron 674.0000010 magnetization 55.5193994
augmentation part 201.0282746 magnetization 39.0210664
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.046721 electrons x Angstroem
Tr[quadrupol] -14446.647712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 1.782596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12930E+01 rms(broyden)= 0.12929E+01
rms(prec ) = 0.13660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6693
2.0309 0.7233 0.7233 0.1141 0.4120 0.3409 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43482454
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404348.44191931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.01363186
PAW double counting = 61448.51967418 -59829.60049006
entropy T*S EENTRO = -0.00675219
eigenvalues EBANDS = -2337.31145964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.51670950 eV
energy without entropy = -370.50995732 energy(sigma->0) = -370.51445878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.2777694E+01 (-0.1942759E+00)
number of electron 674.0000010 magnetization 53.3083240
augmentation part 200.8145566 magnetization 37.4967744
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.088273 electrons x Angstroem
Tr[quadrupol] -14445.532821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction 2.577877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13601E+01 rms(broyden)= 0.13600E+01
rms(prec ) = 0.14516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
2.0223 0.9098 0.9098 0.5509 0.1141 0.3661 0.3661 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.22994191
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404335.63696614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.46129221
PAW double counting = 61383.76064527 -59763.28235730
entropy T*S EENTRO = -0.00539637
eigenvalues EBANDS = -2353.69734381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.29440312 eV
energy without entropy = -373.28900676 energy(sigma->0) = -373.29260433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.4137672E+01 (-0.1574804E+00)
number of electron 674.0000010 magnetization 50.5557430
augmentation part 200.6744294 magnetization 34.5812360
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.229995 electrons x Angstroem
Tr[quadrupol] -14443.635841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001548 eV
added-field ion interaction 13.578896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10992E+01 rms(broyden)= 0.10992E+01
rms(prec ) = 0.11452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.0761 1.1114 1.1114 0.6832 0.4810 0.1141 0.3364 0.3364 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.22964113
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404297.50898243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.43785747
PAW double counting = 61375.41181334 -59754.16071120
entropy T*S EENTRO = -0.00395115
eigenvalues EBANDS = -2404.71352339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.43207513 eV
energy without entropy = -377.42812398 energy(sigma->0) = -377.43075808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10529
total energy-change (2. order) :-0.4919512E+01 (-0.1331948E+00)
number of electron 674.0000010 magnetization 48.0528298
augmentation part 200.5926216 magnetization 32.3265922
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.523121 electrons x Angstroem
Tr[quadrupol] -14442.495709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008006 eV
added-field ion interaction 37.128225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74732E+00 rms(broyden)= 0.74729E+00
rms(prec ) = 0.77028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.0001 1.3073 1.1312 0.6915 0.5344 0.1141 0.4415 0.3242 0.3242 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.77251135
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404264.43458605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.91088061
PAW double counting = 61422.03818280 -59801.09876460
entropy T*S EENTRO = -0.00211963
eigenvalues EBANDS = -2462.41347252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.35158693 eV
energy without entropy = -382.34946730 energy(sigma->0) = -382.35088039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10860
total energy-change (2. order) :-0.5947502E+01 (-0.1316488E+00)
number of electron 674.0000010 magnetization 45.9169210
augmentation part 200.4699742 magnetization 31.1212502
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.599799 electrons x Angstroem
Tr[quadrupol] -14441.398981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010525 eV
added-field ion interaction 46.149539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75102E+00 rms(broyden)= 0.75100E+00
rms(prec ) = 0.78189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
1.9577 1.9577 0.8156 0.8156 0.6534 0.5553 0.1141 0.3487 0.3487 0.2641
0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.79130673
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404243.82310750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.82516980
PAW double counting = 61358.62846110 -59736.96606494
entropy T*S EENTRO = -0.00527013
eigenvalues EBANDS = -2494.62536475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.29908859 eV
energy without entropy = -388.29381846 energy(sigma->0) = -388.29733188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.3212587E+01 (-0.1079007E+00)
number of electron 674.0000010 magnetization 42.7714592
augmentation part 200.3524184 magnetization 28.6691987
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.585361 electrons x Angstroem
Tr[quadrupol] -14440.585008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010024 eV
added-field ion interaction 43.292123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72315E+00 rms(broyden)= 0.72313E+00
rms(prec ) = 0.76859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7869
2.2588 2.2588 1.0372 1.0372 0.6133 0.6133 0.1141 0.3715 0.3715 0.3089
0.2565 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.93439168
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404236.50193091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.07963913
PAW double counting = 61250.23918732 -59627.49444305
entropy T*S EENTRO = -0.01116505
eigenvalues EBANDS = -2501.63313543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.51167521 eV
energy without entropy = -391.50051016 energy(sigma->0) = -391.50795353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11552
total energy-change (2. order) :-0.4001406E+01 (-0.1451802E+00)
number of electron 674.0000010 magnetization 40.5366217
augmentation part 200.2418845 magnetization 27.5555156
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.648932 electrons x Angstroem
Tr[quadrupol] -14440.695973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012320 eV
added-field ion interaction 46.057553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63952E+00 rms(broyden)= 0.63951E+00
rms(prec ) = 0.66684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
2.4174 2.4174 1.1127 1.1127 0.6074 0.6074 0.1141 0.4032 0.4032 0.3168
0.3168 0.2036 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.69752584
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404241.76516386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.62024376
PAW double counting = 61154.44689889 -59531.04121930
entropy T*S EENTRO = -0.01762204
eigenvalues EBANDS = -2501.32952560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.51308120 eV
energy without entropy = -395.49545916 energy(sigma->0) = -395.50720719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.2464272E+01 (-0.6231628E-01)
number of electron 674.0000010 magnetization 37.2834180
augmentation part 200.2067974 magnetization 25.0801041
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.683227 electrons x Angstroem
Tr[quadrupol] -14440.808288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013656 eV
added-field ion interaction 46.453153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54438E+00 rms(broyden)= 0.54437E+00
rms(prec ) = 0.56274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
2.5249 2.5249 1.1729 1.1729 0.6283 0.6283 0.5348 0.4577 0.1141 0.3317
0.3317 0.2594 0.2010 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.09178875
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404243.46376838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.88354678
PAW double counting = 61120.11268768 -59496.66326322
entropy T*S EENTRO = -0.01725413
eigenvalues EBANDS = -2500.79687188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.97735329 eV
energy without entropy = -397.96009916 energy(sigma->0) = -397.97160192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11723
total energy-change (2. order) :-0.3296438E+01 (-0.8627721E-01)
number of electron 674.0000010 magnetization 31.6338110
augmentation part 200.2096945 magnetization 20.5780855
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.661965 electrons x Angstroem
Tr[quadrupol] -14440.620323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012820 eV
added-field ion interaction 39.082337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48280E+00 rms(broyden)= 0.48279E+00
rms(prec ) = 0.49336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8799
3.7606 2.2685 1.3425 1.3425 0.7625 0.7625 0.6064 0.4559 0.4559 0.1141
0.3311 0.3311 0.2596 0.2042 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.72180931
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404241.77066050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.31936381
PAW double counting = 61090.49998704 -59467.19158393
entropy T*S EENTRO = -0.01393077
eigenvalues EBANDS = -2495.71455729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.27379123 eV
energy without entropy = -401.25986045 energy(sigma->0) = -401.26914763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12835
total energy-change (2. order) :-0.5158581E+01 (-0.1985472E+00)
number of electron 674.0000010 magnetization 26.3493152
augmentation part 200.0755005 magnetization 17.1966945
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.540276 electrons x Angstroem
Tr[quadrupol] -14441.072870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008540 eV
added-field ion interaction 27.061837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47513E+00 rms(broyden)= 0.47512E+00
rms(prec ) = 0.50387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
5.1344 2.2108 1.4421 1.4421 0.8111 0.8111 0.6134 0.4606 0.4606 0.1141
0.3326 0.3326 0.3358 0.2531 0.2031 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.70559025
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404249.93000469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.19870996
PAW double counting = 61023.47270846 -59399.95964571
entropy T*S EENTRO = -0.01667247
eigenvalues EBANDS = -2476.77883885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.43237194 eV
energy without entropy = -406.41569948 energy(sigma->0) = -406.42681446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12590
total energy-change (2. order) :-0.3283944E+01 (-0.1396842E+00)
number of electron 674.0000010 magnetization 24.5955004
augmentation part 199.9458573 magnetization 17.6188363
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.375776 electrons x Angstroem
Tr[quadrupol] -14442.092330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004131 eV
added-field ion interaction 15.458674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49936E+00 rms(broyden)= 0.49934E+00
rms(prec ) = 0.54603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9296
5.4739 2.2304 1.4622 1.4622 0.8224 0.8224 0.5984 0.4454 0.4454 0.1141
0.3631 0.3415 0.3415 0.2488 0.2292 0.2037 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.10683513
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404265.10407017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55189447
PAW double counting = 60943.56547565 -59319.72204896
entropy T*S EENTRO = -0.02840302
eigenvalues EBANDS = -2450.96177976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71631556 eV
energy without entropy = -409.68791254 energy(sigma->0) = -409.70684789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.5906762E+00 (-0.1782680E-01)
number of electron 674.0000010 magnetization 23.7195238
augmentation part 199.9120513 magnetization 17.5398292
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.306911 electrons x Angstroem
Tr[quadrupol] -14442.680198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002756 eV
added-field ion interaction 11.709994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46191E+00 rms(broyden)= 0.46191E+00
rms(prec ) = 0.50066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
5.5091 2.2365 1.4648 1.4648 0.8231 0.8231 0.5943 0.4354 0.4354 0.1141
0.3444 0.3444 0.3578 0.2447 0.2284 0.2036 0.1987 0.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35953048
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404272.91684793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07272442
PAW double counting = 60911.79170752 -59287.84449137
entropy T*S EENTRO = -0.03138337
eigenvalues EBANDS = -2439.61401260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30699175 eV
energy without entropy = -410.27560837 energy(sigma->0) = -410.29653062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.3334272E+00 (-0.5059736E-02)
number of electron 674.0000010 magnetization 24.7227415
augmentation part 199.9008971 magnetization 19.0213476
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.272116 electrons x Angstroem
Tr[quadrupol] -14443.024154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002166 eV
added-field ion interaction 9.570528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46524E+00 rms(broyden)= 0.46524E+00
rms(prec ) = 0.49860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
5.5094 2.1936 1.4581 1.4581 0.8220 0.8358 0.8358 0.6186 0.5208 0.5208
0.1141 0.4082 0.3348 0.3348 0.3279 0.2555 0.2035 0.1999 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.22065397
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404277.16383767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77377145
PAW double counting = 60895.69493683 -59271.71714108
entropy T*S EENTRO = -0.03192863
eigenvalues EBANDS = -2433.29265492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.64041894 eV
energy without entropy = -410.60849031 energy(sigma->0) = -410.62977606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.2432196E+00 (-0.2728546E-02)
number of electron 674.0000010 magnetization 27.8635793
augmentation part 199.9181002 magnetization 21.5413177
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.299648 electrons x Angstroem
Tr[quadrupol] -14442.652447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002627 eV
added-field ion interaction 10.538854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45246E+00 rms(broyden)= 0.45246E+00
rms(prec ) = 0.49117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9927
6.1218 2.3358 2.0655 1.4692 1.4692 0.8669 0.8669 0.6444 0.6444 0.6578
0.1141 0.4123 0.4123 0.3315 0.3315 0.2785 0.2547 0.2035 0.2003 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.18851952
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404273.37285726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00815954
PAW double counting = 60913.82934054 -59289.89311676
entropy T*S EENTRO = -0.03095886
eigenvalues EBANDS = -2438.00206713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.39719931 eV
energy without entropy = -410.36624046 energy(sigma->0) = -410.38687969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12501
total energy-change (2. order) : 0.4008530E+00 (-0.1560461E-01)
number of electron 674.0000010 magnetization 31.4074940
augmentation part 199.9459425 magnetization 23.2174001
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.358184 electrons x Angstroem
Tr[quadrupol] -14442.062193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003753 eV
added-field ion interaction 12.597593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43329E+00 rms(broyden)= 0.43328E+00
rms(prec ) = 0.45379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
6.4029 4.4116 1.9140 1.5137 1.5137 0.9185 0.9185 0.7322 0.7322 0.5160
0.5160 0.4645 0.1141 0.3347 0.3347 0.3387 0.2570 0.2507 0.2037 0.2000
0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.24613262
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404269.63991748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53331682
PAW double counting = 60972.56203892 -59348.89766848
entropy T*S EENTRO = -0.01485772
eigenvalues EBANDS = -2443.66117205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99634627 eV
energy without entropy = -409.98148854 energy(sigma->0) = -409.99139369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12664
total energy-change (2. order) : 0.3765050E+00 (-0.1458620E-01)
number of electron 674.0000010 magnetization 31.9058041
augmentation part 199.9604117 magnetization 22.3550737
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.407712 electrons x Angstroem
Tr[quadrupol] -14441.487952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004863 eV
added-field ion interaction 14.339533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51823E+00 rms(broyden)= 0.51823E+00
rms(prec ) = 0.52866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
6.3616 4.5639 1.9163 1.5145 1.5145 0.9217 0.9217 0.7302 0.7302 0.5159
0.5159 0.4627 0.1141 0.3348 0.3348 0.3385 0.2569 0.2505 0.2037 0.2000
0.1736 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.98696218
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404265.56316138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11702237
PAW double counting = 61023.21928424 -59399.78316530
entropy T*S EENTRO = -0.00933782
eigenvalues EBANDS = -2449.46322665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61984127 eV
energy without entropy = -409.61050344 energy(sigma->0) = -409.61672866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) : 0.8369674E-01 (-0.7217291E-03)
number of electron 674.0000010 magnetization 24.9293146
augmentation part 199.9645194 magnetization 15.2478438
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.415067 electrons x Angstroem
Tr[quadrupol] -14441.371047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005040 eV
added-field ion interaction 14.598217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53074E+00 rms(broyden)= 0.53074E+00
rms(prec ) = 0.54044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
7.9444 1.6268 1.6268 1.7313 1.6293 1.6293 0.8418 0.8418 0.8563 0.8563
0.5585 0.5585 0.4466 0.1141 0.3591 0.3337 0.3337 0.2695 0.2545 0.2276
0.2036 0.2002 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.24546971
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404264.44363858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22086044
PAW double counting = 61028.04626687 -59404.60500401
entropy T*S EENTRO = -0.00948749
eigenvalues EBANDS = -2450.86639256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53614452 eV
energy without entropy = -409.52665703 energy(sigma->0) = -409.53298202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15729
total energy-change (2. order) :-0.1402724E+01 (-0.4426322E-01)
number of electron 674.0000010 magnetization 17.5958016
augmentation part 199.9380389 magnetization 10.4391358
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.294296 electrons x Angstroem
Tr[quadrupol] -14444.092519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002534 eV
added-field ion interaction 21.765575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54649E+00 rms(broyden)= 0.54648E+00
rms(prec ) = 0.56326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
10.3097 1.9991 1.9991 1.8757 1.7381 1.7381 0.9116 0.9116 0.7978 0.7978
0.5656 0.5656 0.4214 0.1141 0.3860 0.3298 0.3298 0.3169 0.2578 0.2518
0.1999 0.2040 0.2040 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.41533389
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404286.48247715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62476124
PAW double counting = 60977.51068611 -59354.33425098
entropy T*S EENTRO = -0.02426012
eigenvalues EBANDS = -2435.52444233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93886824 eV
energy without entropy = -410.91460812 energy(sigma->0) = -410.93078154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16018
total energy-change (2. order) :-0.8373750E+00 (-0.4118161E-01)
number of electron 674.0000010 magnetization 9.0217416
augmentation part 199.8867020 magnetization 5.3844411
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.028744 electrons x Angstroem
Tr[quadrupol] -14446.053540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.096723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64784E+00 rms(broyden)= 0.64782E+00
rms(prec ) = 0.66731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
14.2234 2.1657 2.1657 2.0098 1.7765 1.7765 0.9513 0.9513 0.7596 0.7596
0.5530 0.5530 0.1141 0.4081 0.4081 0.4138 0.3310 0.3310 0.3082 0.2559
0.2497 0.2037 0.2001 0.1736 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74899092
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404311.48349243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59999457
PAW double counting = 60923.87244045 -59300.98733330
entropy T*S EENTRO = -0.01756683
eigenvalues EBANDS = -2389.38505779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77624329 eV
energy without entropy = -411.75867647 energy(sigma->0) = -411.77038769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15555
total energy-change (2. order) :-0.1309059E+01 (-0.3400418E-01)
number of electron 674.0000010 magnetization 6.4565720
augmentation part 199.8627399 magnetization 5.0510258
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.225826 electrons x Angstroem
Tr[quadrupol] -14448.784324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001492 eV
added-field ion interaction -5.247340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45296E+00 rms(broyden)= 0.45294E+00
rms(prec ) = 0.48293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
15.0958 2.2132 2.2132 2.0093 1.7463 1.7463 0.9477 0.9477 0.7408 0.7408
0.5506 0.5506 0.1141 0.3848 0.3848 0.4153 0.3428 0.3428 0.3475 0.2580
0.2474 0.2474 0.2035 0.2003 0.1734 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.40346083
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404337.80714501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24150732
PAW double counting = 60840.54149840 -59217.56741035
entropy T*S EENTRO = 0.01766615
eigenvalues EBANDS = -2356.79066108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08530265 eV
energy without entropy = -413.10296880 energy(sigma->0) = -413.09119136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11951
total energy-change (2. order) :-0.1799062E+00 (-0.3265159E-02)
number of electron 674.0000010 magnetization 6.6381208
augmentation part 199.8707994 magnetization 5.5480114
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.275477 electrons x Angstroem
Tr[quadrupol] -14449.560256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002220 eV
added-field ion interaction -3.935271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33109E+00 rms(broyden)= 0.33109E+00
rms(prec ) = 0.35324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
15.2578 2.3276 2.3276 1.9180 1.7533 1.7533 0.9241 0.9241 0.7382 0.7382
0.5774 0.5774 0.5737 0.5737 0.1141 0.4235 0.4235 0.3655 0.3305 0.3305
0.2911 0.2561 0.2484 0.2036 0.2001 0.1736 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.71480094
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404342.90679225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03727382
PAW double counting = 60818.47905751 -59195.45911558
entropy T*S EENTRO = 0.01211750
eigenvalues EBANDS = -2353.01833185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26520882 eV
energy without entropy = -413.27732631 energy(sigma->0) = -413.26924798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.3640529E-01 (-0.1404163E-02)
number of electron 674.0000010 magnetization 5.7930762
augmentation part 199.8863645 magnetization 4.7554323
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.247492 electrons x Angstroem
Tr[quadrupol] -14449.391215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001792 eV
added-field ion interaction -2.797076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29849E+00 rms(broyden)= 0.29848E+00
rms(prec ) = 0.31364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
17.1180 2.4871 2.4871 1.8824 1.8824 1.6591 0.9360 0.9360 0.9127 0.9127
0.7510 0.7510 0.5730 0.5730 0.4498 0.4498 0.1141 0.3830 0.3326 0.3326
0.3146 0.2706 0.2556 0.2464 0.2036 0.2001 0.1735 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85342466
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404336.28129426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97376988
PAW double counting = 60838.48911240 -59215.65330096
entropy T*S EENTRO = 0.01264365
eigenvalues EBANDS = -2360.57175058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30161411 eV
energy without entropy = -413.31425775 energy(sigma->0) = -413.30582865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) :-0.2579507E+00 (-0.3349582E-02)
number of electron 674.0000010 magnetization 3.9565387
augmentation part 199.9348450 magnetization 3.0546570
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.201371 electrons x Angstroem
Tr[quadrupol] -14449.049190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001186 eV
added-field ion interaction -10.086448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25875E+00 rms(broyden)= 0.25875E+00
rms(prec ) = 0.27402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
19.1695 2.4334 2.4334 1.9921 1.9921 1.5302 1.0629 1.0629 0.9640 0.9640
0.7424 0.7424 0.5721 0.5721 0.4641 0.4641 0.1141 0.4071 0.3334 0.3334
0.3491 0.2858 0.2561 0.2488 0.2001 0.2036 0.2042 0.1736 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.56465802
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404324.85238700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59277981
PAW double counting = 60866.87122549 -59244.49161796
entropy T*S EENTRO = 0.00848245
eigenvalues EBANDS = -2364.12848669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55956478 eV
energy without entropy = -413.56804722 energy(sigma->0) = -413.56239226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11734
total energy-change (2. order) :-0.2010038E+00 (-0.2637391E-02)
number of electron 674.0000010 magnetization 2.3985046
augmentation part 199.9811269 magnetization 1.8209867
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.214140 electrons x Angstroem
Tr[quadrupol] -14449.022061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001342 eV
added-field ion interaction -14.559546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17662E+00 rms(broyden)= 0.17662E+00
rms(prec ) = 0.19217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
21.4147 2.2183 2.2183 2.1521 2.1521 1.4817 1.2356 1.2356 1.0356 1.0356
0.7280 0.7280 0.5990 0.5990 0.5071 0.5071 0.4426 0.1141 0.3854 0.3322
0.3322 0.3133 0.2749 0.2564 0.2461 0.2036 0.2001 0.1813 0.1735 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.09140484
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404315.95782107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24602275
PAW double counting = 60870.83292753 -59248.76579435
entropy T*S EENTRO = 0.00299042
eigenvalues EBANDS = -2368.08607980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76056858 eV
energy without entropy = -413.76355899 energy(sigma->0) = -413.76156538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11247
total energy-change (2. order) :-0.1979880E+00 (-0.1958470E-02)
number of electron 674.0000010 magnetization 2.1724940
augmentation part 200.0291962 magnetization 1.9080401
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.231696 electrons x Angstroem
Tr[quadrupol] -14448.885143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001571 eV
added-field ion interaction -17.135768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12324E+00 rms(broyden)= 0.12324E+00
rms(prec ) = 0.14135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
22.1447 2.2970 2.2970 2.0830 2.0830 1.4976 1.3433 1.3433 1.0498 1.0498
0.7384 0.7384 0.5907 0.5907 0.5569 0.5569 0.4276 0.4276 0.1141 0.3546
0.3322 0.3322 0.2955 0.2705 0.2555 0.2469 0.2036 0.2001 0.1813 0.1735
0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.51495413
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404302.40282248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91703159
PAW double counting = 60865.37242532 -59243.47368184
entropy T*S EENTRO = -0.00029953
eigenvalues EBANDS = -2378.76194488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95855660 eV
energy without entropy = -413.95825707 energy(sigma->0) = -413.95845675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10535
total energy-change (2. order) :-0.1309777E+00 (-0.7705907E-03)
number of electron 674.0000010 magnetization 1.9473741
augmentation part 200.0524830 magnetization 1.7414489
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.205121 electrons x Angstroem
Tr[quadrupol] -14448.499623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001231 eV
added-field ion interaction -15.170358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92950E-01 rms(broyden)= 0.92948E-01
rms(prec ) = 0.10095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
22.4438 2.5225 2.5225 1.9877 1.9877 1.4676 1.4053 1.4053 1.0369 1.0369
0.7848 0.7848 0.6432 0.6432 0.5928 0.5928 0.4639 0.4639 0.1141 0.3321
0.3321 0.3576 0.3576 0.2942 0.2642 0.2567 0.2464 0.2036 0.2001 0.1813
0.1736 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.48070395
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404287.01718065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71655163
PAW double counting = 60868.12990266 -59246.27947462
entropy T*S EENTRO = -0.00024893
eigenvalues EBANDS = -2395.99556939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08953425 eV
energy without entropy = -414.08928532 energy(sigma->0) = -414.08945127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10847
total energy-change (2. order) :-0.1226274E+00 (-0.7768456E-03)
number of electron 674.0000010 magnetization 1.4656506
augmentation part 200.0693408 magnetization 1.2983938
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.164362 electrons x Angstroem
Tr[quadrupol] -14448.056942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000790 eV
added-field ion interaction -12.155897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78430E-01 rms(broyden)= 0.78427E-01
rms(prec ) = 0.83537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
22.6761 2.7502 2.7502 1.9714 1.9714 1.4420 1.4420 1.4567 1.0243 1.0243
0.8623 0.8623 0.6935 0.6935 0.6134 0.6134 0.4704 0.4704 0.1141 0.3758
0.3758 0.3321 0.3321 0.3125 0.2784 0.2555 0.2546 0.2468 0.2036 0.2001
0.1813 0.1736 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.49560534
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404271.16370741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52935223
PAW double counting = 60875.83650474 -59254.05794614
entropy T*S EENTRO = -0.00070687
eigenvalues EBANDS = -2414.72704461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21216163 eV
energy without entropy = -414.21145476 energy(sigma->0) = -414.21192600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11642
total energy-change (2. order) :-0.1123402E+00 (-0.1155815E-02)
number of electron 674.0000010 magnetization 1.3183702
augmentation part 200.0918480 magnetization 1.2286301
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.113661 electrons x Angstroem
Tr[quadrupol] -14447.352845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -8.067030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67867E-01 rms(broyden)= 0.67864E-01
rms(prec ) = 0.75053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
22.8170 2.8130 2.8130 1.9720 1.9720 1.5382 1.4721 1.4721 1.0759 1.0759
0.8812 0.8812 0.7246 0.7246 0.5994 0.5994 0.4901 0.4901 0.1141 0.4181
0.3979 0.3564 0.3315 0.3315 0.2934 0.2708 0.2558 0.2467 0.2036 0.2001
0.2293 0.1813 0.1736 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58488475
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404246.69670131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31560588
PAW double counting = 60883.42110378 -59261.71346058
entropy T*S EENTRO = -0.00152741
eigenvalues EBANDS = -2443.11018803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32450182 eV
energy without entropy = -414.32297440 energy(sigma->0) = -414.32399268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11141
total energy-change (2. order) :-0.4526589E-01 (-0.6399096E-03)
number of electron 674.0000010 magnetization 1.1893060
augmentation part 200.1045032 magnetization 1.1171085
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.096598 electrons x Angstroem
Tr[quadrupol] -14446.860951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction -3.973859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65806E-01 rms(broyden)= 0.65804E-01
rms(prec ) = 0.71314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
23.0027 2.7482 2.7482 1.9757 1.9757 1.9587 1.4638 1.4638 1.1291 1.1291
0.9291 0.9291 0.7404 0.7404 0.5990 0.5990 0.5269 0.5269 0.4706 0.1141
0.3801 0.3801 0.3315 0.3315 0.3005 0.2816 0.2554 0.2554 0.2466 0.2036
0.2001 0.1736 0.1702 0.1813 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67816015
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404228.66937017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20982163
PAW double counting = 60885.27712971 -59263.55979055
entropy T*S EENTRO = -0.00167018
eigenvalues EBANDS = -2465.17982940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36976770 eV
energy without entropy = -414.36809753 energy(sigma->0) = -414.36921098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11864
total energy-change (2. order) :-0.9983906E-01 (-0.1031644E-02)
number of electron 674.0000010 magnetization 1.0006246
augmentation part 200.1178023 magnetization 0.9366423
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.044291 electrons x Angstroem
Tr[quadrupol] -14445.928468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -2.218493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55105E-01 rms(broyden)= 0.55103E-01
rms(prec ) = 0.64682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
23.1810 3.5513 2.4982 2.4982 1.9838 1.9838 1.4130 1.4130 1.2821 0.9631
0.9631 1.0150 0.7678 0.7678 0.6053 0.6053 0.5954 0.5954 0.4618 0.4618
0.1141 0.3647 0.3647 0.3317 0.3317 0.3001 0.2735 0.2558 0.2491 0.2452
0.2036 0.2001 0.1813 0.1736 0.1704 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.43374210
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404204.80474855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04052015
PAW double counting = 60883.91302820 -59262.12417828
entropy T*S EENTRO = -0.00137514
eigenvalues EBANDS = -2490.80237633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46960676 eV
energy without entropy = -414.46823162 energy(sigma->0) = -414.46914838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12389
total energy-change (2. order) :-0.1163494E+00 (-0.1505897E-02)
number of electron 674.0000010 magnetization 0.4742934
augmentation part 200.1312260 magnetization 0.4119077
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.017976 electrons x Angstroem
Tr[quadrupol] -14444.736009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.846755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49566E-01 rms(broyden)= 0.49564E-01
rms(prec ) = 0.60749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
23.3896 4.8533 2.5503 2.5503 2.0200 2.0200 1.4228 1.4228 1.3788 0.9421
0.9421 0.9518 0.9518 0.7177 0.7177 0.6083 0.6083 0.6264 0.4800 0.4800
0.1141 0.3801 0.3801 0.3314 0.3314 0.3272 0.3007 0.2716 0.2558 0.2466
0.2435 0.2036 0.2001 0.1813 0.1736 0.1703 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49903781
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404175.42644975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84901076
PAW double counting = 60886.48282505 -59264.64056754
entropy T*S EENTRO = -0.00134060
eigenvalues EBANDS = -2523.22425295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58595612 eV
energy without entropy = -414.58461552 energy(sigma->0) = -414.58550925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12045
total energy-change (2. order) :-0.1109965E+00 (-0.1177035E-02)
number of electron 674.0000010 magnetization 0.2315025
augmentation part 200.1415243 magnetization 0.2281457
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.067158 electrons x Angstroem
Tr[quadrupol] -14443.558929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 2.762731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32742E-01 rms(broyden)= 0.32739E-01
rms(prec ) = 0.37110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
23.4643 6.2399 2.5292 2.5292 2.0289 2.0289 1.5432 1.4324 1.4324 1.0841
1.0841 0.9254 0.9254 0.7392 0.7392 0.6001 0.6001 0.6210 0.5772 0.4810
0.4810 0.1141 0.3697 0.3697 0.3316 0.3316 0.3192 0.2959 0.2710 0.2558
0.2469 0.2426 0.2036 0.2001 0.1813 0.1736 0.1703 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.41489146
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404148.67075266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67480607
PAW double counting = 60892.03446415 -59270.19275147
entropy T*S EENTRO = -0.00152155
eigenvalues EBANDS = -2551.83186970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69695260 eV
energy without entropy = -414.69543105 energy(sigma->0) = -414.69644542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.6078762E-01 (-0.4895663E-03)
number of electron 674.0000010 magnetization 0.1221931
augmentation part 200.1446520 magnetization 0.1449014
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.088085 electrons x Angstroem
Tr[quadrupol] -14442.893294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction 3.098000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29201E-01 rms(broyden)= 0.29200E-01
rms(prec ) = 0.31584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
23.4652 7.1661 2.5607 2.5607 2.0243 2.0243 1.7471 1.4300 1.4300 1.0910
1.0910 0.9370 0.9370 0.7541 0.7541 0.6021 0.6021 0.6478 0.6478 0.4774
0.4774 0.1141 0.3779 0.3779 0.3611 0.3315 0.3315 0.3053 0.2942 0.2697
0.2558 0.2467 0.2422 0.2036 0.2001 0.1813 0.1736 0.1703 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.75006557
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404135.47027343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.59527886
PAW double counting = 60897.41107073 -59275.59108219
entropy T*S EENTRO = -0.00134037
eigenvalues EBANDS = -2565.32724047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75774022 eV
energy without entropy = -414.75639985 energy(sigma->0) = -414.75729343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11431
total energy-change (2. order) :-0.5102989E-01 (-0.3763491E-03)
number of electron 674.0000010 magnetization 0.0881367
augmentation part 200.1457579 magnetization 0.1136213
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.102320 electrons x Angstroem
Tr[quadrupol] -14442.361676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000306 eV
added-field ion interaction 3.293393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23792E-01 rms(broyden)= 0.23791E-01
rms(prec ) = 0.25493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
23.4240 8.5728 2.6651 2.6651 2.0237 2.0237 2.0499 1.4273 1.4273 1.1207
1.1207 0.9449 0.9449 0.8315 0.8161 0.7400 0.7400 0.6025 0.6025 0.5345
0.4857 0.4857 0.1141 0.3751 0.3751 0.3316 0.3316 0.3218 0.2992 0.2729
0.2591 0.2560 0.2467 0.2419 0.2036 0.2001 0.1813 0.1736 0.1703 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.94537932
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404125.77316082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53335078
PAW double counting = 60901.79965613 -59280.00170817
entropy T*S EENTRO = -0.00137336
eigenvalues EBANDS = -2575.18669510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80877011 eV
energy without entropy = -414.80739675 energy(sigma->0) = -414.80831233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.6265685E-01 (-0.2724036E-03)
number of electron 674.0000010 magnetization 0.0876856
augmentation part 200.1444583 magnetization 0.1001299
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.109297 electrons x Angstroem
Tr[quadrupol] -14441.913248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction 3.191850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19824E-01 rms(broyden)= 0.19824E-01
rms(prec ) = 0.21374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
23.4234 9.6416 2.7502 2.7502 2.0215 2.0215 2.1862 1.4145 1.4145 1.2245
1.0641 1.0641 0.9325 0.9325 0.8575 0.7346 0.7346 0.6011 0.6011 0.5224
0.4940 0.4940 0.1141 0.4138 0.3731 0.3731 0.3316 0.3316 0.3205 0.2962
0.2726 0.2036 0.2001 0.2556 0.2538 0.2466 0.2415 0.1813 0.1736 0.1703
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.84379259
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404118.93972108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.46606634
PAW double counting = 60904.18720160 -59282.40920946
entropy T*S EENTRO = -0.00136644
eigenvalues EBANDS = -2581.89397161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87142697 eV
energy without entropy = -414.87006052 energy(sigma->0) = -414.87097148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11026
total energy-change (2. order) :-0.5918352E-01 (-0.1186795E-03)
number of electron 674.0000010 magnetization 0.1003794
augmentation part 200.1417699 magnetization 0.0995453
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.108926 electrons x Angstroem
Tr[quadrupol] -14441.652525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction 2.856014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14821E-01 rms(broyden)= 0.14820E-01
rms(prec ) = 0.16066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
23.4029 10.4635 2.8427 2.8427 2.0207 2.0207 1.9749 1.9037 1.4034 1.4034
1.0430 1.0430 0.9231 0.9231 0.9799 0.7338 0.7338 0.6022 0.6022 0.5828
0.5828 0.4765 0.4765 0.1141 0.3755 0.3755 0.3316 0.3316 0.3333 0.3075
0.2952 0.2711 0.2036 0.2001 0.2560 0.2486 0.2468 0.2413 0.1813 0.1736
0.1703 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.50795922
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404115.90660378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.41064305
PAW double counting = 60904.20088879 -59282.42673108
entropy T*S EENTRO = -0.00144250
eigenvalues EBANDS = -2584.59110529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93061049 eV
energy without entropy = -414.92916799 energy(sigma->0) = -414.93012965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10521
total energy-change (2. order) :-0.2973371E-01 (-0.2992962E-04)
number of electron 674.0000010 magnetization 0.0952536
augmentation part 200.1382839 magnetization 0.0846021
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.103889 electrons x Angstroem
Tr[quadrupol] -14441.599341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 2.723947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12100E-01 rms(broyden)= 0.12100E-01
rms(prec ) = 0.13268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
23.3948 10.9580 2.9752 2.9752 2.0231 2.0231 2.0865 2.0865 1.4076 1.4076
1.0880 1.0880 1.0477 0.9266 0.9266 0.7357 0.7357 0.6020 0.6020 0.6123
0.6123 0.4803 0.4803 0.4290 0.1141 0.3765 0.3765 0.3316 0.3316 0.3220
0.3027 0.2895 0.2711 0.2036 0.2001 0.2558 0.2469 0.2469 0.2408 0.1813
0.1736 0.1703 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.37592400
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404116.36474695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39036563
PAW double counting = 60902.32124129 -59280.53439698
entropy T*S EENTRO = -0.00148280
eigenvalues EBANDS = -2584.02302949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96034420 eV
energy without entropy = -414.95886140 energy(sigma->0) = -414.95984993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.2083432E-01 (-0.2028264E-04)
number of electron 674.0000010 magnetization 0.0613467
augmentation part 200.1343787 magnetization 0.0473437
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.094217 electrons x Angstroem
Tr[quadrupol] -14441.800512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction 6.405871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88556E-02 rms(broyden)= 0.88552E-02
rms(prec ) = 0.98425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
23.4170 11.3359 3.2017 3.2017 2.2007 2.2007 2.0259 2.0259 1.4140 1.4140
1.1850 1.1191 1.1191 0.9294 0.9294 0.7450 0.7450 0.6818 0.6818 0.6009
0.6009 0.5316 0.4859 0.4859 0.1141 0.3760 0.3760 0.3730 0.3316 0.3316
0.3205 0.2986 0.2815 0.2036 0.2001 0.2699 0.2559 0.2468 0.2468 0.2409
0.1813 0.1736 0.1703 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.05790396
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404118.37639361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.38315964
PAW double counting = 60899.73753037 -59277.93557502
entropy T*S EENTRO = -0.00146331
eigenvalues EBANDS = -2585.72212164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98117851 eV
energy without entropy = -414.97971521 energy(sigma->0) = -414.98069075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) :-0.1009855E-01 (-0.1739836E-04)
number of electron 674.0000010 magnetization 0.0045436
augmentation part 200.1312149 magnetization -0.0037511
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.079557 electrons x Angstroem
Tr[quadrupol] -14441.922857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction 7.070765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69444E-02 rms(broyden)= 0.69434E-02
rms(prec ) = 0.83386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
23.7192 10.6879 2.9513 2.6670 2.0899 2.0899 2.1866 1.3407 1.3407 1.4373
0.8282 0.8282 0.9568 0.8229 0.7537 0.7537 0.5488 0.5488 0.5376 0.4869
0.4869 0.3893 0.3773 0.3515 0.3428 0.1636 0.1790 0.1730 0.1703 0.2002
0.2036 0.3083 0.3027 0.2849 0.2709 0.2594 0.2420 0.2420 0.2474 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.72287232
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404121.04715211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.38611162
PAW double counting = 60897.65284029 -59275.84212556
entropy T*S EENTRO = -0.00143707
eigenvalues EBANDS = -2583.73816766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99127707 eV
energy without entropy = -414.98984000 energy(sigma->0) = -414.99079805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10979
total energy-change (2. order) :-0.1976718E-02 (-0.2012697E-04)
number of electron 674.0000010 magnetization 0.0337874
augmentation part 200.1270479 magnetization 0.0371923
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.063478 electrons x Angstroem
Tr[quadrupol] -14442.062309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction 6.399230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38522E-02 rms(broyden)= 0.38495E-02
rms(prec ) = 0.44531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
23.5878 11.1955 3.1752 2.6893 2.1139 2.1139 2.2001 1.3424 1.3424 1.4197
1.0735 0.8240 0.8240 0.9560 0.8583 0.7374 0.5532 0.5532 0.5652 0.5652
0.4652 0.4234 0.3938 0.3737 0.3517 0.1631 0.1790 0.1729 0.1702 0.2002
0.2036 0.3114 0.3007 0.2883 0.2883 0.2684 0.2579 0.2412 0.2412 0.2464
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.05140484
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404125.39061417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40109709
PAW double counting = 60894.12750346 -59272.29671624
entropy T*S EENTRO = -0.00132050
eigenvalues EBANDS = -2578.76038938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99325379 eV
energy without entropy = -414.99193329 energy(sigma->0) = -414.99281362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8752
total energy-change (2. order) :-0.2171694E-02 (-0.4925973E-05)
number of electron 674.0000010 magnetization 0.0089217
augmentation part 200.1255838 magnetization 0.0064011
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.058972 electrons x Angstroem
Tr[quadrupol] -14442.089289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 6.121014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25609E-02 rms(broyden)= 0.25602E-02
rms(prec ) = 0.28888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
23.6858 11.5438 3.3139 2.6960 2.0951 2.0951 2.2153 1.3526 1.3526 1.4194
1.3312 0.8197 0.8197 0.9279 0.8573 0.7527 0.6550 0.6550 0.5717 0.5717
0.5407 0.4230 0.3986 0.3793 0.3793 0.1626 0.1791 0.1729 0.1702 0.2002
0.2035 0.3325 0.3091 0.3091 0.3057 0.2877 0.2689 0.2578 0.2414 0.2414
0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.77320512
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404126.55056793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40365184
PAW double counting = 60894.83489315 -59273.00418537
entropy T*S EENTRO = -0.00133291
eigenvalues EBANDS = -2577.32687048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99542548 eV
energy without entropy = -414.99409257 energy(sigma->0) = -414.99498118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7824
total energy-change (2. order) :-0.1509586E-02 (-0.3153121E-05)
number of electron 674.0000010 magnetization -0.0210814
augmentation part 200.1251902 magnetization -0.0197828
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.054922 electrons x Angstroem
Tr[quadrupol] -14442.109486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 5.700586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21367E-02 rms(broyden)= 0.21363E-02
rms(prec ) = 0.27903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
23.7352 11.7039 3.4349 2.7165 2.0846 2.0846 2.1692 1.6121 1.3472 1.3472
1.3918 0.8352 0.8352 0.9152 0.9152 0.8605 0.6651 0.6651 0.5636 0.5636
0.5641 0.4322 0.4322 0.3911 0.3734 0.3440 0.1627 0.1790 0.1702 0.1729
0.2002 0.2036 0.3283 0.3048 0.3048 0.2882 0.2882 0.2688 0.2580 0.2415
0.2415 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.35279079
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404127.40436559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40386860
PAW double counting = 60894.85321124 -59273.02329278
entropy T*S EENTRO = -0.00134292
eigenvalues EBANDS = -2576.05358552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99693507 eV
energy without entropy = -414.99559215 energy(sigma->0) = -414.99648743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7224
total energy-change (2. order) :-0.1069440E-02 (-0.2020517E-05)
number of electron 674.0000010 magnetization -0.0299188
augmentation part 200.1252561 magnetization -0.0235655
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.051207 electrons x Angstroem
Tr[quadrupol] -14442.130699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 5.162267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18903E-02 rms(broyden)= 0.18899E-02
rms(prec ) = 0.24125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
23.7477 11.8174 3.6480 2.6988 2.0933 2.0933 2.0923 2.0923 1.3475 1.3475
1.3966 0.9822 0.9822 0.8370 0.8370 0.8733 0.6632 0.6632 0.5621 0.5621
0.5936 0.5240 0.4229 0.4229 0.3803 0.3803 0.3451 0.1622 0.1729 0.1702
0.1788 0.2001 0.2035 0.3136 0.2927 0.2927 0.2961 0.2594 0.2594 0.2434
0.2434 0.2461 0.2461 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81448284
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404128.32236948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40432888
PAW double counting = 60894.69039061 -59272.86187004
entropy T*S EENTRO = -0.00133920
eigenvalues EBANDS = -2574.59740924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99800451 eV
energy without entropy = -414.99666531 energy(sigma->0) = -414.99755811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6836
total energy-change (2. order) :-0.5075692E-03 (-0.1325492E-05)
number of electron 674.0000010 magnetization -0.0109712
augmentation part 200.1252565 magnetization -0.0033905
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.047569 electrons x Angstroem
Tr[quadrupol] -14442.158640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 4.653545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17424E-02 rms(broyden)= 0.17420E-02
rms(prec ) = 0.19888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
18.6934 11.5918 3.2073 2.2722 2.2722 2.5358 2.2333 1.7963 1.0226 1.0226
0.7931 0.7931 0.9521 0.8097 0.6042 0.6042 0.6292 0.6292 0.5132 0.4328
0.3372 0.3372 0.3850 0.3761 0.3668 0.1610 0.1703 0.1728 0.1787 0.2009
0.3103 0.3103 0.2856 0.2694 0.2564 0.2412 0.2459 0.2459 0.2457 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30577098
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404129.39019554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40612309
PAW double counting = 60894.60285806 -59272.77580769
entropy T*S EENTRO = -0.00133586
eigenvalues EBANDS = -2573.02170621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99851208 eV
energy without entropy = -414.99717621 energy(sigma->0) = -414.99806679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6396
total energy-change (2. order) :-0.1038533E-03 (-0.5536024E-06)
number of electron 674.0000010 magnetization -0.0107636
augmentation part 200.1252131 magnetization -0.0071401
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.046068 electrons x Angstroem
Tr[quadrupol] -14442.169455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 4.369284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89349E-03 rms(broyden)= 0.89282E-03
rms(prec ) = 0.10901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
18.6562 11.6310 3.3832 2.3171 2.3171 2.4180 2.4180 1.9756 1.0755 1.0755
0.7942 0.7942 0.8814 0.8814 0.7054 0.7054 0.5866 0.5866 0.5224 0.5224
0.4430 0.4007 0.3850 0.3536 0.3536 0.1620 0.1702 0.1728 0.1790 0.2009
0.3102 0.3102 0.3089 0.2825 0.2693 0.2560 0.2396 0.2467 0.2467 0.2462
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.02151437
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404129.94750805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40776416
PAW double counting = 60894.67108676 -59272.84415487
entropy T*S EENTRO = -0.00133513
eigenvalues EBANDS = -2572.18176426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99861593 eV
energy without entropy = -414.99728080 energy(sigma->0) = -414.99817089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5686
total energy-change (2. order) :-0.1920666E-03 (-0.4079023E-06)
number of electron 674.0000010 magnetization -0.0057322
augmentation part 200.1251891 magnetization -0.0023788
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.043972 electrons x Angstroem
Tr[quadrupol] -14442.186264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 4.039285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80144E-03 rms(broyden)= 0.80071E-03
rms(prec ) = 0.94272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
18.7415 11.6300 3.6330 2.2738 2.2738 2.5391 2.5391 1.9824 1.0796 1.0796
0.7872 0.7872 0.9510 0.9510 0.7677 0.7677 0.5982 0.5982 0.5986 0.5986
0.4405 0.4090 0.3817 0.3659 0.1621 0.1702 0.1730 0.1792 0.2007 0.3216
0.3216 0.3134 0.3134 0.2426 0.2426 0.2828 0.2828 0.2690 0.2384 0.2459
0.2476 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69152063
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404130.62604753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40905833
PAW double counting = 60894.57668445 -59272.75058141
entropy T*S EENTRO = -0.00133770
eigenvalues EBANDS = -2571.17388587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99880800 eV
energy without entropy = -414.99747030 energy(sigma->0) = -414.99836210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4958
total energy-change (2. order) :-0.9008178E-04 (-0.2207804E-06)
number of electron 674.0000010 magnetization -0.0027170
augmentation part 200.1251632 magnetization -0.0006674
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.043008 electrons x Angstroem
Tr[quadrupol] -14442.187932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 3.694038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42210E-03 rms(broyden)= 0.42076E-03
rms(prec ) = 0.47981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
18.8151 11.6245 4.0569 2.3032 2.3032 2.6231 2.6231 1.9924 1.1556 1.1556
1.0646 1.0646 0.7744 0.7744 0.8527 0.8527 0.5973 0.5973 0.6242 0.6242
0.5255 0.4211 0.4211 0.3847 0.3459 0.3459 0.1621 0.1702 0.1729 0.1791
0.2008 0.3101 0.3101 0.3086 0.2343 0.2343 0.2848 0.2744 0.2690 0.2367
0.2458 0.2468 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.34627683
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404131.03624643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40996950
PAW double counting = 60894.51063831 -59272.68439108
entropy T*S EENTRO = -0.00133425
eigenvalues EBANDS = -2570.41959206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99889808 eV
energy without entropy = -414.99756383 energy(sigma->0) = -414.99845333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5101
total energy-change (2. order) :-0.1316231E-03 (-0.2104942E-06)
number of electron 674.0000010 magnetization 0.0020590
augmentation part 200.1251276 magnetization 0.0031710
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.042085 electrons x Angstroem
Tr[quadrupol] -14442.192680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 3.489236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46854E-03 rms(broyden)= 0.46734E-03
rms(prec ) = 0.56269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
18.8004 11.6700 4.3835 2.3391 2.3391 2.6674 2.6674 2.0119 1.4035 1.1133
1.1133 1.0450 0.7843 0.7843 0.8746 0.8746 0.5926 0.5926 0.6730 0.5936
0.5936 0.4234 0.4166 0.4166 0.3860 0.3497 0.3497 0.1611 0.1701 0.1728
0.1789 0.3099 0.3028 0.3028 0.2008 0.2262 0.2262 0.2841 0.2727 0.2687
0.2377 0.2482 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.14147645
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404131.36215594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.41046955
PAW double counting = 60894.50313220 -59272.67725177
entropy T*S EENTRO = -0.00133702
eigenvalues EBANDS = -2569.88914427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99902970 eV
energy without entropy = -414.99769268 energy(sigma->0) = -414.99858403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4706
total energy-change (2. order) :-0.1296325E-03 (-0.2118729E-06)
number of electron 674.0000010 magnetization 0.0025287
augmentation part 200.1250911 magnetization 0.0023989
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.041487 electrons x Angstroem
Tr[quadrupol] -14442.189533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.192100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26138E-03 rms(broyden)= 0.25922E-03
rms(prec ) = 0.29639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
12.8919 7.0610 3.3276 2.9273 1.8843 1.8843 2.2990 1.8125 1.8125 1.1757
1.1757 0.8254 0.8254 0.8436 0.8436 0.7125 0.6195 0.5772 0.4776 0.4776
0.4629 0.4140 0.3560 0.3318 0.3318 0.1599 0.1700 0.1725 0.1781 0.3201
0.3095 0.2954 0.2210 0.2742 0.2694 0.2361 0.2361 0.2558 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.84434234
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404131.64644594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.41094289
PAW double counting = 60894.51647963 -59272.69087560
entropy T*S EENTRO = -0.00133474
eigenvalues EBANDS = -2569.30804902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99915933 eV
energy without entropy = -414.99782459 energy(sigma->0) = -414.99871442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) :-0.8352000E-04 (-0.1041978E-06)
number of electron 674.0000010 magnetization 0.0004104
augmentation part 200.1250995 magnetization 0.0000086
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.041226 electrons x Angstroem
Tr[quadrupol] -14442.187908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.049021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21482E-03 rms(broyden)= 0.21220E-03
rms(prec ) = 0.24618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
12.8984 6.9835 3.5111 3.1605 1.9052 1.9052 2.1942 2.1942 1.7716 1.1944
1.1944 0.8165 0.8165 0.8526 0.8526 0.7221 0.6347 0.6347 0.4886 0.4886
0.4764 0.4274 0.3855 0.3640 0.3640 0.1592 0.1699 0.1724 0.1779 0.3171
0.3101 0.3039 0.2109 0.2773 0.2360 0.2360 0.2461 0.2461 0.2556 0.2693
0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.70126412
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404131.77900859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.41105113
PAW double counting = 60894.48110109 -59272.65552312
entropy T*S EENTRO = -0.00133405
eigenvalues EBANDS = -2569.03257454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99924285 eV
energy without entropy = -414.99790880 energy(sigma->0) = -414.99879817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4238
total energy-change (2. order) :-0.6202683E-04 (-0.1199659E-06)
number of electron 674.0000010 magnetization 0.0000712
augmentation part 200.1251513 magnetization 0.0000714
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.042521 electrons x Angstroem
Tr[quadrupol] -14442.102278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.368636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12980E-02 rms(broyden)= 0.12975E-02
rms(prec ) = 0.19036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
12.9283 7.0570 3.6842 3.1145 1.9480 1.9480 2.4299 2.1097 1.7268 1.1909
1.1909 0.8555 0.8555 0.8674 0.8674 0.0080 0.7014 0.6009 0.6009 0.6579
0.6314 0.4711 0.4319 0.3933 0.3749 0.3749 0.1662 0.1734 0.1703 0.1809
0.3480 0.3168 0.3102 0.2261 0.2948 0.2400 0.2465 0.2465 0.2538 0.2758
0.2682 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02087516
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404131.86276579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.41100099
PAW double counting = 60894.45738999 -59272.63207381
entropy T*S EENTRO = -0.00132662
eigenvalues EBANDS = -2567.26818590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99930488 eV
energy without entropy = -414.99797826 energy(sigma->0) = -414.99886267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2950
total energy-change (2. order) : 0.3713649E-06 (-0.3127037E-07)
number of electron 674.0000010 magnetization 0.0000712
augmentation part 200.1251513 magnetization 0.0000714
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.043247 electrons x Angstroem
Tr[quadrupol] -14442.056559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 0.488761 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14099876
Ewald energy TEWEN = 354251.92514779
-Hartree energ DENC = -404131.84604301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.41095121
PAW double counting = 60894.45981056 -59272.63453844
entropy T*S EENTRO = -0.00132418
eigenvalues EBANDS = -2566.40494051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99930451 eV
energy without entropy = -414.99798033 energy(sigma->0) = -414.99886312
--------------------------------------------------------------------------------------------------------
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 -73.9257 2 -73.9148 3 -73.9262 4 -73.9170 5 -73.9224
6 -73.9123 7 -73.9198 8 -73.9186 9 -73.9251 10 -73.9187
11 -73.9256 12 -73.9201 13 -73.9214 14 -73.9245 15 -73.9229
16 -73.9185 17 -74.4493 18 -74.4458 19 -74.4389 20 -74.4412
21 -74.4359 22 -74.4414 23 -74.4338 24 -74.4455 25 -74.4415
26 -74.4391 27 -74.4403 28 -74.4438 29 -74.4474 30 -74.4519
31 -74.4386 32 -74.4500 33 -74.4596 34 -74.4437 35 -74.4761
36 -74.4552 37 -74.4387 38 -74.4443 39 -74.4445 40 -74.4569
41 -74.4323 42 -74.4335 43 -74.4326 44 -74.4306 45 -74.4305
46 -74.4455 47 -74.4839 48 -74.4331 49 -73.9444 50 -73.9224
51 -73.9601 52 -73.9139 53 -73.9903 54 -73.9201 55 -73.9347
56 -73.9479 57 -73.9301 58 -73.9265 59 -73.9462 60 -73.9150
61 -73.9494 62 -73.9187 63 -73.9351 64 -73.9518 65 -38.5234
66 -40.2213 67 -39.4140 68 -40.0439 69 -77.1670 70 -76.4755
71 -76.1717 72 -75.7110 73 -94.8614
E-fermi : -0.2747 XC(G=0): -5.1461 alpha+bet : -5.3831
Fermi energy: -0.2746708317
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4526 1.00000
2 -20.8100 1.00000
3 -20.2879 1.00000
4 -19.7543 1.00000
5 -11.2418 1.00000
6 -9.8779 1.00000
7 -9.0452 1.00000
8 -8.5136 1.00000
9 -8.4689 1.00000
10 -8.0458 1.00000
11 -8.0400 1.00000
12 -8.0387 1.00000
13 -8.0325 1.00000
14 -8.0299 1.00000
15 -8.0284 1.00000
16 -7.4157 1.00000
17 -7.3513 1.00000
18 -7.1109 1.00000
19 -7.1073 1.00000
20 -7.1055 1.00000
21 -6.9802 1.00000
22 -6.9706 1.00000
23 -6.9660 1.00000
24 -6.9628 1.00000
25 -6.9543 1.00000
26 -6.9509 1.00000
27 -6.9443 1.00000
28 -6.9409 1.00000
29 -6.9364 1.00000
30 -6.6448 1.00000
31 -6.5643 1.00000
32 -6.5024 1.00000
33 -6.5009 1.00000
34 -6.4968 1.00000
35 -6.2781 1.00000
36 -6.2371 1.00000
37 -6.2039 1.00000
38 -6.2021 1.00000
39 -6.1979 1.00000
40 -6.1972 1.00000
41 -6.1938 1.00000
42 -6.1915 1.00000
43 -6.1911 1.00000
44 -6.1883 1.00000
45 -6.1861 1.00000
46 -6.1849 1.00000
47 -6.1838 1.00000
48 -6.1807 1.00000
49 -6.1787 1.00000
50 -6.1447 1.00000
51 -6.0961 1.00000
52 -6.0904 1.00000
53 -6.0698 1.00000
54 -6.0375 1.00000
55 -6.0348 1.00000
56 -6.0313 1.00000
57 -6.0301 1.00000
58 -6.0292 1.00000
59 -6.0261 1.00000
60 -5.8988 1.00000
61 -5.8380 1.00000
62 -5.8357 1.00000
63 -5.8318 1.00000
64 -5.8303 1.00000
65 -5.8192 1.00000
66 -5.7221 1.00000
67 -5.7130 1.00000
68 -5.7116 1.00000
69 -5.7092 1.00000
70 -5.7077 1.00000
71 -5.7049 1.00000
72 -5.6227 1.00000
73 -5.3840 1.00000
74 -5.3656 1.00000
75 -5.3634 1.00000
76 -5.3606 1.00000
77 -5.3572 1.00000
78 -5.3558 1.00000
79 -5.3084 1.00000
80 -5.2686 1.00000
81 -5.2604 1.00000
82 -5.2349 1.00000
83 -5.2168 1.00000
84 -5.2017 1.00000
85 -5.1985 1.00000
86 -5.1921 1.00000
87 -5.1815 1.00000
88 -5.1726 1.00000
89 -5.1621 1.00000
90 -5.1611 1.00000
91 -5.1579 1.00000
92 -5.1558 1.00000
93 -5.1528 1.00000
94 -5.1254 1.00000
95 -4.7666 1.00000
96 -4.7544 1.00000
97 -4.7523 1.00000
98 -4.7422 1.00000
99 -4.7406 1.00000
100 -4.7382 1.00000
101 -4.6994 1.00000
102 -4.6967 1.00000
103 -4.6952 1.00000
104 -4.6922 1.00000
105 -4.6892 1.00000
106 -4.6882 1.00000
107 -4.6843 1.00000
108 -4.6830 1.00000
109 -4.6823 1.00000
110 -4.6803 1.00000
111 -4.6745 1.00000
112 -4.6569 1.00000
113 -4.5629 1.00000
114 -4.5559 1.00000
115 -4.5539 1.00000
116 -4.5516 1.00000
117 -4.5512 1.00000
118 -4.5459 1.00000
119 -4.3112 1.00000
120 -4.2745 1.00000
121 -4.2718 1.00000
122 -4.2664 1.00000
123 -4.2609 1.00000
124 -4.2560 1.00000
125 -4.2536 1.00000
126 -4.2503 1.00000
127 -4.2481 1.00000
128 -4.1826 1.00000
129 -4.1786 1.00000
130 -4.1712 1.00000
131 -4.1346 1.00000
132 -4.1153 1.00000
133 -4.1079 1.00000
134 -4.1053 1.00000
135 -4.1041 1.00000
136 -4.1000 1.00000
137 -4.0965 1.00000
138 -3.9942 1.00000
139 -3.9651 1.00000
140 -3.9622 1.00000
141 -3.9567 1.00000
142 -3.9553 1.00000
143 -3.9513 1.00000
144 -3.9459 1.00000
145 -3.9409 1.00000
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147 -3.8307 1.00000
148 -3.8279 1.00000
149 -3.8086 1.00000
150 -3.7300 1.00000
151 -3.7257 1.00000
152 -3.7253 1.00000
153 -3.7249 1.00000
154 -3.7160 1.00000
155 -3.7003 1.00000
156 -3.6378 1.00000
157 -3.6330 1.00000
158 -3.6280 1.00000
159 -3.5279 1.00000
160 -3.4780 1.00000
161 -3.4721 1.00000
162 -3.4712 1.00000
163 -3.4652 1.00000
164 -3.4619 1.00000
165 -3.4548 1.00000
166 -3.3787 1.00000
167 -3.3710 1.00000
168 -3.3684 1.00000
169 -3.3622 1.00000
170 -3.3580 1.00000
171 -3.3504 1.00000
172 -3.3305 1.00000
173 -3.3142 1.00000
174 -3.3036 1.00000
175 -3.2962 1.00000
176 -3.2899 1.00000
177 -3.2840 1.00000
178 -3.2790 1.00000
179 -3.2753 1.00000
180 -3.2736 1.00000
181 -3.2714 1.00000
182 -3.2698 1.00000
183 -3.2661 1.00000
184 -3.2650 1.00000
185 -3.2646 1.00000
186 -3.2606 1.00000
187 -3.2597 1.00000
188 -3.2568 1.00000
189 -3.2547 1.00000
190 -3.2516 1.00000
191 -3.2462 1.00000
192 -3.2430 1.00000
193 -3.1802 1.00000
194 -3.1521 1.00000
195 -3.1410 1.00000
196 -3.1341 1.00000
197 -3.1318 1.00000
198 -3.1244 1.00000
199 -3.1149 1.00000
200 -3.0885 1.00000
201 -3.0794 1.00000
202 -3.0714 1.00000
203 -3.0655 1.00000
204 -3.0502 1.00000
205 -3.0096 1.00000
206 -2.9977 1.00000
207 -2.9860 1.00000
208 -2.9742 1.00000
209 -2.9739 1.00000
210 -2.9575 1.00000
211 -2.9507 1.00000
212 -2.9470 1.00000
213 -2.9318 1.00000
214 -2.8537 1.00000
215 -2.7545 1.00000
216 -2.6522 1.00000
217 -2.5748 1.00000
218 -2.5709 1.00000
219 -2.5678 1.00000
220 -2.5651 1.00000
221 -2.5570 1.00000
222 -2.5543 1.00000
223 -2.5164 1.00000
224 -2.5049 1.00000
225 -2.5026 1.00000
226 -2.5009 1.00000
227 -2.4979 1.00000
228 -2.4955 1.00000
229 -2.4534 1.00000
230 -2.4438 1.00000
231 -2.4387 1.00000
232 -2.4215 1.00000
233 -2.3850 1.00000
234 -2.3675 1.00000
235 -2.3354 1.00000
236 -2.3029 1.00000
237 -2.2999 1.00000
238 -2.2959 1.00000
239 -2.2871 1.00000
240 -2.2836 1.00000
241 -2.2803 1.00000
242 -2.2715 1.00000
243 -2.2136 1.00000
244 -2.2064 1.00000
245 -2.2019 1.00000
246 -2.1963 1.00000
247 -2.1228 1.00000
248 -2.0364 1.00000
249 -1.9325 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
------------------------ 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) -37.80525
E6 (eV) : -20.0016
E8 (eV) : -17.8037
% E8 : 47.09
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389815.01119389087.90172************ -365.35226 -89.39989 70.90629
Hartree400021.72400399426.24104************ -262.55572 -104.98536 77.62571
E(xc) -2989.40596 -2989.84729 -3008.24257 -0.39539 -0.00642 -0.00432
Local ************************807792.82370 616.50169 196.72782 -151.86353
n-local 309.07052 308.51377 243.85183 -0.14665 2.57033 -0.41165
augment 3335.43315 3336.43359 3450.46376 0.29047 -1.33617 -0.11505
Kinetic 9851.22120 9852.08017 10160.82304 12.64579 -6.51406 3.74751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74736 -39.63912 -26.77487 -0.00338 0.01337 -0.01168
-------------------------------------------------------------------------------------
Total -73.13432 -69.80680 -1.39600 0.98457 -2.93038 -0.12670
in kB -37.88775 -36.16390 -0.72321 0.51006 -1.51810 -0.06564
external pressure = -24.92 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.385E+00 0.420E+00 0.287E+04 0.374E+00 -.404E+00 -.287E+04 0.344E-02 -.172E-01 -.101E+01 -.424E-03 0.564E-03 0.366E-01
-.192E+00 -.330E+00 0.288E+04 0.176E+00 0.341E+00 -.287E+04 0.171E-01 -.833E-02 -.983E+00 0.547E-04 0.462E-03 0.368E-01
-.126E+00 -.366E+00 0.287E+04 0.145E+00 0.371E+00 -.287E+04 -.131E-01 0.521E-02 -.101E+01 -.104E-02 -.410E-03 0.368E-01
0.108E+01 -.629E+00 0.287E+04 -.106E+01 0.663E+00 -.287E+04 -.216E-01 -.346E-01 -.100E+01 -.479E-03 -.588E-03 0.373E-01
0.567E+00 0.340E+00 0.287E+04 -.574E+00 -.371E+00 -.287E+04 0.765E-02 0.364E-01 -.101E+01 0.240E-03 -.305E-03 0.371E-01
-.104E+00 0.509E+00 0.287E+04 0.103E+00 -.502E+00 -.287E+04 0.956E-02 -.982E-02 -.106E+01 -.124E-02 -.709E-03 0.377E-01
-.459E+00 0.922E+00 0.287E+04 0.478E+00 -.923E+00 -.287E+04 -.196E-01 0.939E-02 -.104E+01 -.176E-02 -.915E-03 0.369E-01
0.584E+00 0.458E-01 0.287E+04 -.603E+00 -.457E-01 -.287E+04 0.272E-01 0.407E-02 -.102E+01 0.734E-03 -.371E-03 0.372E-01
0.407E-01 -.673E+00 0.287E+04 -.233E-01 0.702E+00 -.287E+04 -.160E-01 -.304E-01 -.102E+01 -.178E-03 0.277E-03 0.376E-01
0.157E+00 -.492E+00 0.287E+04 -.176E+00 0.507E+00 -.287E+04 0.125E-01 -.116E-01 -.102E+01 0.118E-02 0.734E-03 0.371E-01
-.946E+00 -.440E+00 0.287E+04 0.929E+00 0.442E+00 -.287E+04 0.161E-01 0.513E-03 -.101E+01 0.602E-03 0.136E-02 0.371E-01
0.303E+00 -.102E+01 0.287E+04 -.306E+00 0.104E+01 -.287E+04 0.818E-02 -.136E-01 -.101E+01 0.288E-03 -.209E-03 0.372E-01
-.534E+00 0.550E+00 0.287E+04 0.563E+00 -.559E+00 -.287E+04 -.308E-01 0.132E-01 -.105E+01 -.665E-03 0.288E-03 0.375E-01
-.488E+00 0.721E+00 0.287E+04 0.498E+00 -.714E+00 -.287E+04 -.601E-02 -.512E-02 -.102E+01 -.560E-04 -.700E-03 0.370E-01
-.693E-01 0.650E+00 0.287E+04 0.794E-01 -.656E+00 -.287E+04 -.199E-01 0.559E-03 -.990E+00 0.118E-02 0.566E-03 0.372E-01
0.505E+00 0.274E+00 0.287E+04 -.529E+00 -.278E+00 -.287E+04 0.234E-01 0.294E-02 -.987E+00 0.157E-02 -.451E-04 0.370E-01
0.859E+00 -.215E+01 0.107E+04 -.870E+00 0.215E+01 -.107E+04 0.126E-01 0.482E-02 -.406E+00 0.111E-02 0.790E-03 0.125E+00
-.105E+01 0.902E+00 0.107E+04 0.106E+01 -.888E+00 -.107E+04 -.296E-01 -.231E-01 -.407E+00 0.693E-04 -.870E-03 0.125E+00
-.272E+01 -.214E+01 0.107E+04 0.271E+01 0.217E+01 -.107E+04 0.125E-01 -.378E-01 -.431E+00 -.452E-03 0.754E-03 0.124E+00
0.563E+01 0.125E+01 0.107E+04 -.561E+01 -.124E+01 -.107E+04 -.435E-01 -.163E-01 -.412E+00 0.741E-03 0.128E-03 0.125E+00
-.814E+00 0.129E+01 0.106E+04 0.779E+00 -.129E+01 -.106E+04 0.470E-01 -.892E-02 -.389E+00 0.508E-03 0.874E-03 0.124E+00
0.338E+01 0.520E+01 0.107E+04 -.335E+01 -.518E+01 -.106E+04 -.223E-01 -.261E-01 -.417E+00 0.410E-03 -.182E-03 0.124E+00
0.857E+00 -.158E+01 0.107E+04 -.845E+00 0.162E+01 -.107E+04 -.145E-01 -.440E-01 -.366E+00 -.582E-03 0.320E-03 0.125E+00
0.256E+01 0.295E+01 0.106E+04 -.245E+01 -.291E+01 -.106E+04 -.124E+00 -.570E-01 -.493E+00 -.348E-03 -.961E-03 0.126E+00
-.534E+01 0.127E+01 0.107E+04 0.531E+01 -.120E+01 -.107E+04 0.580E-01 -.896E-01 -.432E+00 -.695E-03 -.995E-03 0.123E+00
-.129E+01 -.637E+01 0.107E+04 0.131E+01 0.637E+01 -.107E+04 -.757E-02 0.947E-02 -.410E+00 -.937E-03 0.658E-03 0.124E+00
0.807E+00 0.109E+01 0.107E+04 -.816E+00 -.111E+01 -.107E+04 0.230E-01 0.573E-03 -.419E+00 -.121E-03 -.746E-04 0.123E+00
0.306E+01 -.642E+01 0.107E+04 -.306E+01 0.639E+01 -.107E+04 -.664E-02 0.521E-01 -.413E+00 0.284E-03 0.691E-03 0.125E+00
-.346E+01 0.372E+01 0.107E+04 0.345E+01 -.370E+01 -.107E+04 0.102E-01 -.229E-01 -.422E+00 -.478E-03 -.111E-02 0.124E+00
-.284E+00 -.210E-01 0.107E+04 0.268E+00 0.253E-01 -.106E+04 0.114E-01 0.340E-02 -.439E+00 0.492E-03 0.507E-03 0.124E+00
-.227E+01 0.622E+01 0.107E+04 0.220E+01 -.621E+01 -.107E+04 0.103E+00 -.231E-01 -.417E+00 0.418E-03 -.491E-03 0.123E+00
0.217E+00 -.426E+01 0.106E+04 -.188E+00 0.417E+01 -.106E+04 -.270E-01 0.106E+00 -.493E+00 -.408E-03 0.511E-05 0.125E+00
0.103E+02 0.210E+02 -.748E+03 -.103E+02 -.210E+02 0.748E+03 -.407E-01 -.713E-01 0.209E+00 -.153E-02 -.233E-03 0.123E+00
0.178E+02 -.578E+01 -.741E+03 -.178E+02 0.577E+01 0.740E+03 -.153E-01 -.743E-03 0.269E+00 -.110E-02 0.598E-03 0.125E+00
0.138E+02 0.122E+02 -.773E+03 -.138E+02 -.122E+02 0.773E+03 -.924E-01 -.548E-01 0.231E+00 -.445E-03 0.477E-04 0.124E+00
0.406E+01 -.314E+01 -.764E+03 -.412E+01 0.311E+01 0.763E+03 0.363E-01 0.296E-01 0.379E+00 0.157E-02 -.251E-03 0.125E+00
0.187E+01 0.154E+02 -.771E+03 -.181E+01 -.153E+02 0.771E+03 -.685E-01 -.179E-01 0.403E+00 0.128E-03 -.784E-03 0.122E+00
-.395E+01 -.604E+01 -.775E+03 0.393E+01 0.604E+01 0.774E+03 0.223E-01 0.181E-02 0.417E+00 0.104E-02 0.440E-03 0.124E+00
0.384E+01 0.718E+01 -.773E+03 -.384E+01 -.722E+01 0.773E+03 -.879E-03 0.427E-01 0.412E+00 -.914E-03 0.511E-03 0.123E+00
0.784E+01 -.823E+01 -.767E+03 -.782E+01 0.829E+01 0.767E+03 -.216E-01 -.432E-01 0.395E+00 0.788E-03 -.541E-03 0.124E+00
-.180E+02 -.783E+01 -.755E+03 0.180E+02 0.776E+01 0.754E+03 0.426E-01 0.627E-01 0.361E+00 0.132E-02 -.364E-04 0.122E+00
-.128E+02 0.174E+02 -.742E+03 0.128E+02 -.174E+02 0.742E+03 -.278E-01 -.247E-01 0.488E+00 0.405E-03 -.128E-02 0.121E+00
-.466E+01 -.105E+02 -.730E+03 0.470E+01 0.105E+02 0.730E+03 -.152E-01 0.323E-01 0.149E+00 -.179E-02 0.867E-03 0.123E+00
-.102E+02 0.714E+01 -.768E+03 0.101E+02 -.716E+01 0.768E+03 0.462E-01 0.102E-01 0.440E+00 0.157E-02 -.117E-02 0.123E+00
-.774E+01 -.181E+02 -.761E+03 0.774E+01 0.181E+02 0.760E+03 0.742E-02 0.303E-02 0.453E+00 -.935E-03 0.185E-02 0.123E+00
-.181E+01 -.229E+01 -.774E+03 0.177E+01 0.230E+01 0.774E+03 0.529E-01 -.183E-01 0.428E+00 -.286E-03 0.323E-03 0.124E+00
0.398E+01 -.236E+02 -.763E+03 -.397E+01 0.236E+02 0.763E+03 -.352E-02 0.113E+00 0.239E+00 -.893E-03 0.637E-03 0.123E+00
-.417E+01 0.581E+01 -.774E+03 0.415E+01 -.576E+01 0.774E+03 0.295E-01 -.553E-01 0.406E+00 0.108E-02 -.908E-03 0.122E+00
0.160E+02 0.664E+02 -.241E+04 -.159E+02 -.671E+02 0.241E+04 -.171E+00 0.753E+00 0.184E+01 -.207E-02 0.101E-03 0.380E-01
0.295E+02 0.693E+02 -.259E+04 -.294E+02 -.695E+02 0.259E+04 -.403E-01 0.148E+00 0.107E+01 -.150E-02 -.127E-03 0.373E-01
0.806E+02 0.643E+02 -.250E+04 -.812E+02 -.654E+02 0.250E+04 0.604E+00 0.103E+01 0.261E+01 -.161E-02 0.900E-03 0.377E-01
-.155E+02 0.808E+02 -.259E+04 0.155E+02 -.807E+02 0.259E+04 -.435E-01 -.877E-01 0.705E+00 0.466E-03 -.136E-02 0.358E-01
0.282E+02 -.939E+02 -.245E+04 -.277E+02 0.950E+02 0.245E+04 -.536E+00 -.109E+01 0.216E+01 -.239E-02 0.550E-03 0.387E-01
0.118E+02 -.261E+02 -.262E+04 -.119E+02 0.262E+02 0.262E+04 0.915E-01 -.106E+00 0.934E+00 0.367E-03 -.141E-02 0.366E-01
0.552E+02 -.333E+02 -.257E+04 -.556E+02 0.335E+02 0.257E+04 0.405E+00 -.235E+00 0.123E+01 0.649E-03 -.584E-03 0.383E-01
0.836E+01 0.760E+01 -.263E+04 -.837E+01 -.755E+01 0.263E+04 0.893E-02 -.235E-01 0.103E+01 0.550E-03 -.129E-02 0.371E-01
0.147E+02 0.206E+02 -.263E+04 -.148E+02 -.208E+02 0.263E+04 0.544E-01 0.160E+00 0.107E+01 -.549E-03 0.850E-03 0.367E-01
0.441E+00 0.146E+02 -.261E+04 -.614E+00 -.146E+02 0.261E+04 0.148E+00 0.160E-01 0.108E+01 0.180E-02 -.684E-06 0.367E-01
-.293E+02 0.220E+02 -.262E+04 0.293E+02 -.220E+02 0.262E+04 0.165E-01 0.144E-01 0.102E+01 0.161E-02 -.557E-03 0.366E-01
-.946E+02 0.259E+02 -.253E+04 0.947E+02 -.260E+02 0.253E+04 -.191E-01 0.133E+00 0.542E+00 0.192E-02 -.555E-03 0.363E-01
-.151E+02 -.270E+02 -.263E+04 0.151E+02 0.269E+02 0.263E+04 0.142E-01 0.701E-01 0.986E+00 0.399E-05 0.900E-03 0.373E-01
-.530E+02 -.966E+02 -.249E+04 0.534E+02 0.969E+02 0.249E+04 -.374E+00 -.103E+00 0.904E-01 -.412E-03 0.140E-02 0.379E-01
-.516E+01 -.590E+02 -.261E+04 0.528E+01 0.590E+02 0.261E+04 -.114E+00 -.370E-01 0.968E+00 -.919E-03 0.912E-03 0.367E-01
-.403E+02 -.325E+02 -.261E+04 0.402E+02 0.325E+02 0.261E+04 0.918E-01 0.490E-01 0.953E+00 0.222E-02 0.237E-03 0.374E-01
-.256E+02 0.502E+02 -.264E+03 0.253E+02 -.493E+02 0.265E+03 -.407E+00 0.104E+01 0.715E+00 -.309E-04 0.107E-03 -.315E-02
-.589E+02 -.695E+02 -.276E+03 0.631E+02 0.743E+02 0.273E+03 -.428E+01 -.495E+01 0.280E+01 -.110E-03 0.107E-04 -.294E-02
-.282E+02 0.331E+02 -.316E+03 0.335E+02 -.357E+02 0.318E+03 -.622E+01 0.307E+01 -.240E+01 -.430E-03 0.248E-03 -.341E-02
0.155E+02 -.924E+02 -.330E+03 -.153E+02 0.993E+02 0.332E+03 -.428E+00 -.746E+01 -.222E+01 -.383E-04 -.461E-03 -.352E-02
-.174E+02 -.560E+02 -.168E+04 -.687E+01 0.415E+02 0.169E+04 0.253E+02 0.139E+02 -.460E+01 -.583E-03 0.156E-03 -.190E-01
0.178E+03 -.115E-01 -.184E+04 -.210E+03 -.216E+02 0.182E+04 0.332E+02 0.218E+02 0.165E+02 -.869E-04 0.381E-03 -.205E-01
-.211E+03 0.247E+03 -.165E+04 0.234E+03 -.278E+03 0.165E+04 -.239E+02 0.315E+02 0.211E+01 -.803E-03 0.109E-02 -.209E-01
0.240E+03 0.894E+00 -.167E+04 -.279E+03 -.215E+01 0.167E+04 0.430E+02 0.109E+01 -.575E+01 0.633E-03 0.306E-03 -.219E-01
-.144E+03 -.169E+03 -.173E+04 0.147E+03 0.178E+03 0.174E+04 -.672E+01 -.102E+02 -.912E+01 -.562E-03 -.115E-03 -.212E-01
-----------------------------------------------------------------------------------------------
-.596E+02 -.503E+02 -.401E+01 -.256E-12 0.540E-12 0.227E-12 0.596E+02 0.503E+02 -.101E+01 -.186E-02 0.181E-02 0.503E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00429 6.36657 0.02740 -0.007740 -0.000536 0.011153
9.61884 8.76582 0.02311 0.000857 0.003357 -0.000497
8.23386 6.36600 0.03027 0.004386 0.008949 0.011725
6.84764 8.76685 0.02713 -0.003562 -0.001286 0.021956
12.39094 3.96416 0.02981 0.000208 0.005289 0.018083
11.00519 1.56470 0.02904 0.008277 -0.004220 0.036274
9.61945 3.96546 0.02683 -0.002086 0.007026 0.018969
2.68883 1.56572 0.02702 0.008662 0.003862 0.009484
15.16278 8.76660 0.03202 0.001260 -0.001048 0.025989
13.77556 6.36598 0.02882 -0.004567 0.004017 0.005186
12.38977 8.76592 0.02788 -0.000475 0.004373 0.009863
5.46159 6.36562 0.03007 0.005908 0.004363 0.010932
8.23339 1.56397 0.02833 -0.003003 0.004110 0.022199
6.84761 3.96512 0.03076 0.003551 0.000800 0.016733
5.46134 1.56476 0.02995 -0.008614 -0.004960 0.009364
4.07529 3.96476 0.02905 0.000752 -0.000865 0.012623
12.38973 7.16310 2.32463 0.001963 0.002278 -0.035418
11.00515 4.76338 2.32463 -0.017869 -0.009294 -0.013088
9.61901 7.16526 2.32787 0.000967 -0.006477 -0.046268
13.78002 4.76308 2.32844 -0.021575 -0.005011 -0.064886
11.00337 9.56391 2.32513 0.012705 0.000014 -0.034107
4.07774 2.36632 2.32992 0.011229 -0.014688 -0.035996
8.23505 9.56590 2.31987 -0.002845 -0.007274 -0.027558
12.39767 2.36660 2.33209 -0.011418 -0.020815 -0.043549
8.23031 4.76574 2.32810 0.023935 -0.022368 -0.024745
6.84648 7.16176 2.32920 0.012551 0.001472 -0.050405
5.46018 4.76349 2.33058 0.013936 -0.014142 -0.087285
15.16343 7.15919 2.32833 -0.009480 0.018836 -0.063110
9.61996 2.36345 2.32529 -0.001042 -0.001530 -0.006348
13.77598 9.56441 2.32758 -0.004341 0.007960 -0.021305
6.84285 2.36498 2.32843 0.028455 -0.015808 -0.027160
16.54950 9.55871 2.33156 0.000962 0.012445 -0.023550
5.46485 3.16028 4.58960 0.008322 -0.020115 -0.036463
4.07426 5.55891 4.57532 -0.008022 -0.006279 -0.060384
2.69587 3.15904 4.59278 -0.036840 -0.018742 -0.043763
12.38586 5.55525 4.57637 -0.018582 -0.003441 -0.031939
6.85219 0.76104 4.58461 -0.005258 0.003808 0.009051
11.00421 7.95800 4.57972 0.006174 0.001833 -0.011538
4.07573 0.75587 4.57844 0.003661 0.002159 -0.003040
13.77667 7.96346 4.57620 -0.002608 0.013867 -0.023827
9.61769 5.55208 4.58711 0.004744 -0.008171 -0.012109
8.23742 3.15547 4.58237 0.028388 -0.023386 0.022508
6.85145 5.55445 4.58526 0.025221 0.010958 -0.087613
11.00285 3.15767 4.58438 -0.000015 -0.014133 -0.011188
8.23269 7.96092 4.57752 0.004572 0.002862 -0.019256
1.30096 0.75906 4.57793 0.009251 -0.001776 -0.001130
5.46228 7.95534 4.58860 0.001410 0.037760 -0.041096
9.61668 0.76098 4.58567 0.009026 0.000090 0.004973
6.86319 3.93077 6.87024 -0.080386 0.041760 -0.166978
5.46007 1.54058 6.87164 -0.002111 -0.011819 0.067745
4.06063 3.94819 6.86251 -0.016840 -0.013597 -0.045301
8.23615 1.55259 6.90958 0.003283 -0.040797 -0.033077
5.46963 6.36493 6.84248 -0.014312 -0.011250 -0.040233
15.15625 8.75969 6.87652 -0.001685 0.009225 0.062724
13.75430 6.36363 6.84485 -0.007187 0.014393 0.002185
12.38737 8.75481 6.87225 -0.002818 0.022147 0.052023
2.68559 1.54158 6.87277 -0.000931 0.006354 0.050442
12.37982 3.94980 6.87416 -0.024211 0.007638 0.055124
11.00409 1.54932 6.87385 -0.007489 0.009028 0.063213
9.61943 3.94341 6.90848 0.079511 -0.014793 -0.070416
9.61835 8.74760 6.87418 0.011536 0.031304 0.041673
8.24727 6.35925 6.88078 0.062465 0.146462 -0.230104
6.85357 8.75603 6.87423 -0.000615 0.021684 0.063428
10.99994 6.34893 6.87595 -0.009284 -0.008477 0.055091
8.27765 3.54532 9.39881 -0.708786 1.935683 1.640073
8.17987 5.51760 8.97318 -0.086040 -0.233493 -0.300895
5.56807 4.74605 9.46237 -0.894935 0.414566 -0.202758
4.77724 6.09267 9.41366 -0.267803 -0.522215 -0.083781
7.57351 4.82471 9.37762 1.050999 -0.496335 -0.387973
4.70116 5.14593 9.13097 0.947626 0.192428 0.765097
8.58748 3.45170 10.88737 -0.432392 0.101471 0.040210
6.26709 4.63685 11.47986 3.619067 -0.162343 0.427195
7.80682 4.72131 11.31844 -3.288052 -1.375149 -1.113154
-----------------------------------------------------------------------------------
total drift: -0.000143 -0.000072 0.014204
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.8045526540 eV
energy without entropy= -452.8032284730 energy(sigma->0) = -452.80411126
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.214 7.203 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.202 7.791
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.273 7.197 7.836
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.199 7.838
28 0.366 0.274 7.198 7.838
29 0.365 0.272 7.196 7.833
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.195 7.836
34 0.367 0.276 7.200 7.842
35 0.366 0.276 7.193 7.835
36 0.366 0.275 7.197 7.838
37 0.365 0.273 7.198 7.836
38 0.366 0.273 7.198 7.837
39 0.365 0.273 7.198 7.837
40 0.366 0.275 7.197 7.838
41 0.365 0.272 7.199 7.837
42 0.365 0.273 7.198 7.836
43 0.366 0.275 7.200 7.841
44 0.366 0.273 7.199 7.837
45 0.365 0.273 7.201 7.839
46 0.366 0.274 7.197 7.837
47 0.367 0.276 7.192 7.835
48 0.366 0.273 7.198 7.837
49 0.368 0.216 7.221 7.804
50 0.375 0.215 7.205 7.794
51 0.360 0.212 7.212 7.784
52 0.375 0.215 7.203 7.793
53 0.366 0.218 7.214 7.798
54 0.375 0.215 7.205 7.795
55 0.376 0.214 7.211 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.200 7.793
60 0.376 0.216 7.209 7.801
61 0.376 0.217 7.201 7.794
62 0.381 0.222 7.220 7.823
63 0.376 0.216 7.203 7.795
64 0.377 0.217 7.201 7.794
65 0.697 0.282 0.127 1.105
66 1.142 0.638 0.331 2.110
67 1.118 0.612 0.327 2.057
68 1.155 0.608 0.339 2.102
69 0.154 0.622 0.000 0.776
70 0.148 0.635 0.000 0.783
71 0.154 0.620 0.000 0.774
72 0.156 0.614 0.000 0.770
73 0.530 0.661 0.081 1.272
--------------------------------------------------
tot 28.94 20.92 462.07 511.93
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 0.000 0.000 0.000 0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 0.000 0.000
11 -0.000 -0.000 -0.000 -0.000
12 0.000 0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 0.000 0.000 0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 0.000 0.000 0.000 0.000
26 -0.000 0.000 -0.000 -0.000
27 0.000 0.000 0.000 0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 0.000 0.000
50 -0.000 0.000 -0.000 -0.000
51 0.000 0.000 0.000 0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 0.000 0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 -0.000 0.000 -0.000 -0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 -0.000 0.000 -0.000
70 0.000 0.000 0.000 0.000
71 0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5432.687
User time (sec): 4330.100
System time (sec): 1102.587
Elapsed time (sec): 5436.389
Maximum memory used (kb): 205888.
Average memory used (kb): N/A
Minor page faults: 543109
Major page faults: 8
Voluntary context switches: 2360