iterations/neb0_image03_iter21_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 00:01:41
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- 11 2.77 2 2.77 3 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 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 12 2.77 4 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 2.80
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 24 2.80
20 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 6 2.77 14 2.77 1 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 4 2.77 16 2.77 15 2.77 2 2.77 23 2.80 24 2.80
22 2.80
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 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 1 2.77 2 2.77 10 2.77 15 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 14 2.77 16 2.77 3 2.77 10 2.77 4 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 6 2.77 11 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- 15 2.77 7 2.77 12 2.77 3 2.77 16 2.77 13 2.77 25 2.80 31 2.80
27 2.80
15 0.411 0.163 0.001- 11 2.77 16 2.77 14 2.77 13 2.77 2 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 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.745 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 44 2.77 29 2.77 24 2.77 19 2.77 20 2.77
25 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 2.77 3 2.80 1 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.76 36 2.76 28 2.77 27 2.77 24 2.77 22 2.77 17 2.77 35 2.77
18 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 37 2.77 19 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- 39 2.77 31 2.77 35 2.77 33 2.77 24 2.77 27 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.76 46 2.77 21 2.77 45 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.80 8 2.80 2 2.80
24 0.995 0.247 0.080- 46 2.76 44 2.76 35 2.77 20 2.77 22 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 2.76 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.77
29 2.77 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 27 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
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 16 2.80 14 2.80 12 2.80
28 0.995 0.746 0.080- 40 2.76 34 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 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.78 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 29 2.77 21 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- 42 2.76 33 2.76 22 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 34 2.77 37 2.77 42 2.77
39 2.78 49 2.79 51 2.79 50 2.80
34 0.078 0.579 0.158- 27 2.76 20 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- 22 2.77 34 2.77 24 2.77 51 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 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 55 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 2.77 31 2.77 42 2.77 40 2.77 21 2.77 33 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 2.80 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 2.81
40 0.828 0.829 0.157- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
55 2.78 36 2.78 54 2.80 56 2.80
41 0.578 0.578 0.158- 25 2.76 42 2.77 44 2.77 18 2.77 43 2.77 36 2.77 19 2.77 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 31 2.76 48 2.76 41 2.77 44 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 0.579 0.158- 25 2.76 27 2.76 33 2.77 41 2.77 26 2.77 42 2.77 53 2.77 47 2.77
45 2.77 34 2.78 49 2.81 62 2.81
44 0.828 0.329 0.158- 24 2.76 29 2.76 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 23 2.77 39 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 2.80 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 30 2.76 37 2.77 32 2.77 44 2.77 29 2.77 40 2.77 46 2.77
47 2.78 59 2.79 54 2.80 52 2.82
49 0.414 0.409 0.237- 52 2.75 60 2.75 50 2.77 42 2.78 33 2.79 62 2.79 51 2.80 43 2.81
53 2.81
50 0.412 0.160 0.236- 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 2.77 58 2.77 57 2.77 50 2.78 33 2.79 55 2.79 53 2.80 34 2.80
49 2.80
52 0.662 0.162 0.238- 49 2.75 54 2.76 60 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 2.67 63 2.76 47 2.76 43 2.77 54 2.77 62 2.78 34 2.78 51 2.80
55 2.80 49 2.81
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- 64 2.75 56 2.75 36 2.77 54 2.78 58 2.78 40 2.78 51 2.79 34 2.79
53 2.80
56 0.661 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 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 2.75 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 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79
36 2.80
59 0.912 0.161 0.237- 54 2.77 58 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.662 0.411 0.238- 49 2.75 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 2.76 63 2.77 50 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.26 64 2.75 61 2.76 63 2.77 60 2.78 53 2.78 49 2.79 41 2.79
43 2.81 45 2.81
63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 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 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.563 0.364 0.322- 69 1.52 71 1.58 66 2.05
66 0.449 0.573 0.309- 69 0.99 65 2.05 62 2.26
67 0.255 0.494 0.326- 70 1.00 68 1.55
68 0.115 0.634 0.324- 70 0.99 67 1.55 53 2.67
69 0.430 0.505 0.325- 66 0.99 65 1.52
70 0.156 0.535 0.314- 68 0.99 67 1.00
71 0.601 0.362 0.375- 65 1.58
72 0.318 0.490 0.394-
73 0.457 0.486 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)
0.661059250 0.663075110 0.000996800
0.411130990 0.912970050 0.000866920
0.411178850 0.663009310 0.001084520
0.161120780 0.913073730 0.000985840
0.911203030 0.412882990 0.001067250
0.911156720 0.162975470 0.001038910
0.661171680 0.412997050 0.000978900
0.161017330 0.163059600 0.000983700
0.911133970 0.913044060 0.001140370
0.911050040 0.663023230 0.001047990
0.661072940 0.912977760 0.001014210
0.161131390 0.662991140 0.001084170
0.661211770 0.162896130 0.001023870
0.411169100 0.412975480 0.001096640
0.411146080 0.162985880 0.001075220
0.161130730 0.412953650 0.001047970
0.744534300 0.746063700 0.080006100
0.744595170 0.496149220 0.079997740
0.494496620 0.746270840 0.080110010
0.994876700 0.496132980 0.080138920
0.494442400 0.996119490 0.080019800
0.244558090 0.246480190 0.080172160
0.244637950 0.996298520 0.079860540
0.994942440 0.246501430 0.080242740
0.494198970 0.496366750 0.080110680
0.244569300 0.745943350 0.080147630
0.244415850 0.496172650 0.080215110
0.994874690 0.745673490 0.080127420
0.744605590 0.246187390 0.080017040
0.744519450 0.996145340 0.080088050
0.494081010 0.246346760 0.080127690
0.994908370 0.995619330 0.080209850
0.328279140 0.329179280 0.157934030
0.078085550 0.578962540 0.157518570
0.078687250 0.329080550 0.158031670
0.827942480 0.578613410 0.157475550
0.578424460 0.079256210 0.157710300
0.578154750 0.828836190 0.157582190
0.328251780 0.078746770 0.157538470
0.827967810 0.829343210 0.157459640
0.578371140 0.578298630 0.157799740
0.578616660 0.328718240 0.157622320
0.328623960 0.578567870 0.157815800
0.828031960 0.328871520 0.157712670
0.328005540 0.829143600 0.157510250
0.077830600 0.079068740 0.157508550
0.078414070 0.828531130 0.157880810
0.827816410 0.079266580 0.157751110
0.414470660 0.409480500 0.236551330
0.412340440 0.160382730 0.236484620
0.160772060 0.411107090 0.236352060
0.662040760 0.161691760 0.237725120
0.161805100 0.663018960 0.235696820
0.910911160 0.912334300 0.236642930
0.909264960 0.662738740 0.235673360
0.661449820 0.911744380 0.236535520
0.161980500 0.160522850 0.236526600
0.910990540 0.411364320 0.236579400
0.911909320 0.161355730 0.236595030
0.662276730 0.410800680 0.237695830
0.412050440 0.911060680 0.236600980
0.412789570 0.662124070 0.236924050
0.162206850 0.911948440 0.236579330
0.661592620 0.661299900 0.236663830
0.563331140 0.364471430 0.322451500
0.448874080 0.573293360 0.308911710
0.254602540 0.494356630 0.325503920
0.114564770 0.633627310 0.323918840
0.430430320 0.505278540 0.324606490
0.156455040 0.535245090 0.314246610
0.600644540 0.361836840 0.375147410
0.318184730 0.489968350 0.393983290
0.457380440 0.486420190 0.390208310
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)
0.66105925 0.66307511 0.00099680
0.41113099 0.91297005 0.00086692
0.41117885 0.66300931 0.00108452
0.16112078 0.91307373 0.00098584
0.91120303 0.41288299 0.00106725
0.91115672 0.16297547 0.00103891
0.66117168 0.41299705 0.00097890
0.16101733 0.16305960 0.00098370
0.91113397 0.91304406 0.00114037
0.91105004 0.66302323 0.00104799
0.66107294 0.91297776 0.00101421
0.16113139 0.66299114 0.00108417
0.66121177 0.16289613 0.00102387
0.41116910 0.41297548 0.00109664
0.41114608 0.16298588 0.00107522
0.16113073 0.41295365 0.00104797
0.74453430 0.74606370 0.08000610
0.74459517 0.49614922 0.07999774
0.49449662 0.74627084 0.08011001
0.99487670 0.49613298 0.08013892
0.49444240 0.99611949 0.08001980
0.24455809 0.24648019 0.08017216
0.24463795 0.99629852 0.07986054
0.99494244 0.24650143 0.08024274
0.49419897 0.49636675 0.08011068
0.24456930 0.74594335 0.08014763
0.24441585 0.49617265 0.08021511
0.99487469 0.74567349 0.08012742
0.74460559 0.24618739 0.08001704
0.74451945 0.99614534 0.08008805
0.49408101 0.24634676 0.08012769
0.99490837 0.99561933 0.08020985
0.32827914 0.32917928 0.15793403
0.07808555 0.57896254 0.15751857
0.07868725 0.32908055 0.15803167
0.82794248 0.57861341 0.15747555
0.57842446 0.07925621 0.15771030
0.57815475 0.82883619 0.15758219
0.32825178 0.07874677 0.15753847
0.82796781 0.82934321 0.15745964
0.57837114 0.57829863 0.15779974
0.57861666 0.32871824 0.15762232
0.32862396 0.57856787 0.15781580
0.82803196 0.32887152 0.15771267
0.32800554 0.82914360 0.15751025
0.07783060 0.07906874 0.15750855
0.07841407 0.82853113 0.15788081
0.82781641 0.07926658 0.15775111
0.41447066 0.40948050 0.23655133
0.41234044 0.16038273 0.23648462
0.16077206 0.41110709 0.23635206
0.66204076 0.16169176 0.23772512
0.16180510 0.66301896 0.23569682
0.91091116 0.91233430 0.23664293
0.90926496 0.66273874 0.23567336
0.66144982 0.91174438 0.23653552
0.16198050 0.16052285 0.23652660
0.91099054 0.41136432 0.23657940
0.91190932 0.16135573 0.23659503
0.66227673 0.41080068 0.23769583
0.41205044 0.91106068 0.23660098
0.41278957 0.66212407 0.23692405
0.16220685 0.91194844 0.23657933
0.66159262 0.66129990 0.23666383
0.56333114 0.36447143 0.32245150
0.44887408 0.57329336 0.30891171
0.25460254 0.49435663 0.32550392
0.11456477 0.63362731 0.32391884
0.43043032 0.50527854 0.32460649
0.15645504 0.53524509 0.31424661
0.60064454 0.36183684 0.37514741
0.31818473 0.48996835 0.39398329
0.45738044 0.48642019 0.39020831
position of ions in cartesian coordinates (Angst):
11.00482041 6.36653983 0.02895944
9.61917093 8.76591520 0.02518612
8.23405687 6.36590805 0.03150792
6.84790770 8.76691069 0.02864103
12.39121194 3.96431107 0.03100619
11.00534886 1.56481491 0.03018284
9.61977188 3.96540623 0.02843941
2.68909551 1.56562269 0.02857886
15.16306378 8.76662581 0.03313050
13.77615548 6.36604170 0.03044664
12.39029485 8.76598923 0.02946525
5.46170519 6.36573359 0.03149775
8.23379460 1.56405313 0.02974589
6.84789893 3.96519912 0.03186004
5.46183905 1.56491487 0.03123773
4.07562774 3.96498952 0.03044606
12.39034290 7.16335780 2.32437017
11.00562953 4.76379482 2.32412729
9.61934865 7.16534666 2.32738900
13.78038557 4.76363889 2.32822891
11.00377082 9.56427758 2.32476818
4.07774129 2.36658853 2.32919461
8.23520654 9.56599654 2.32014130
12.39729460 2.36679246 2.33124513
8.23071799 4.76588344 2.32740847
6.84661425 7.16220226 2.32848195
5.46032176 4.76401978 2.33044241
15.16367844 7.15961119 2.32789480
9.62009434 2.36377720 2.32468800
13.77649314 9.56452578 2.32675101
6.84343706 2.36530739 2.32790265
16.54961392 9.55947528 2.33028959
5.46438633 3.16062685 4.58836448
4.07517607 5.55892993 4.57629436
2.69663893 3.15967889 4.59120116
12.38682880 5.55557774 4.57504453
6.85228640 0.76098139 4.58186458
11.00455472 7.95810088 4.57814268
4.07582308 0.75608998 4.57687251
13.77701755 7.96296905 4.57458231
9.61811157 5.55255537 4.58446303
8.23729740 3.15620016 4.57930855
6.85068230 5.55514049 4.58492961
11.00338936 3.15767188 4.58193344
8.23287978 7.96105249 4.57605265
1.30121355 0.75918139 4.57600326
5.46228914 7.95517184 4.58681831
9.61732727 0.76108096 4.58305021
6.86512875 3.93164194 6.87238666
5.46065037 1.53992063 6.87044857
4.06141489 3.94725971 6.86659738
8.23630916 1.55248933 6.90648809
5.46932877 6.36600070 6.84756108
15.15665899 8.75981103 6.87504786
13.75478742 6.36331016 6.84687951
12.38763610 8.75414689 6.87192734
2.68571173 1.54126599 6.87166819
12.38043742 3.94972951 6.87320216
11.00471391 1.54926292 6.87365625
9.61984799 3.94431770 6.90563714
9.61878028 8.74758232 6.87382911
8.24700748 6.35740839 6.88321507
6.85371086 8.75610618 6.87320012
11.00089304 6.34949509 6.87565505
8.26602438 3.49948572 9.36799377
8.15464427 5.50449709 8.97463021
5.56319355 4.74658320 9.45667393
4.78264887 6.08379571 9.41062354
7.57312346 4.85145031 9.43060143
4.70170523 5.13917524 9.12962193
8.66510956 3.47418960 10.89893705
6.24379667 4.70444897 11.44616479
7.76737642 4.67038118 11.33649252
--------------------------------------------------------------------------------------------------------
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 4623 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4222803E+04 (-0.2537879E+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 -0.000351 electrons x Angstroem
Tr[quadrupol] -14436.828037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009640 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193263
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404750.11862088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32318209
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00128468
eigenvalues EBANDS = 2484.02870878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.80327348 eV
energy without entropy = 4222.80455816 energy(sigma->0) = 4222.80370171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4324571E+04 (-0.3919263E+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 -0.000351 electrons x Angstroem
Tr[quadrupol] -14436.828037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009640 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193263
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404750.11862088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32318209
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00109444
eigenvalues EBANDS = -1840.54426210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.76731827 eV
energy without entropy = -101.76841272 energy(sigma->0) = -101.76768309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3229553E+03 (-0.3019173E+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 -0.000351 electrons x Angstroem
Tr[quadrupol] -14436.828037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009640 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193263
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404750.11862088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32318209
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01042758
eigenvalues EBANDS = -2163.50894023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.72266326 eV
energy without entropy = -424.73309084 energy(sigma->0) = -424.72613912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8669624E+01 (-0.8547644E+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 -0.000351 electrons x Angstroem
Tr[quadrupol] -14436.828037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009640 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193263
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404750.11862088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32318209
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01141199
eigenvalues EBANDS = -2172.17954843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39228704 eV
energy without entropy = -433.40369904 energy(sigma->0) = -433.39609104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.2919833E+00 (-0.2911770E+00)
number of electron 674.0000009 magnetization 69.8713503
augmentation part 188.2580388 magnetization 53.6285317
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14436.828037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97504E+01 rms(broyden)= 0.97500E+01
rms(prec ) = 0.98287E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193263
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404750.11862088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32318209
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01141044
eigenvalues EBANDS = -2172.47153015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.68427033 eV
energy without entropy = -433.69568077 energy(sigma->0) = -433.68807381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9673
total energy-change (2. order) : 0.4489794E+02 (-0.1071236E+02)
number of electron 674.0000009 magnetization 67.5049138
augmentation part 199.8391392 magnetization 51.3857627
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.883361 electrons x Angstroem
Tr[quadrupol] -14423.350689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022829 eV
added-field ion interaction 2.068691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75225E+01 rms(broyden)= 0.75215E+01
rms(prec ) = 0.81964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8161
0.8161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69815452
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -403903.58980972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29887887
PAW double counting = 51879.04440347 -50170.84085481
entropy T*S EENTRO = 0.00767109
eigenvalues EBANDS = -2890.46220237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.78632711 eV
energy without entropy = -388.79399819 energy(sigma->0) = -388.78888414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11468
total energy-change (2. order) :-0.4234420E+03 (-0.4248990E+02)
number of electron 674.0000008 magnetization 66.1219350
augmentation part 181.5445217 magnetization 47.2354714
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.841454 electrons x Angstroem
Tr[quadrupol] -14444.462999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.369321 eV
added-field ion interaction -118.083641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15390E+02 rms(broyden)= 0.15390E+02
rms(prec ) = 0.20700E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5378
0.9542 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1234.19933003
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404750.43975422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.77943825
PAW double counting = 55074.27852196 -53392.59053585
entropy T*S EENTRO = -0.00011857
eigenvalues EBANDS = -2310.51263205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -812.22831859 eV
energy without entropy = -812.22820002 energy(sigma->0) = -812.22827906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9957
total energy-change (2. order) : 0.3298937E+03 (-0.9359295E+01)
number of electron 674.0000009 magnetization 62.7948419
augmentation part 194.6922795 magnetization 51.5397738
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.740807 electrons x Angstroem
Tr[quadrupol] -14443.938673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016055 eV
added-field ion interaction 19.417251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86605E+01 rms(broyden)= 0.86601E+01
rms(prec ) = 0.97742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5987
1.3237 0.3260 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.05348790
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404613.78275619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.03290635
PAW double counting = 56796.74068798 -55136.96261201
entropy T*S EENTRO = 0.00372846
eigenvalues EBANDS = -2233.47751891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -482.33464457 eV
energy without entropy = -482.33837303 energy(sigma->0) = -482.33588739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) : 0.5806602E+02 (-0.7323558E+01)
number of electron 674.0000009 magnetization 59.8292716
augmentation part 199.7836086 magnetization 49.7785458
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.193126 electrons x Angstroem
Tr[quadrupol] -14421.069261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041647 eV
added-field ion interaction -38.392658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62804E+01 rms(broyden)= 0.62802E+01
rms(prec ) = 0.87236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
1.7422 0.6670 0.3164 0.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.21798798
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -403895.64394211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.19018026
PAW double counting = 59860.73819862 -58235.75038737
entropy T*S EENTRO = -0.01257015
eigenvalues EBANDS = -2807.06552202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.26862292 eV
energy without entropy = -424.25605278 energy(sigma->0) = -424.26443287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) : 0.5944365E+02 (-0.3116640E+01)
number of electron 674.0000009 magnetization 57.8187746
augmentation part 200.2718038 magnetization 39.8637200
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.092572 electrons x Angstroem
Tr[quadrupol] -14447.554681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034923 eV
added-field ion interaction -35.156990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25401E+01 rms(broyden)= 0.25396E+01
rms(prec ) = 0.26861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
2.0276 0.5381 0.5381 0.3275 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.46038002
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404504.51055803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.89375260
PAW double counting = 60665.99198093 -59039.50537334
entropy T*S EENTRO = -0.00633403
eigenvalues EBANDS = -2148.20625072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.82497071 eV
energy without entropy = -364.81863668 energy(sigma->0) = -364.82285937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10045
total energy-change (2. order) :-0.3409205E+01 (-0.1255555E+01)
number of electron 674.0000009 magnetization 56.5800761
augmentation part 201.2996534 magnetization 40.8550078
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.248638 electrons x Angstroem
Tr[quadrupol] -14440.121550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001809 eV
added-field ion interaction -10.968094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17994E+01 rms(broyden)= 0.17990E+01
rms(prec ) = 0.18538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
2.0702 0.5779 0.5779 0.1158 0.3342 0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.68238944
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404332.40667206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.62805009
PAW double counting = 61503.51234478 -59886.13160100
entropy T*S EENTRO = -0.01191370
eigenvalues EBANDS = -2334.56420506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.23417564 eV
energy without entropy = -368.22226194 energy(sigma->0) = -368.23020441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.2269867E+01 (-0.3484674E+00)
number of electron 674.0000009 magnetization 55.0518088
augmentation part 201.0977891 magnetization 38.2125329
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.180995 electrons x Angstroem
Tr[quadrupol] -14440.475165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000958 eV
added-field ion interaction 6.904156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14172E+01 rms(broyden)= 0.14171E+01
rms(prec ) = 0.15964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
2.0641 0.7222 0.7222 0.5573 0.1157 0.3101 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.55548982
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404337.22940958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.28608503
PAW double counting = 61562.07076959 -59943.77812928
entropy T*S EENTRO = -0.00156233
eigenvalues EBANDS = -2349.46471732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.50404222 eV
energy without entropy = -370.50247989 energy(sigma->0) = -370.50352144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) :-0.2408134E+01 (-0.1887608E+00)
number of electron 674.0000009 magnetization 53.0487065
augmentation part 200.8384565 magnetization 37.1627163
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.240210 electrons x Angstroem
Tr[quadrupol] -14438.348465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001688 eV
added-field ion interaction 9.162915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13350E+01 rms(broyden)= 0.13350E+01
rms(prec ) = 0.14409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
1.9908 0.9191 0.9191 0.5279 0.5204 0.1157 0.3226 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.81351991
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404310.16398013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.88704052
PAW double counting = 61530.06803023 -59910.25840286
entropy T*S EENTRO = -0.00372789
eigenvalues EBANDS = -2381.31208769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.91217605 eV
energy without entropy = -372.90844817 energy(sigma->0) = -372.91093342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) :-0.4875654E+01 (-0.1867860E+00)
number of electron 674.0000009 magnetization 50.1187889
augmentation part 200.6229787 magnetization 34.1414579
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.285705 electrons x Angstroem
Tr[quadrupol] -14435.578959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002388 eV
added-field ion interaction 6.636155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11648E+01 rms(broyden)= 0.11648E+01
rms(prec ) = 0.12242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
1.6959 1.6959 0.8573 0.6245 0.6245 0.1157 0.3095 0.2814 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.28605935
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404270.03011130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.26096626
PAW double counting = 61486.35020424 -59865.16181926
entropy T*S EENTRO = 0.00031684
eigenvalues EBANDS = -2421.55087838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.78783039 eV
energy without entropy = -377.78814724 energy(sigma->0) = -377.78793601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10605
total energy-change (2. order) :-0.5837157E+01 (-0.1662035E+00)
number of electron 674.0000009 magnetization 48.3007787
augmentation part 200.4728333 magnetization 32.8521436
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.451666 electrons x Angstroem
Tr[quadrupol] -14433.562848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005968 eV
added-field ion interaction 7.795764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89872E+00 rms(broyden)= 0.89870E+00
rms(prec ) = 0.98234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
1.8412 1.8412 0.8789 0.6198 0.6198 0.1157 0.4425 0.3238 0.3238 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.44208796
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404244.57551907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.43001080
PAW double counting = 61440.61765686 -59818.30340276
entropy T*S EENTRO = 0.00048884
eigenvalues EBANDS = -2451.29374201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62498754 eV
energy without entropy = -383.62547638 energy(sigma->0) = -383.62515048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10567
total energy-change (2. order) :-0.3339346E+01 (-0.9799383E-01)
number of electron 674.0000009 magnetization 45.7146474
augmentation part 200.3569611 magnetization 30.8535735
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.549213 electrons x Angstroem
Tr[quadrupol] -14433.228584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008825 eV
added-field ion interaction 7.840779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81151E+00 rms(broyden)= 0.81149E+00
rms(prec ) = 0.86946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7389
1.9569 1.9569 0.9068 0.6792 0.6792 0.7238 0.1157 0.3245 0.3245 0.2549
0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.48424725
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404245.63039716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.26520407
PAW double counting = 61425.80771936 -59803.28511446
entropy T*S EENTRO = -0.00330551
eigenvalues EBANDS = -2451.66011852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.96433311 eV
energy without entropy = -386.96102761 energy(sigma->0) = -386.96323128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11033
total energy-change (2. order) :-0.4064474E+01 (-0.1065755E+00)
number of electron 674.0000009 magnetization 43.6742068
augmentation part 200.2974455 magnetization 29.5433685
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.605632 electrons x Angstroem
Tr[quadrupol] -14433.809246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010731 eV
added-field ion interaction 26.716084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62383E+00 rms(broyden)= 0.62381E+00
rms(prec ) = 0.64110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
2.0429 2.0429 0.9490 0.9490 0.6688 0.6688 0.4913 0.1157 0.3141 0.3141
0.2432 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.35764554
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404245.95710716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.37200489
PAW double counting = 61400.95939851 -59778.46602746
entropy T*S EENTRO = -0.01375391
eigenvalues EBANDS = -2471.33839915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02880688 eV
energy without entropy = -391.01505297 energy(sigma->0) = -391.02422224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) :-0.2903907E+01 (-0.5619669E-01)
number of electron 674.0000009 magnetization 41.1682933
augmentation part 200.2896914 magnetization 27.7738557
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.625108 electrons x Angstroem
Tr[quadrupol] -14434.079397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011432 eV
added-field ion interaction 35.035591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59163E+00 rms(broyden)= 0.59162E+00
rms(prec ) = 0.60838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7530
2.1542 2.1542 1.0519 1.0519 0.6538 0.6538 0.5475 0.1157 0.3677 0.3047
0.3047 0.2266 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.67645156
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404242.00235263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.27876769
PAW double counting = 61364.60447607 -59742.13781803
entropy T*S EENTRO = -0.01686746
eigenvalues EBANDS = -2484.39280307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.93271403 eV
energy without entropy = -393.91584656 energy(sigma->0) = -393.92709154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11387
total energy-change (2. order) :-0.2756099E+01 (-0.6525359E-01)
number of electron 674.0000009 magnetization 36.3821365
augmentation part 200.2855672 magnetization 23.9412034
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.630253 electrons x Angstroem
Tr[quadrupol] -14434.106738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011621 eV
added-field ion interaction 37.204414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54871E+00 rms(broyden)= 0.54870E+00
rms(prec ) = 0.56251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
2.6927 2.3655 1.2925 1.2925 0.6706 0.6706 0.6142 0.5881 0.1157 0.3146
0.3146 0.2499 0.2005 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.84508520
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404239.03705996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.36730201
PAW double counting = 61312.82834672 -59690.25100946
entropy T*S EENTRO = -0.01723935
eigenvalues EBANDS = -2490.48167049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.68881346 eV
energy without entropy = -396.67157412 energy(sigma->0) = -396.68306702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12550
total energy-change (2. order) :-0.4811077E+01 (-0.1769041E+00)
number of electron 674.0000009 magnetization 30.4708854
augmentation part 200.2412238 magnetization 19.6793543
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.584342 electrons x Angstroem
Tr[quadrupol] -14434.203403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009989 eV
added-field ion interaction 31.007339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49592E+00 rms(broyden)= 0.49591E+00
rms(prec ) = 0.50766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9044
4.1472 2.1398 1.4263 1.4263 0.7018 0.7018 0.6169 0.6169 0.1157 0.3867
0.3139 0.3139 0.2519 0.2007 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.64964189
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404242.62432691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.91647889
PAW double counting = 61207.59835448 -59584.46830364
entropy T*S EENTRO = -0.01269336
eigenvalues EBANDS = -2482.61647383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.49989063 eV
energy without entropy = -401.48719727 energy(sigma->0) = -401.49565951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12861
total energy-change (2. order) :-0.5128683E+01 (-0.2105442E+00)
number of electron 674.0000009 magnetization 26.1985362
augmentation part 200.0436025 magnetization 17.3674262
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.477757 electrons x Angstroem
Tr[quadrupol] -14435.042225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006678 eV
added-field ion interaction 21.075179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43062E+00 rms(broyden)= 0.43061E+00
rms(prec ) = 0.44248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9423
4.9840 2.1241 1.5062 1.5062 0.7495 0.7495 0.6081 0.6081 0.5184 0.1157
0.3144 0.3144 0.3250 0.2473 0.2054 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.72079415
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404261.06293506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.97580101
PAW double counting = 61106.58480670 -59482.77748507
entropy T*S EENTRO = -0.01692281
eigenvalues EBANDS = -2456.11006434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.62857356 eV
energy without entropy = -406.61165075 energy(sigma->0) = -406.62293262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12119
total energy-change (2. order) :-0.2824565E+01 (-0.1018363E+00)
number of electron 674.0000009 magnetization 23.9240490
augmentation part 199.9238522 magnetization 17.1140489
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.354402 electrons x Angstroem
Tr[quadrupol] -14436.183292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003675 eV
added-field ion interaction 13.518852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51062E+00 rms(broyden)= 0.51061E+00
rms(prec ) = 0.53261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9092
5.1561 2.1420 1.5240 1.5240 0.7647 0.7647 0.6007 0.6007 0.5142 0.1157
0.3136 0.3136 0.3407 0.2465 0.2057 0.1999 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.16746955
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404277.02566538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69164230
PAW double counting = 61052.51664878 -59428.61303277
entropy T*S EENTRO = -0.03023931
eigenvalues EBANDS = -2433.21739326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.45313823 eV
energy without entropy = -409.42289892 energy(sigma->0) = -409.44305846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11039
total energy-change (2. order) :-0.7772799E+00 (-0.2432360E-01)
number of electron 674.0000009 magnetization 24.6290404
augmentation part 199.8969711 magnetization 18.9313385
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.273909 electrons x Angstroem
Tr[quadrupol] -14436.903127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002195 eV
added-field ion interaction 9.631150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48408E+00 rms(broyden)= 0.48408E+00
rms(prec ) = 0.49749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
5.0925 2.1099 1.5113 1.5113 0.7628 0.7628 0.4140 0.6345 0.6345 0.5434
0.1157 0.3466 0.3137 0.3137 0.2480 0.2063 0.2006 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.28124804
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404285.40338687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03488681
PAW double counting = 61016.42583234 -59392.48230883
entropy T*S EENTRO = -0.03236670
eigenvalues EBANDS = -2421.11175475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23041811 eV
energy without entropy = -410.19805142 energy(sigma->0) = -410.21962922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.2802222E+00 (-0.2600423E-02)
number of electron 674.0000009 magnetization 26.7352788
augmentation part 199.9050676 magnetization 20.6353802
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.299234 electrons x Angstroem
Tr[quadrupol] -14436.628373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002620 eV
added-field ion interaction 10.521604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48576E+00 rms(broyden)= 0.48576E+00
rms(prec ) = 0.50271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9251
5.2928 2.1211 1.3691 1.5034 1.5034 0.7994 0.7994 0.6616 0.6616 0.5763
0.1157 0.4083 0.3106 0.3106 0.3044 0.2494 0.2055 0.1997 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.17127724
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404282.61065462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29237682
PAW double counting = 61031.07803494 -59407.18648401
entropy T*S EENTRO = -0.03208497
eigenvalues EBANDS = -2424.72009316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95019591 eV
energy without entropy = -409.91811094 energy(sigma->0) = -409.93950092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) : 0.6182175E+00 (-0.1024338E-01)
number of electron 674.0000009 magnetization 29.7110368
augmentation part 199.9437928 magnetization 22.2811590
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.347741 electrons x Angstroem
Tr[quadrupol] -14435.901077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003538 eV
added-field ion interaction 12.227208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47008E+00 rms(broyden)= 0.47008E+00
rms(prec ) = 0.49525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
5.8282 3.0436 2.1797 1.5103 1.5103 0.9064 0.9064 0.6617 0.6617 0.5693
0.5693 0.1157 0.3572 0.3133 0.3133 0.2807 0.2484 0.2056 0.2000 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.87596324
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404273.78632512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89871948
PAW double counting = 61063.85028275 -59440.07709377
entropy T*S EENTRO = -0.02442871
eigenvalues EBANDS = -2435.12652812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33197840 eV
energy without entropy = -409.30754969 energy(sigma->0) = -409.32383549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11583
total energy-change (2. order) : 0.1975628E+00 (-0.1301464E-01)
number of electron 674.0000009 magnetization 33.3188939
augmentation part 199.9573858 magnetization 24.3508485
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.355925 electrons x Angstroem
Tr[quadrupol] -14435.316013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003706 eV
added-field ion interaction 11.453028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48295E+00 rms(broyden)= 0.48294E+00
rms(prec ) = 0.50647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
5.8360 4.4385 2.1626 1.5122 1.5122 0.9451 0.9451 0.6608 0.6608 0.5646
0.5646 0.1157 0.3994 0.3138 0.3138 0.3157 0.2454 0.2454 0.2057 0.1998
0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.10161460
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404268.45437034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32292608
PAW double counting = 61077.35729001 -59453.51541010
entropy T*S EENTRO = -0.00975804
eigenvalues EBANDS = -2439.99413967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13441560 eV
energy without entropy = -409.12465756 energy(sigma->0) = -409.13116292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11474
total energy-change (2. order) : 0.4437228E+00 (-0.1188523E-01)
number of electron 674.0000009 magnetization 29.1134134
augmentation part 199.9563641 magnetization 19.1092611
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.408545 electrons x Angstroem
Tr[quadrupol] -14434.656443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004883 eV
added-field ion interaction 13.146248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59410E+00 rms(broyden)= 0.59410E+00
rms(prec ) = 0.60340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9941
6.9079 1.8390 2.1762 1.5393 1.5393 0.9315 0.9420 0.9420 0.6685 0.6685
0.5941 0.5941 0.1157 0.3927 0.3132 0.3132 0.3121 0.2482 0.2482 0.2057
0.1999 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.79365766
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404262.92638820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.02988984
PAW double counting = 61109.82924846 -59486.05821441
entropy T*S EENTRO = -0.00736050
eigenvalues EBANDS = -2447.40895752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.69069282 eV
energy without entropy = -408.68333232 energy(sigma->0) = -408.68823932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.1219058E+01 (-0.1496680E-01)
number of electron 674.0000009 magnetization 21.3159045
augmentation part 199.9386667 magnetization 12.4660197
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.304310 electrons x Angstroem
Tr[quadrupol] -14435.790369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002709 eV
added-field ion interaction 9.792135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51489E+00 rms(broyden)= 0.51489E+00
rms(prec ) = 0.53785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
9.6633 2.1414 1.6999 1.6999 1.6363 1.6363 0.9539 0.9539 0.6745 0.6745
0.6038 0.6038 0.4637 0.1157 0.3373 0.3145 0.3145 0.2716 0.2490 0.1999
0.2057 0.2215 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.44171837
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404274.68085024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69239655
PAW double counting = 61063.80010218 -59439.91007961
entropy T*S EENTRO = -0.00931408
eigenvalues EBANDS = -2432.30115621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90975118 eV
energy without entropy = -409.90043711 energy(sigma->0) = -409.90664649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14110
total energy-change (2. order) :-0.1040935E+01 (-0.6626875E-01)
number of electron 674.0000009 magnetization 14.4173147
augmentation part 199.8934182 magnetization 8.8725129
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.065478 electrons x Angstroem
Tr[quadrupol] -14438.252480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction 0.934786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56112E+00 rms(broyden)= 0.56110E+00
rms(prec ) = 0.58909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
13.1529 1.8863 1.8863 2.1155 1.7538 1.7538 0.9875 0.9875 0.6859 0.6859
0.6521 0.6521 0.5340 0.1157 0.3663 0.3106 0.3106 0.3062 0.2559 0.2491
0.2056 0.2001 0.1791 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58695265
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404302.53406102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56018281
PAW double counting = 60998.91580526 -59375.08053491
entropy T*S EENTRO = -0.03114831
eigenvalues EBANDS = -2395.42531425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95068592 eV
energy without entropy = -410.91953761 energy(sigma->0) = -410.94030315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13284
total energy-change (2. order) :-0.1127164E+01 (-0.3318122E-01)
number of electron 674.0000009 magnetization 8.2880004
augmentation part 199.8309927 magnetization 5.8001969
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.065678 electrons x Angstroem
Tr[quadrupol] -14440.922259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction -3.681053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58483E+00 rms(broyden)= 0.58481E+00
rms(prec ) = 0.59115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
16.0246 1.9173 1.9173 2.0819 1.8092 1.8092 0.9914 0.9914 0.7000 0.7000
0.6749 0.6749 0.5115 0.1157 0.3892 0.3491 0.3147 0.3147 0.2986 0.2503
0.2467 0.2057 0.1999 0.1783 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97111340
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404331.54947162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31673333
PAW double counting = 60970.18144625 -59346.56365846
entropy T*S EENTRO = -0.00477129
eigenvalues EBANDS = -2361.48667331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07784986 eV
energy without entropy = -412.07307857 energy(sigma->0) = -412.07625943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11869
total energy-change (2. order) :-0.9177505E+00 (-0.1571230E-01)
number of electron 674.0000009 magnetization 7.6961235
augmentation part 199.8368111 magnetization 6.4692971
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.235968 electrons x Angstroem
Tr[quadrupol] -14442.761302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001629 eV
added-field ion interaction -7.593023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39036E+00 rms(broyden)= 0.39035E+00
rms(prec ) = 0.40459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
16.0340 1.9199 1.9199 2.0800 1.8079 1.8079 0.9910 0.9910 0.7002 0.7002
0.6746 0.6746 0.5127 0.1157 0.3843 0.3469 0.3148 0.3148 0.2987 0.2503
0.2464 0.2058 0.1999 0.1782 0.1863 0.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.05764101
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404344.98914309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28113258
PAW double counting = 60945.64152233 -59322.26049847
entropy T*S EENTRO = 0.01800206
eigenvalues EBANDS = -2343.80168860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99560032 eV
energy without entropy = -413.01360238 energy(sigma->0) = -413.00160100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) :-0.4188982E-01 (-0.1023059E-02)
number of electron 674.0000009 magnetization 7.8969541
augmentation part 199.8428195 magnetization 6.7318404
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.258544 electrons x Angstroem
Tr[quadrupol] -14442.955993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001956 eV
added-field ion interaction -5.233880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35173E+00 rms(broyden)= 0.35173E+00
rms(prec ) = 0.36780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
15.9850 2.0714 2.0714 2.0278 1.8020 1.8020 0.9952 0.9952 0.6129 0.6129
0.6895 0.6895 0.6663 0.6663 0.5257 0.1157 0.3930 0.3473 0.3134 0.3134
0.2950 0.2502 0.2477 0.2057 0.1999 0.1789 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.41645660
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404343.97193250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21542860
PAW double counting = 60946.38793973 -59323.08146577
entropy T*S EENTRO = 0.01692143
eigenvalues EBANDS = -2347.07827009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03749013 eV
energy without entropy = -413.05441156 energy(sigma->0) = -413.04313061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.3580751E-01 (-0.1124113E-02)
number of electron 674.0000009 magnetization 6.7737952
augmentation part 199.8747749 magnetization 5.6457735
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.235072 electrons x Angstroem
Tr[quadrupol] -14442.815904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001617 eV
added-field ion interaction -3.355978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34317E+00 rms(broyden)= 0.34317E+00
rms(prec ) = 0.35175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
17.9576 2.2717 2.2717 1.9231 1.9231 1.7136 1.0350 1.0350 0.9943 0.9943
0.6864 0.6864 0.6473 0.6473 0.4774 0.4774 0.1157 0.3531 0.3133 0.3133
0.2967 0.2513 0.2464 0.2369 0.2057 0.2000 0.1789 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29469749
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404335.86260259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11892773
PAW double counting = 60960.61143035 -59337.55552615
entropy T*S EENTRO = 0.01737119
eigenvalues EBANDS = -2356.75502751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.07329764 eV
energy without entropy = -413.09066883 energy(sigma->0) = -413.07908804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12366
total energy-change (2. order) :-0.3322841E+00 (-0.4399812E-02)
number of electron 674.0000009 magnetization 4.6826643
augmentation part 199.9718280 magnetization 3.7372840
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.165387 electrons x Angstroem
Tr[quadrupol] -14442.373410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000800 eV
added-field ion interaction -8.282565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29254E+00 rms(broyden)= 0.29253E+00
rms(prec ) = 0.31009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
20.0170 2.1398 2.1398 2.1191 2.1191 1.4778 1.2244 1.2244 1.0043 1.0043
0.6988 0.6988 0.6050 0.6050 0.5163 0.5163 0.1157 0.3545 0.3350 0.3128
0.3128 0.2947 0.2492 0.2492 0.2057 0.1999 0.1787 0.1856 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.36892687
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404314.30909725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58165688
PAW double counting = 60987.20461467 -59364.85887181
entropy T*S EENTRO = 0.01441702
eigenvalues EBANDS = -2372.46465993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40558170 eV
energy without entropy = -413.41999872 energy(sigma->0) = -413.41038738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11581
total energy-change (2. order) :-0.2010096E+00 (-0.2767034E-02)
number of electron 674.0000009 magnetization 2.8620263
augmentation part 200.0331913 magnetization 2.1901320
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.162715 electrons x Angstroem
Tr[quadrupol] -14442.169175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000775 eV
added-field ion interaction -10.576195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16514E+00 rms(broyden)= 0.16514E+00
rms(prec ) = 0.17098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
21.7518 2.5041 2.5041 1.7606 1.7606 1.5395 1.4241 1.4241 1.0045 1.0045
0.7239 0.7239 0.6315 0.6315 0.5152 0.5152 0.4998 0.1157 0.3569 0.3108
0.3108 0.3083 0.2779 0.2494 0.2478 0.2057 0.1999 0.1851 0.1788 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.07532289
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404298.63966590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19794288
PAW double counting = 60995.80005007 -59373.89231245
entropy T*S EENTRO = 0.00512333
eigenvalues EBANDS = -2385.21048394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60659127 eV
energy without entropy = -413.61171460 energy(sigma->0) = -413.60829905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.1503955E+00 (-0.1644325E-02)
number of electron 674.0000009 magnetization 2.6617904
augmentation part 200.0653040 magnetization 2.3102826
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.177723 electrons x Angstroem
Tr[quadrupol] -14441.729965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000924 eV
added-field ion interaction -12.612194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12179E+00 rms(broyden)= 0.12179E+00
rms(prec ) = 0.14291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
22.1037 2.5208 2.5208 1.8344 1.8344 1.6437 1.4153 1.4153 1.0086 1.0086
0.7240 0.7240 0.6149 0.6149 0.5518 0.5387 0.5387 0.1157 0.4121 0.3571
0.3122 0.3122 0.3005 0.2806 0.2486 0.2486 0.2057 0.1999 0.1850 0.1789
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.03917412
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404280.34382887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93417163
PAW double counting = 60993.17623968 -59371.41145070
entropy T*S EENTRO = -0.00019788
eigenvalues EBANDS = -2401.20852662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75698679 eV
energy without entropy = -413.75678891 energy(sigma->0) = -413.75692083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) :-0.7684681E-01 (-0.7251330E-03)
number of electron 674.0000009 magnetization 2.2609041
augmentation part 200.0691816 magnetization 1.9395050
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.158679 electrons x Angstroem
Tr[quadrupol] -14441.384615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000737 eV
added-field ion interaction -11.260751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87184E-01 rms(broyden)= 0.87182E-01
rms(prec ) = 0.92820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
22.2747 2.6116 2.6116 1.9713 1.9713 1.5990 1.4275 1.4275 0.9617 0.9617
0.7755 0.7755 0.6977 0.6977 0.5899 0.5899 0.5465 0.5465 0.1157 0.3600
0.3600 0.3125 0.3125 0.2992 0.2678 0.2489 0.2481 0.2057 0.1999 0.1850
0.1789 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.39080476
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404267.83401960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82662359
PAW double counting = 60990.52885981 -59368.67878191
entropy T*S EENTRO = 0.00065225
eigenvalues EBANDS = -2415.12540435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83383360 eV
energy without entropy = -413.83448585 energy(sigma->0) = -413.83405102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11065
total energy-change (2. order) :-0.1867423E+00 (-0.9509194E-03)
number of electron 674.0000009 magnetization 1.7195760
augmentation part 200.0815302 magnetization 1.4693391
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.113152 electrons x Angstroem
Tr[quadrupol] -14440.794849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -8.029906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83112E-01 rms(broyden)= 0.83110E-01
rms(prec ) = 0.90904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
22.4312 2.8281 2.8281 1.9129 1.9129 1.4591 1.4591 1.5034 1.0395 0.9353
0.9353 0.8123 0.7024 0.7024 0.5904 0.5904 0.5311 0.5311 0.1157 0.3885
0.3885 0.3286 0.3130 0.3130 0.2932 0.2666 0.2485 0.2485 0.2057 0.1999
0.1850 0.1789 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.62201221
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404247.93227800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56260509
PAW double counting = 60998.74960546 -59376.95629056
entropy T*S EENTRO = 0.00032679
eigenvalues EBANDS = -2438.12398874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02057590 eV
energy without entropy = -414.02090269 energy(sigma->0) = -414.02068483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) :-0.7860861E-01 (-0.9803359E-03)
number of electron 674.0000009 magnetization 1.1768247
augmentation part 200.0989850 magnetization 1.0195914
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.087072 electrons x Angstroem
Tr[quadrupol] -14440.185058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -3.581194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56903E-01 rms(broyden)= 0.56901E-01
rms(prec ) = 0.59784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
22.8250 2.9605 2.9605 1.8218 1.8218 1.4906 1.4906 1.5829 1.5829 1.0013
1.0013 0.8083 0.7105 0.7105 0.6488 0.6488 0.5389 0.5132 0.5132 0.1157
0.3802 0.3561 0.3129 0.3129 0.2990 0.2752 0.2503 0.2482 0.2482 0.2057
0.1999 0.1850 0.1789 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07087678
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404225.01397141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38154574
PAW double counting = 61008.37103269 -59386.68117705
entropy T*S EENTRO = -0.00094290
eigenvalues EBANDS = -2465.28398021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09918451 eV
energy without entropy = -414.09824161 energy(sigma->0) = -414.09887021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11940
total energy-change (2. order) :-0.1190700E+00 (-0.1301666E-02)
number of electron 674.0000009 magnetization 0.9939040
augmentation part 200.1192042 magnetization 0.9213841
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.023491 electrons x Angstroem
Tr[quadrupol] -14439.170721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.106340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65236E-01 rms(broyden)= 0.65233E-01
rms(prec ) = 0.79666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
22.9903 2.9144 2.9144 2.2642 1.7210 1.7210 1.5003 1.5003 1.6047 1.0333
1.0333 0.8279 0.7097 0.7097 0.6634 0.6634 0.5350 0.5350 0.5490 0.4181
0.1157 0.3554 0.3367 0.3124 0.3124 0.3000 0.2723 0.2487 0.2487 0.2401
0.2057 0.1999 0.1850 0.1789 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54593612
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404196.73649589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15346233
PAW double counting = 61010.59997635 -59388.92998828
entropy T*S EENTRO = -0.00110742
eigenvalues EBANDS = -2495.90746957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21825451 eV
energy without entropy = -414.21714708 energy(sigma->0) = -414.21788536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.2436523E-01 (-0.7355055E-03)
number of electron 674.0000009 magnetization 0.8532220
augmentation part 200.1303662 magnetization 0.7972658
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.016514 electrons x Angstroem
Tr[quadrupol] -14438.306856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.531378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63342E-01 rms(broyden)= 0.63340E-01
rms(prec ) = 0.77926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
23.1711 3.8921 2.6816 2.6816 1.7351 1.7351 1.4984 1.4984 1.4275 1.0554
1.0554 0.8578 0.7100 0.7100 0.6386 0.6386 0.6359 0.5568 0.5568 0.5525
0.1157 0.3629 0.3606 0.3128 0.3128 0.3004 0.2763 0.2481 0.2481 0.2529
0.2057 0.1789 0.1850 0.1724 0.1999 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18366236
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404175.93379085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06680626
PAW double counting = 61011.34759904 -59389.66047225
entropy T*S EENTRO = -0.00127760
eigenvalues EBANDS = -2518.30257855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24261974 eV
energy without entropy = -414.24134214 energy(sigma->0) = -414.24219387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11761
total energy-change (2. order) :-0.8484213E-01 (-0.8137895E-03)
number of electron 674.0000009 magnetization 0.5940172
augmentation part 200.1385760 magnetization 0.5406994
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.056990 electrons x Angstroem
Tr[quadrupol] -14437.422742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 2.173910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50394E-01 rms(broyden)= 0.50393E-01
rms(prec ) = 0.59481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
23.4121 5.1126 2.7184 2.7184 1.8301 1.8301 1.4861 1.4861 1.1817 1.1817
1.0482 1.0482 0.8439 0.7116 0.7116 0.6333 0.6333 0.5621 0.5342 0.5342
0.1157 0.3913 0.3562 0.3381 0.3126 0.3126 0.2985 0.2734 0.2486 0.2486
0.2444 0.2057 0.1999 0.1850 0.1789 0.1724 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82610772
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404155.64952002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.93354995
PAW double counting = 61011.25694176 -59389.52954937
entropy T*S EENTRO = -0.00140325
eigenvalues EBANDS = -2540.22102051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32746187 eV
energy without entropy = -414.32605862 energy(sigma->0) = -414.32699412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12497
total energy-change (2. order) :-0.1354918E+00 (-0.1429091E-02)
number of electron 674.0000009 magnetization 0.1878496
augmentation part 200.1479388 magnetization 0.1433994
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.106789 electrons x Angstroem
Tr[quadrupol] -14436.087184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction 3.754881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30286E-01 rms(broyden)= 0.30283E-01
rms(prec ) = 0.31758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
23.7149 6.3082 2.7082 2.7082 1.9136 1.9136 1.4803 1.4803 1.3104 1.3104
1.0335 1.0335 0.9116 0.7151 0.7151 0.6573 0.6573 0.6116 0.5385 0.5385
0.5259 0.1157 0.3628 0.3628 0.3128 0.3128 0.3210 0.2981 0.2725 0.2485
0.2485 0.2432 0.2057 0.1999 0.1850 0.1789 0.1724 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40683969
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404127.51480653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74547912
PAW double counting = 61011.37936676 -59389.59094610
entropy T*S EENTRO = -0.00149267
eigenvalues EBANDS = -2569.94482582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46295370 eV
energy without entropy = -414.46146104 energy(sigma->0) = -414.46245615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11561
total energy-change (2. order) :-0.6131848E-01 (-0.5633449E-03)
number of electron 674.0000009 magnetization 0.0063349
augmentation part 200.1493838 magnetization 0.0149858
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.122745 electrons x Angstroem
Tr[quadrupol] -14435.488133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000441 eV
added-field ion interaction 3.949716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26878E-01 rms(broyden)= 0.26877E-01
rms(prec ) = 0.28729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
23.8164 7.6921 2.6666 2.6666 1.9026 1.9026 1.4816 1.4816 1.5765 1.3125
1.0308 1.0308 1.0125 0.7159 0.7159 0.6567 0.6567 0.6659 0.5407 0.5407
0.5683 0.1157 0.3799 0.3799 0.3600 0.3129 0.3129 0.3026 0.2914 0.2701
0.2485 0.2485 0.2427 0.2057 0.1999 0.1850 0.1789 0.1724 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.60156756
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404115.53819511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67025241
PAW double counting = 61012.77011210 -59390.97342637
entropy T*S EENTRO = -0.00128108
eigenvalues EBANDS = -2582.11073356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52427218 eV
energy without entropy = -414.52299111 energy(sigma->0) = -414.52384516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.3796846E-01 (-0.2600443E-03)
number of electron 674.0000009 magnetization 0.0455535
augmentation part 200.1495405 magnetization 0.0745724
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.132071 electrons x Angstroem
Tr[quadrupol] -14435.094201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000510 eV
added-field ion interaction 3.855746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24995E-01 rms(broyden)= 0.24994E-01
rms(prec ) = 0.26561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
23.7752 8.8443 2.6450 2.6450 1.8865 1.8865 1.9237 1.4824 1.4824 1.0407
1.0407 1.1022 1.1022 0.7144 0.7144 0.7205 0.7205 0.6418 0.6418 0.5351
0.5351 0.5210 0.1157 0.3782 0.3624 0.3127 0.3127 0.3254 0.3005 0.2740
0.2629 0.2485 0.2485 0.2420 0.2057 0.1999 0.1850 0.1789 0.1724 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.50752839
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404108.65517117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.63022845
PAW double counting = 61017.86319706 -59396.09861043
entropy T*S EENTRO = -0.00133343
eigenvalues EBANDS = -2588.86551137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56224064 eV
energy without entropy = -414.56090722 energy(sigma->0) = -414.56179617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10934
total energy-change (2. order) :-0.4446386E-01 (-0.1245861E-03)
number of electron 674.0000009 magnetization 0.0568330
augmentation part 200.1494170 magnetization 0.0720224
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.138168 electrons x Angstroem
Tr[quadrupol] -14434.810259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000558 eV
added-field ion interaction 4.033743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22446E-01 rms(broyden)= 0.22446E-01
rms(prec ) = 0.24917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
23.8661 9.7889 2.7925 2.7925 2.1312 1.8627 1.8627 1.4827 1.4827 1.1782
1.0476 1.0476 1.0931 1.0931 0.7139 0.7139 0.7870 0.6441 0.6441 0.5349
0.5349 0.5460 0.4285 0.1157 0.3644 0.3644 0.3129 0.3129 0.3220 0.2981
0.2736 0.2057 0.1999 0.2521 0.2484 0.2484 0.2409 0.1850 0.1789 0.1724
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68547687
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404104.20457832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.58616766
PAW double counting = 61023.07835487 -59401.35325324
entropy T*S EENTRO = -0.00140501
eigenvalues EBANDS = -2593.45489919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60670451 eV
energy without entropy = -414.60529950 energy(sigma->0) = -414.60623617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) :-0.5329199E-01 (-0.1037383E-03)
number of electron 674.0000009 magnetization -0.0421701
augmentation part 200.1456060 magnetization -0.0369762
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.128930 electrons x Angstroem
Tr[quadrupol] -14434.676217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction 3.379366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16830E-01 rms(broyden)= 0.16830E-01
rms(prec ) = 0.19680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
24.0164 10.2113 2.9743 2.9743 2.1703 1.8515 1.8515 1.4820 1.4820 1.4067
1.1198 1.1198 1.0267 1.0267 0.8205 0.7137 0.7137 0.6465 0.6465 0.5389
0.5389 0.5345 0.4848 0.1157 0.3870 0.3870 0.3574 0.3128 0.3128 0.3113
0.2994 0.2728 0.2057 0.1999 0.2513 0.2481 0.2481 0.2415 0.1850 0.1789
0.1724 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.03117235
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404104.22891848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54758925
PAW double counting = 61023.99898717 -59402.28547288
entropy T*S EENTRO = -0.00140432
eigenvalues EBANDS = -2592.77938144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65999650 eV
energy without entropy = -414.65859218 energy(sigma->0) = -414.65952839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10674
total energy-change (2. order) :-0.3159862E-01 (-0.3460569E-04)
number of electron 674.0000009 magnetization -0.0861953
augmentation part 200.1417491 magnetization -0.0661679
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.115421 electrons x Angstroem
Tr[quadrupol] -14434.739357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction 3.025305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10897E-01 rms(broyden)= 0.10896E-01
rms(prec ) = 0.12370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
24.0242 10.7091 3.1128 3.1128 2.0270 2.0270 1.8646 1.8646 1.4805 1.4805
1.0289 1.0289 1.0704 1.0411 1.0411 0.7132 0.7132 0.6449 0.6449 0.5837
0.5837 0.5406 0.5406 0.4724 0.1157 0.3763 0.3620 0.3397 0.3128 0.3128
0.3109 0.2966 0.2732 0.1999 0.2057 0.2501 0.2483 0.2483 0.2407 0.1850
0.1789 0.1724 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.67720741
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404106.94125023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.52983839
PAW double counting = 61021.36393677 -59399.63864776
entropy T*S EENTRO = -0.00128397
eigenvalues EBANDS = -2589.73882758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69159512 eV
energy without entropy = -414.69031115 energy(sigma->0) = -414.69116713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.2102825E-01 (-0.2367645E-04)
number of electron 674.0000009 magnetization -0.0649495
augmentation part 200.1379831 magnetization -0.0378653
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.104437 electrons x Angstroem
Tr[quadrupol] -14434.785094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction 2.737390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94427E-02 rms(broyden)= 0.94421E-02
rms(prec ) = 0.10620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
23.9508 11.1176 3.1559 3.1559 2.2541 2.2541 1.8781 1.8781 1.4800 1.4800
1.1860 1.0280 1.0280 1.0587 1.0587 0.7141 0.7141 0.6492 0.6492 0.6052
0.6052 0.5376 0.5376 0.4991 0.1157 0.4007 0.3652 0.3652 0.3128 0.3128
0.3216 0.2981 0.2847 0.2717 0.2057 0.1999 0.2505 0.2480 0.2480 0.2409
0.1850 0.1789 0.1724 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.38936318
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404109.26823793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.52108568
PAW double counting = 61019.49453314 -59397.75751138
entropy T*S EENTRO = -0.00123872
eigenvalues EBANDS = -2587.14804920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71262337 eV
energy without entropy = -414.71138465 energy(sigma->0) = -414.71221046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) :-0.9117589E-02 (-0.1545471E-04)
number of electron 674.0000009 magnetization -0.0862888
augmentation part 200.1350509 magnetization -0.0634729
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.096488 electrons x Angstroem
Tr[quadrupol] -14434.813026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 2.529028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68753E-02 rms(broyden)= 0.68748E-02
rms(prec ) = 0.84194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
24.2198 10.9197 2.7757 2.5283 2.2118 1.8807 1.8807 1.6368 1.3530 1.3530
0.8866 0.8866 0.8281 0.8281 0.7303 0.7303 0.6672 0.6108 0.6108 0.5282
0.5282 0.4078 0.3616 0.3606 0.3155 0.1620 0.1682 0.1741 0.1887 0.1791
0.2001 0.2058 0.2976 0.2880 0.2765 0.2646 0.2435 0.2495 0.2495 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18104834
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404111.07444568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.52182374
PAW double counting = 61018.64324062 -59396.89831026
entropy T*S EENTRO = -0.00121804
eigenvalues EBANDS = -2585.15131153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72174096 eV
energy without entropy = -414.72052292 energy(sigma->0) = -414.72133495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.2542743E-02 (-0.1535576E-04)
number of electron 674.0000009 magnetization -0.0739228
augmentation part 200.1310577 magnetization -0.0481884
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.083357 electrons x Angstroem
Tr[quadrupol] -14434.918056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction 2.184865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68274E-02 rms(broyden)= 0.68265E-02
rms(prec ) = 0.85679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
24.1590 11.2816 2.7133 2.7133 2.2858 1.8781 1.8781 1.7076 1.3524 1.3524
1.0666 0.8883 0.8883 0.8352 0.8352 0.7083 0.6482 0.6093 0.6093 0.5438
0.5149 0.4276 0.3907 0.3632 0.3338 0.1618 0.1682 0.1741 0.1887 0.1791
0.2001 0.2058 0.3070 0.2979 0.2875 0.2765 0.2564 0.2434 0.2497 0.2497
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83695384
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404114.50295832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53406997
PAW double counting = 61016.00519847 -59394.23860743
entropy T*S EENTRO = -0.00115617
eigenvalues EBANDS = -2581.41521591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72428370 eV
energy without entropy = -414.72312753 energy(sigma->0) = -414.72389831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8523
total energy-change (2. order) :-0.1851421E-02 (-0.4265753E-05)
number of electron 674.0000009 magnetization -0.0541288
augmentation part 200.1303215 magnetization -0.0314865
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.078710 electrons x Angstroem
Tr[quadrupol] -14435.106522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 5.116030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49070E-02 rms(broyden)= 0.49066E-02
rms(prec ) = 0.61442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
24.1547 11.5662 3.0300 2.7011 2.3272 1.8798 1.8798 1.7208 1.3409 1.3409
1.4249 0.9014 0.9014 0.8173 0.8173 0.6880 0.6880 0.6615 0.6029 0.6029
0.5478 0.4842 0.4065 0.3778 0.3627 0.3194 0.1623 0.1682 0.1741 0.1788
0.1892 0.2002 0.2058 0.2978 0.2963 0.2866 0.2761 0.2428 0.2508 0.2508
0.2492 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76814166
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404115.70804399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53522123
PAW double counting = 61016.07999143 -59394.31530414
entropy T*S EENTRO = -0.00116542
eigenvalues EBANDS = -2583.14240774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72613512 eV
energy without entropy = -414.72496971 energy(sigma->0) = -414.72574665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7780
total energy-change (2. order) :-0.8525974E-03 (-0.2923403E-05)
number of electron 674.0000009 magnetization -0.0498489
augmentation part 200.1295384 magnetization -0.0329943
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.072966 electrons x Angstroem
Tr[quadrupol] -14435.208946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction 6.048895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49701E-02 rms(broyden)= 0.49699E-02
rms(prec ) = 0.68602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
24.1630 11.6192 3.3187 2.6886 1.8639 1.8639 2.1544 1.8381 1.3669 1.3669
1.4977 0.8873 0.8873 0.8226 0.8226 0.7620 0.7620 0.6644 0.6020 0.6020
0.5234 0.5234 0.4605 0.3895 0.3598 0.3598 0.1534 0.3186 0.1671 0.1735
0.1791 0.1876 0.2000 0.2058 0.2980 0.2899 0.2899 0.2743 0.2413 0.2506
0.2506 0.2468 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.70103149
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404116.95557873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53794103
PAW double counting = 61015.96493076 -59394.20044028
entropy T*S EENTRO = -0.00119832
eigenvalues EBANDS = -2582.83110552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72698772 eV
energy without entropy = -414.72578940 energy(sigma->0) = -414.72658828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6653
total energy-change (2. order) :-0.3919750E-03 (-0.1247866E-05)
number of electron 674.0000009 magnetization -0.0503396
augmentation part 200.1294476 magnetization -0.0354563
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.069529 electrons x Angstroem
Tr[quadrupol] -14435.272670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 6.386272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35493E-02 rms(broyden)= 0.35491E-02
rms(prec ) = 0.47364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
24.1741 11.6401 3.6239 2.6841 1.8451 1.8451 2.0054 2.0054 1.4152 1.4152
1.3256 1.3256 0.8839 0.8839 0.8189 0.8189 0.7779 0.6507 0.6507 0.5970
0.5970 0.5568 0.4377 0.4377 0.3934 0.3635 0.1528 0.3339 0.3161 0.1670
0.1732 0.1789 0.1876 0.2001 0.2058 0.2967 0.2892 0.2831 0.2722 0.2408
0.2504 0.2504 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03842284
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404117.85480978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.53975276
PAW double counting = 61015.60659822 -59393.84162320
entropy T*S EENTRO = -0.00118887
eigenvalues EBANDS = -2582.27196351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72737970 eV
energy without entropy = -414.72619083 energy(sigma->0) = -414.72698341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6501
total energy-change (2. order) :-0.1787833E-03 (-0.1009944E-05)
number of electron 674.0000009 magnetization -0.0282387
augmentation part 200.1297308 magnetization -0.0144556
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.066717 electrons x Angstroem
Tr[quadrupol] -14435.321660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 6.327094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25076E-02 rms(broyden)= 0.25072E-02
rms(prec ) = 0.25982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
16.1164 9.7438 3.2951 2.5805 2.2019 1.8710 1.8710 1.3939 1.3939 1.1358
1.1358 1.2144 0.8408 0.7031 0.7031 0.7219 0.6280 0.6280 0.5646 0.5646
0.1087 0.3968 0.3809 0.3772 0.3540 0.1666 0.1786 0.1725 0.1860 0.2032
0.3243 0.3087 0.2955 0.2776 0.2716 0.2400 0.2432 0.2486 0.2486 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.97925606
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404118.78011666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54135960
PAW double counting = 61015.03737230 -59393.27117295
entropy T*S EENTRO = -0.00116869
eigenvalues EBANDS = -2581.29051998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72755848 eV
energy without entropy = -414.72638979 energy(sigma->0) = -414.72716892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6228
total energy-change (2. order) : 0.2764244E-03 (-0.5578477E-06)
number of electron 674.0000009 magnetization -0.0080823
augmentation part 200.1301901 magnetization 0.0008228
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.066287 electrons x Angstroem
Tr[quadrupol] -14435.329992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 6.286258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17017E-02 rms(broyden)= 0.17013E-02
rms(prec ) = 0.18855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
16.8074 11.0125 3.4661 2.6568 2.1922 1.7960 1.7960 1.3153 1.3153 1.4309
1.4309 1.2458 0.6832 0.6832 0.8161 0.7263 0.6768 0.6194 0.5677 0.5677
0.4477 0.1150 0.3938 0.3938 0.3571 0.3571 0.1666 0.1785 0.1726 0.1859
0.2035 0.3243 0.3061 0.2956 0.2754 0.2708 0.2400 0.2431 0.2481 0.2481
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.93842225
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404118.96986133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54231886
PAW double counting = 61014.93711654 -59393.17077839
entropy T*S EENTRO = -0.00116525
eigenvalues EBANDS = -2581.06076658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72728206 eV
energy without entropy = -414.72611681 energy(sigma->0) = -414.72689364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6332
total energy-change (2. order) :-0.1523962E-03 (-0.4605898E-06)
number of electron 674.0000009 magnetization -0.0040046
augmentation part 200.1298338 magnetization -0.0001279
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.064519 electrons x Angstroem
Tr[quadrupol] -14435.347056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 6.118639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84208E-03 rms(broyden)= 0.84130E-03
rms(prec ) = 0.10063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
16.7478 11.2900 3.5139 2.6213 2.2549 1.5445 1.5445 1.6337 1.6337 1.4220
1.4220 1.3328 0.8334 0.8334 0.6979 0.6979 0.6595 0.6297 0.6297 0.5685
0.5685 0.1145 0.3945 0.3945 0.3689 0.3542 0.1666 0.1725 0.1786 0.1859
0.2035 0.3280 0.3103 0.2981 0.2876 0.2751 0.2397 0.2423 0.2477 0.2477
0.2494 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.77080937
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404119.54840057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54394964
PAW double counting = 61014.97799781 -59393.21132592
entropy T*S EENTRO = -0.00117550
eigenvalues EBANDS = -2580.31672114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72743445 eV
energy without entropy = -414.72625896 energy(sigma->0) = -414.72704262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5869
total energy-change (2. order) :-0.1732257E-03 (-0.3130150E-06)
number of electron 674.0000009 magnetization -0.0035651
augmentation part 200.1297658 magnetization -0.0012952
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.063267 electrons x Angstroem
Tr[quadrupol] -14435.350725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 5.811150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70922E-03 rms(broyden)= 0.70833E-03
rms(prec ) = 0.89050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
16.7714 11.3063 3.5844 2.6100 2.2753 1.6551 1.6551 1.6274 1.6274 1.4668
1.4655 1.4655 0.8703 0.8703 0.7593 0.7593 0.6533 0.6533 0.6540 0.5705
0.5705 0.1151 0.4342 0.3976 0.3734 0.3734 0.3451 0.1666 0.1725 0.1787
0.1859 0.2028 0.3230 0.3102 0.2948 0.2845 0.2738 0.2668 0.2388 0.2420
0.2474 0.2474 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.46332552
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404119.95348213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54470208
PAW double counting = 61014.89900621 -59393.13180001
entropy T*S EENTRO = -0.00118198
eigenvalues EBANDS = -2579.60560922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72760768 eV
energy without entropy = -414.72642569 energy(sigma->0) = -414.72721368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5097
total energy-change (2. order) :-0.1864061E-03 (-0.2731976E-06)
number of electron 674.0000009 magnetization -0.0033636
augmentation part 200.1298458 magnetization -0.0016292
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.062116 electrons x Angstroem
Tr[quadrupol] -14435.353808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 5.520117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56528E-03 rms(broyden)= 0.56417E-03
rms(prec ) = 0.70385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
16.8056 11.3079 3.9620 2.6118 2.2411 1.7237 1.7237 1.8318 1.8318 1.5426
1.4142 1.4142 0.9561 0.9561 0.7154 0.7154 0.6790 0.6790 0.6544 0.6544
0.5505 0.5505 0.1156 0.4102 0.3898 0.3689 0.3593 0.1666 0.1725 0.1787
0.1859 0.2028 0.3333 0.3177 0.3066 0.2955 0.2727 0.2777 0.2369 0.2595
0.2413 0.2474 0.2474 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.17229653
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404120.30818056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54518407
PAW double counting = 61014.85544063 -59393.08852178
entropy T*S EENTRO = -0.00117931
eigenvalues EBANDS = -2578.96026552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72779408 eV
energy without entropy = -414.72661478 energy(sigma->0) = -414.72740098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4706
total energy-change (2. order) :-0.1666475E-03 (-0.2352172E-06)
number of electron 674.0000009 magnetization -0.0022842
augmentation part 200.1298980 magnetization -0.0008479
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.061232 electrons x Angstroem
Tr[quadrupol] -14435.346335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 5.076134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37877E-03 rms(broyden)= 0.37712E-03
rms(prec ) = 0.42032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
13.3119 7.6788 4.1959 2.3842 2.3842 2.1517 2.1517 1.6502 1.2151 1.2151
1.2219 1.2219 0.7296 0.7296 0.7614 0.7614 0.6833 0.6833 0.5697 0.1039
0.4642 0.4220 0.3972 0.3733 0.3733 0.1665 0.1726 0.1786 0.1858 0.3268
0.3117 0.3045 0.2898 0.2757 0.2712 0.2397 0.2418 0.2535 0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.72831638
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404120.62511288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54563568
PAW double counting = 61014.87229758 -59393.10601861
entropy T*S EENTRO = -0.00117465
eigenvalues EBANDS = -2578.19933608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72796073 eV
energy without entropy = -414.72678608 energy(sigma->0) = -414.72756918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5103
total energy-change (2. order) :-0.1261669E-03 (-0.2331350E-06)
number of electron 674.0000009 magnetization -0.0019795
augmentation part 200.1298998 magnetization -0.0009275
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.062546 electrons x Angstroem
Tr[quadrupol] -14435.193807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 2.012616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14822E-02 rms(broyden)= 0.14817E-02
rms(prec ) = 0.21874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
13.3435 7.7376 4.1426 2.5080 2.5080 2.1579 2.1579 1.5293 1.5293 1.1855
1.1855 1.0340 1.0340 0.7478 0.7478 0.7078 0.7078 0.6871 0.5656 0.5656
0.0412 0.4622 0.4042 0.4042 0.3718 0.3718 0.1665 0.1725 0.1786 0.1850
0.3280 0.3103 0.3034 0.2819 0.2753 0.2701 0.2397 0.2411 0.2535 0.2484
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66479364
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404120.83091700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54597247
PAW double counting = 61014.92497671 -59393.15907135
entropy T*S EENTRO = -0.00116558
eigenvalues EBANDS = -2574.93010764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72808690 eV
energy without entropy = -414.72692132 energy(sigma->0) = -414.72769837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2717
total energy-change (2. order) :-0.1173584E-04 (-0.2642010E-07)
number of electron 674.0000009 magnetization -0.0023614
augmentation part 200.1298860 magnetization -0.0014446
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.063172 electrons x Angstroem
Tr[quadrupol] -14435.117226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 0.524905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13722E-02 rms(broyden)= 0.13717E-02
rms(prec ) = 0.20486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
13.4417 8.0150 4.0961 2.7343 2.7343 2.0704 2.0704 1.2236 1.2236 1.5742
1.5742 1.1319 1.1319 0.7271 0.7271 0.7328 0.7022 0.7022 0.6382 0.0464
0.5696 0.4935 0.4756 0.4120 0.1665 0.1725 0.1785 0.1851 0.3740 0.3740
0.3552 0.3267 0.3103 0.2987 0.2822 0.2753 0.2703 0.2396 0.2410 0.2535
0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17708034
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404120.82799879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54596870
PAW double counting = 61014.94557005 -59393.17965735
entropy T*S EENTRO = -0.00116684
eigenvalues EBANDS = -2573.44532659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72809863 eV
energy without entropy = -414.72693180 energy(sigma->0) = -414.72770969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2862
total energy-change (2. order) :-0.2968829E-04 (-0.2902253E-07)
number of electron 674.0000009 magnetization -0.0014154
augmentation part 200.1298489 magnetization -0.0005533
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.062623 electrons x Angstroem
Tr[quadrupol] -14435.081501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -0.227037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26883E-03 rms(broyden)= 0.26628E-03
rms(prec ) = 0.29323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
13.4880 8.2118 4.2687 2.7708 2.7708 2.1361 2.1361 1.6127 1.6127 1.2413
1.2413 1.1643 1.0439 1.0439 0.7142 0.7142 0.7041 0.7041 0.0167 0.6217
0.5686 0.5094 0.5094 0.4187 0.4187 0.3731 0.3686 0.1665 0.1725 0.1785
0.1851 0.3394 0.3182 0.3097 0.2843 0.2789 0.2686 0.2658 0.2368 0.2412
0.2528 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42514126
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404120.86739952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54597775
PAW double counting = 61014.93633696 -59393.17038982
entropy T*S EENTRO = -0.00117567
eigenvalues EBANDS = -2572.65405114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72812832 eV
energy without entropy = -414.72695266 energy(sigma->0) = -414.72773643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4646
total energy-change (2. order) :-0.8189215E-04 (-0.1428440E-06)
number of electron 674.0000009 magnetization -0.0032111
augmentation part 200.1297419 magnetization -0.0025741
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.061523 electrons x Angstroem
Tr[quadrupol] -14435.078313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -0.406607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12070E-02 rms(broyden)= 0.12064E-02
rms(prec ) = 0.17611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
13.4397 8.1715 4.4865 2.7514 2.7514 2.0692 2.0692 1.3197 1.3197 1.6641
1.6641 1.2168 1.0933 1.0933 0.7158 0.7158 0.7054 0.7054 0.0107 0.6356
0.5739 0.5363 0.5363 0.4525 0.4164 0.3773 0.3773 0.1665 0.1725 0.1784
0.1875 0.1848 0.3475 0.3260 0.2991 0.3109 0.2845 0.2729 0.2719 0.2410
0.2434 0.2477 0.2492 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24557473
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404120.98802993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54614040
PAW double counting = 61014.96068370 -59393.19493059
entropy T*S EENTRO = -0.00118245
eigenvalues EBANDS = -2572.35389792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72821021 eV
energy without entropy = -414.72702776 energy(sigma->0) = -414.72781606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.5451985E-04 (-0.2117525E-07)
number of electron 674.0000009 magnetization -0.0017480
augmentation part 200.1297421 magnetization -0.0006941
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.060955 electrons x Angstroem
Tr[quadrupol] -14435.083488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -0.402853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12531E-02 rms(broyden)= 0.12526E-02
rms(prec ) = 0.18441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
13.0191 8.0169 4.4170 2.8757 2.8757 1.8026 1.8026 1.6830 1.6830 1.2353
0.7124 0.7124 0.8473 0.8473 0.0115 0.5555 0.5555 0.7029 0.7029 0.6471
0.5844 0.4796 0.4050 0.1665 0.1725 0.1866 0.1831 0.3788 0.3493 0.3493
0.3236 0.3088 0.2898 0.2824 0.2716 0.2587 0.2417 0.2430 0.2527 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24933099
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404121.07328401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54615947
PAW double counting = 61014.95405552 -59393.18849380
entropy T*S EENTRO = -0.00118327
eigenvalues EBANDS = -2572.27228148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72826473 eV
energy without entropy = -414.72708146 energy(sigma->0) = -414.72787031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.1197907E-04 (-0.1199955E-07)
number of electron 674.0000009 magnetization -0.0006949
augmentation part 200.1297498 magnetization -0.0000697
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.060663 electrons x Angstroem
Tr[quadrupol] -14435.087794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -0.400929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93800E-03 rms(broyden)= 0.93735E-03
rms(prec ) = 0.13826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
13.1589 8.7951 4.7632 3.0768 2.7388 1.8439 1.8439 1.7456 1.7456 1.4015
1.0038 0.8614 0.7272 0.7272 0.7058 0.7058 0.0121 0.5222 0.5222 0.6273
0.5847 0.5078 0.4759 0.4363 0.3787 0.3593 0.1665 0.1852 0.1776 0.1725
0.3274 0.3158 0.3090 0.2936 0.2823 0.2716 0.2575 0.2418 0.2429 0.2527
0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25125632
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404121.14624714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54626171
PAW double counting = 61014.95833877 -59393.19284552
entropy T*S EENTRO = -0.00118109
eigenvalues EBANDS = -2572.20129161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72827671 eV
energy without entropy = -414.72709562 energy(sigma->0) = -414.72788302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) :-0.3059961E-04 (-0.3782728E-07)
number of electron 674.0000009 magnetization -0.0009775
augmentation part 200.1297486 magnetization -0.0006372
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.060148 electrons x Angstroem
Tr[quadrupol] -14435.102354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -0.218061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73834E-03 rms(broyden)= 0.73750E-03
rms(prec ) = 0.10908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
13.1850 8.9142 5.0281 3.3243 2.7254 1.8081 1.8081 1.8657 1.8657 1.4561
1.0473 0.7665 0.7665 0.8613 0.0129 0.7541 0.7039 0.7039 0.5051 0.5051
0.5938 0.5938 0.4857 0.4516 0.3838 0.3777 0.1665 0.1852 0.1791 0.1725
0.3251 0.3251 0.3157 0.3092 0.2829 0.2760 0.2714 0.2559 0.2529 0.2410
0.2469 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43412530
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404121.23732904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54639441
PAW double counting = 61014.96183315 -59393.19643959
entropy T*S EENTRO = -0.00117965
eigenvalues EBANDS = -2572.29314375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72830731 eV
energy without entropy = -414.72712766 energy(sigma->0) = -414.72791409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2563
total energy-change (2. order) :-0.1721928E-04 (-0.1703315E-07)
number of electron 674.0000009 magnetization -0.0007354
augmentation part 200.1297664 magnetization -0.0003652
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.059904 electrons x Angstroem
Tr[quadrupol] -14435.114465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -0.038446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44541E-03 rms(broyden)= 0.44401E-03
rms(prec ) = 0.65164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
13.2266 9.2023 5.2700 3.3737 2.7480 2.1116 1.8469 1.8469 1.7501 1.5200
1.1120 0.7338 0.7338 0.8543 0.8250 0.7299 0.7299 0.5330 0.5330 0.0143
0.6220 0.6220 0.5337 0.4855 0.4252 0.3787 0.3682 0.1665 0.1853 0.1775
0.1725 0.3324 0.3228 0.3072 0.3036 0.2836 0.2716 0.2633 0.2378 0.2455
0.2429 0.2542 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61374116
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404121.27860658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54641277
PAW double counting = 61014.94383740 -59393.17837609
entropy T*S EENTRO = -0.00117826
eigenvalues EBANDS = -2572.43158677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72832453 eV
energy without entropy = -414.72714627 energy(sigma->0) = -414.72793178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2611
total energy-change (2. order) :-0.1597413E-04 (-0.1678258E-07)
number of electron 674.0000009 magnetization -0.0003970
augmentation part 200.1297720 magnetization -0.0001099
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.059673 electrons x Angstroem
Tr[quadrupol] -14435.125689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 0.139745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24311E-03 rms(broyden)= 0.24055E-03
rms(prec ) = 0.34942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
13.2194 9.2850 5.2802 3.5010 2.7704 2.4486 1.8731 1.8731 1.6292 1.6292
1.0271 1.0271 0.9341 0.7407 0.7407 0.8226 0.5323 0.5323 0.6511 0.6511
0.6164 0.6164 0.0140 0.4902 0.4232 0.3815 0.3705 0.1665 0.1854 0.1776
0.1725 0.2190 0.3336 0.3238 0.3100 0.3055 0.2991 0.2829 0.2721 0.2531
0.2531 0.2426 0.2510 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79193350
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404121.30946824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54643579
PAW double counting = 61014.93052266 -59393.16498843
entropy T*S EENTRO = -0.00117709
eigenvalues EBANDS = -2572.57903055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72834051 eV
energy without entropy = -414.72716342 energy(sigma->0) = -414.72794814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2387
total energy-change (2. order) :-0.1356885E-04 (-0.9035263E-08)
number of electron 674.0000009 magnetization 0.0000420
augmentation part 200.1297689 magnetization 0.0002282
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.059459 electrons x Angstroem
Tr[quadrupol] -14435.135442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 0.316649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26145E-03 rms(broyden)= 0.25909E-03
rms(prec ) = 0.38318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
11.6029 5.5583 3.5905 2.7232 2.2073 2.1233 1.7414 1.3650 1.2589 1.2589
1.2060 1.2060 0.9175 0.9031 0.0121 0.7217 0.7217 0.6243 0.6243 0.5892
0.5052 0.4259 0.3916 0.3916 0.1665 0.1725 0.1806 0.3651 0.3771 0.2061
0.3255 0.3137 0.3035 0.2419 0.2740 0.2661 0.2661 0.2558 0.2491 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96883761
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404121.31726071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54642336
PAW double counting = 61014.92244037 -59393.15682193
entropy T*S EENTRO = -0.00117756
eigenvalues EBANDS = -2572.74822707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72835408 eV
energy without entropy = -414.72717652 energy(sigma->0) = -414.72796156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2564
total energy-change (2. order) :-0.8026582E-05 (-0.1467101E-07)
number of electron 674.0000009 magnetization 0.0000420
augmentation part 200.1297689 magnetization 0.0002282
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.059305 electrons x Angstroem
Tr[quadrupol] -14435.145623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 0.492771 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14496073
Ewald energy TEWEN = 354248.10679854
-Hartree energ DENC = -404121.33245044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54644487
PAW double counting = 61014.91333065 -59393.14762758
entropy T*S EENTRO = -0.00117667
eigenvalues EBANDS = -2572.90927551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72836210 eV
energy without entropy = -414.72718543 energy(sigma->0) = -414.72796988
--------------------------------------------------------------------------------------------------------
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 -73.9372 2 -73.9268 3 -73.9379 4 -73.9288 5 -73.9332
6 -73.9236 7 -73.9316 8 -73.9302 9 -73.9363 10 -73.9312
11 -73.9374 12 -73.9321 13 -73.9331 14 -73.9356 15 -73.9345
16 -73.9302 17 -74.4616 18 -74.4576 19 -74.4511 20 -74.4517
21 -74.4482 22 -74.4525 23 -74.4453 24 -74.4568 25 -74.4529
26 -74.4505 27 -74.4510 28 -74.4546 29 -74.4608 30 -74.4639
31 -74.4501 32 -74.4615 33 -74.4669 34 -74.4500 35 -74.4858
36 -74.4645 37 -74.4489 38 -74.4551 39 -74.4554 40 -74.4663
41 -74.4422 42 -74.4435 43 -74.4410 44 -74.4409 45 -74.4394
46 -74.4563 47 -74.4933 48 -74.4431 49 -73.9464 50 -73.9315
51 -73.9657 52 -73.9272 53 -73.9939 54 -73.9300 55 -73.9406
56 -73.9566 57 -73.9394 58 -73.9347 59 -73.9527 60 -73.9322
61 -73.9570 62 -73.9221 63 -73.9444 64 -73.9598 65 -38.4372
66 -40.3508 67 -39.4766 68 -40.0653 69 -77.0591 70 -76.4730
71 -76.2066 72 -75.8119 73 -94.7780
E-fermi : -0.2839 XC(G=0): -5.1354 alpha+bet : -5.3831
Fermi energy: -0.2838536562
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4563 1.00000
2 -20.8595 1.00000
3 -20.2903 1.00000
4 -19.9421 1.00000
5 -11.1615 1.00000
6 -9.8897 1.00000
7 -9.0614 1.00000
8 -8.5236 1.00000
9 -8.4646 1.00000
10 -8.0564 1.00000
11 -8.0517 1.00000
12 -8.0504 1.00000
13 -8.0450 1.00000
14 -8.0426 1.00000
15 -8.0413 1.00000
16 -7.4243 1.00000
17 -7.3634 1.00000
18 -7.1223 1.00000
19 -7.1190 1.00000
20 -7.1170 1.00000
21 -6.9864 1.00000
22 -6.9819 1.00000
23 -6.9772 1.00000
24 -6.9744 1.00000
25 -6.9649 1.00000
26 -6.9610 1.00000
27 -6.9554 1.00000
28 -6.9512 1.00000
29 -6.9472 1.00000
30 -6.6255 1.00000
31 -6.5392 1.00000
32 -6.5143 1.00000
33 -6.5133 1.00000
34 -6.4906 1.00000
35 -6.2643 1.00000
36 -6.2311 1.00000
37 -6.2150 1.00000
38 -6.2129 1.00000
39 -6.2090 1.00000
40 -6.2077 1.00000
41 -6.2052 1.00000
42 -6.2036 1.00000
43 -6.2024 1.00000
44 -6.2003 1.00000
45 -6.1980 1.00000
46 -6.1968 1.00000
47 -6.1956 1.00000
48 -6.1932 1.00000
49 -6.1890 1.00000
50 -6.1345 1.00000
51 -6.1059 1.00000
52 -6.1006 1.00000
53 -6.0679 1.00000
54 -6.0494 1.00000
55 -6.0434 1.00000
56 -6.0426 1.00000
57 -6.0412 1.00000
58 -6.0381 1.00000
59 -6.0223 1.00000
60 -5.9046 1.00000
61 -5.8483 1.00000
62 -5.8462 1.00000
63 -5.8415 1.00000
64 -5.8407 1.00000
65 -5.8298 1.00000
66 -5.7277 1.00000
67 -5.7249 1.00000
68 -5.7234 1.00000
69 -5.7212 1.00000
70 -5.7189 1.00000
71 -5.7167 1.00000
72 -5.5430 1.00000
73 -5.3771 1.00000
74 -5.3744 1.00000
75 -5.3743 1.00000
76 -5.3715 1.00000
77 -5.3674 1.00000
78 -5.3639 1.00000
79 -5.2819 1.00000
80 -5.2765 1.00000
81 -5.2698 1.00000
82 -5.2433 1.00000
83 -5.2262 1.00000
84 -5.2130 1.00000
85 -5.2092 1.00000
86 -5.2037 1.00000
87 -5.1843 1.00000
88 -5.1759 1.00000
89 -5.1726 1.00000
90 -5.1713 1.00000
91 -5.1688 1.00000
92 -5.1665 1.00000
93 -5.1630 1.00000
94 -5.1296 1.00000
95 -4.7757 1.00000
96 -4.7628 1.00000
97 -4.7622 1.00000
98 -4.7517 1.00000
99 -4.7507 1.00000
100 -4.7487 1.00000
101 -4.7098 1.00000
102 -4.7068 1.00000
103 -4.7058 1.00000
104 -4.7024 1.00000
105 -4.6997 1.00000
106 -4.6991 1.00000
107 -4.6949 1.00000
108 -4.6945 1.00000
109 -4.6932 1.00000
110 -4.6915 1.00000
111 -4.6859 1.00000
112 -4.6687 1.00000
113 -4.5737 1.00000
114 -4.5673 1.00000
115 -4.5654 1.00000
116 -4.5629 1.00000
117 -4.5621 1.00000
118 -4.5570 1.00000
119 -4.3205 1.00000
120 -4.2840 1.00000
121 -4.2826 1.00000
122 -4.2769 1.00000
123 -4.2716 1.00000
124 -4.2669 1.00000
125 -4.2643 1.00000
126 -4.2618 1.00000
127 -4.2593 1.00000
128 -4.1924 1.00000
129 -4.1883 1.00000
130 -4.1805 1.00000
131 -4.1435 1.00000
132 -4.1259 1.00000
133 -4.1186 1.00000
134 -4.1158 1.00000
135 -4.1144 1.00000
136 -4.1106 1.00000
137 -4.1069 1.00000
138 -4.0031 1.00000
139 -3.9744 1.00000
140 -3.9716 1.00000
141 -3.9661 1.00000
142 -3.9650 1.00000
143 -3.9611 1.00000
144 -3.9567 1.00000
145 -3.9522 1.00000
146 -3.9516 1.00000
147 -3.8422 1.00000
148 -3.8395 1.00000
149 -3.8162 1.00000
150 -3.7392 1.00000
151 -3.7353 1.00000
152 -3.7348 1.00000
153 -3.7346 1.00000
154 -3.7250 1.00000
155 -3.7097 1.00000
156 -3.6502 1.00000
157 -3.6450 1.00000
158 -3.6405 1.00000
159 -3.5360 1.00000
160 -3.4873 1.00000
161 -3.4820 1.00000
162 -3.4811 1.00000
163 -3.4753 1.00000
164 -3.4718 1.00000
165 -3.4655 1.00000
166 -3.3864 1.00000
167 -3.3793 1.00000
168 -3.3768 1.00000
169 -3.3725 1.00000
170 -3.3674 1.00000
171 -3.3595 1.00000
172 -3.3415 1.00000
173 -3.3216 1.00000
174 -3.3128 1.00000
175 -3.3054 1.00000
176 -3.3000 1.00000
177 -3.2951 1.00000
178 -3.2895 1.00000
179 -3.2857 1.00000
180 -3.2845 1.00000
181 -3.2832 1.00000
182 -3.2818 1.00000
183 -3.2775 1.00000
184 -3.2763 1.00000
185 -3.2761 1.00000
186 -3.2727 1.00000
187 -3.2709 1.00000
188 -3.2681 1.00000
189 -3.2662 1.00000
190 -3.2633 1.00000
191 -3.2585 1.00000
192 -3.2559 1.00000
193 -3.1906 1.00000
194 -3.1641 1.00000
195 -3.1504 1.00000
196 -3.1444 1.00000
197 -3.1420 1.00000
198 -3.1345 1.00000
199 -3.1243 1.00000
200 -3.0968 1.00000
201 -3.0883 1.00000
202 -3.0814 1.00000
203 -3.0750 1.00000
204 -3.0605 1.00000
205 -3.0213 1.00000
206 -3.0086 1.00000
207 -2.9970 1.00000
208 -2.9936 1.00000
209 -2.9854 1.00000
210 -2.9849 1.00000
211 -2.9673 1.00000
212 -2.9605 1.00000
213 -2.9540 1.00000
214 -2.9414 1.00000
215 -2.8596 1.00000
216 -2.6722 1.00000
217 -2.5845 1.00000
218 -2.5816 1.00000
219 -2.5788 1.00000
220 -2.5763 1.00000
221 -2.5687 1.00000
222 -2.5662 1.00000
223 -2.5166 1.00000
224 -2.5137 1.00000
225 -2.5112 1.00000
226 -2.5091 1.00000
227 -2.5067 1.00000
228 -2.5036 1.00000
229 -2.4559 1.00000
230 -2.4533 1.00000
231 -2.4469 1.00000
232 -2.4117 1.00000
233 -2.3891 1.00000
234 -2.3748 1.00000
235 -2.3293 1.00000
236 -2.3118 1.00000
237 -2.3079 1.00000
238 -2.3046 1.00000
239 -2.2976 1.00000
240 -2.2943 1.00000
241 -2.2903 1.00000
242 -2.2384 1.00000
243 -2.2221 1.00000
244 -2.2161 1.00000
245 -2.2100 1.00000
246 -2.2046 1.00000
247 -2.1144 1.00000
248 -1.9823 1.00000
249 -1.9420 1.00000
250 -1.9208 1.00000
251 -1.9201 1.00000
252 -1.9133 1.00000
253 -1.9097 1.00000
254 -1.9022 1.00000
255 -1.8741 1.00000
256 -1.8554 1.00000
257 -1.8421 1.00000
258 -1.8343 1.00000
259 -1.8319 1.00000
260 -1.8282 1.00000
261 -1.8251 1.00000
262 -1.8182 1.00000
263 -1.8012 1.00000
264 -1.8004 1.00000
265 -1.7959 1.00000
266 -1.7942 1.00000
267 -1.7937 1.00000
268 -1.7734 1.00000
269 -1.6364 1.00000
270 -1.6218 1.00000
271 -1.6203 1.00000
272 -1.6142 1.00000
273 -1.6085 1.00000
274 -1.6058 1.00000
275 -1.5715 1.00000
276 -1.5588 1.00000
277 -1.5536 1.00000
278 -1.5496 1.00000
279 -1.5349 1.00000
280 -1.5109 1.00000
281 -1.5087 1.00000
282 -1.4994 1.00000
283 -1.4967 1.00000
284 -1.4888 1.00000
285 -1.4750 1.00000
286 -1.4661 1.00000
287 -1.4494 1.00000
288 -1.3489 1.00000
289 -1.3465 1.00000
290 -1.3415 1.00000
291 -1.3405 1.00000
292 -1.3357 1.00000
293 -1.3317 1.00000
294 -1.3069 1.00000
295 -1.2321 1.00000
296 -1.2291 1.00000
297 -1.2227 1.00000
298 -1.0548 1.00000
299 -1.0425 1.00000
300 -1.0090 1.00000
301 -0.8253 1.00000
302 -0.8236 1.00000
303 -0.8202 1.00000
304 -0.8184 1.00000
305 -0.8155 1.00000
306 -0.8123 1.00000
307 -0.7548 1.00000
308 -0.7525 1.00000
309 -0.6621 1.00000
310 -0.6348 1.00000
311 -0.6206 1.00000
312 -0.6187 1.00000
313 -0.6130 1.00000
314 -0.5979 1.00000
315 -0.5668 1.00000
316 -0.5058 1.00000
317 -0.4886 1.00000
318 -0.4507 1.00001
319 -0.4163 1.00058
320 -0.4144 1.00069
321 -0.4104 1.00101
322 -0.3094 0.87650
323 -0.2975 0.72148
324 -0.2523 0.06684
325 -0.2500 0.04840
326 -0.2472 0.02891
327 -0.2442 0.01166
328 -0.2419 0.00071
329 -0.2412 -0.00225
330 -0.2400 -0.00704
331 -0.2381 -0.01398
332 -0.2360 -0.02016
333 -0.2304 -0.03094
334 -0.2257 -0.03484
335 -0.2228 -0.03545
336 -0.1866 -0.00953
337 -0.1857 -0.00898
338 -0.1819 -0.00702
339 -0.0424 -0.00000
340 -0.0285 -0.00000
341 -0.0102 -0.00000
342 -0.0055 -0.00000
343 -0.0040 -0.00000
344 -0.0031 -0.00000
345 0.0003 -0.00000
346 0.0077 -0.00000
347 0.0120 -0.00000
348 0.0158 -0.00000
349 0.0209 -0.00000
350 0.0226 -0.00000
351 0.0243 -0.00000
352 0.0304 -0.00000
353 0.1036 -0.00000
354 0.3006 -0.00000
355 0.3017 -0.00000
356 0.3032 -0.00000
357 0.3299 -0.00000
358 0.3304 -0.00000
359 0.3311 -0.00000
360 0.3960 -0.00000
361 0.6497 -0.00000
362 0.6677 -0.00000
363 0.7050 -0.00000
364 1.3980 0.00000
365 1.7804 0.00000
366 1.7827 0.00000
367 1.7836 0.00000
368 1.7855 0.00000
369 1.7865 0.00000
370 1.7884 0.00000
371 1.9585 0.00000
372 2.0458 0.00000
373 2.0954 0.00000
374 2.0978 0.00000
375 2.1084 0.00000
376 2.1223 0.00000
377 2.1363 0.00000
378 2.1400 0.00000
379 2.2405 0.00000
380 2.3059 0.00000
381 2.3144 0.00000
382 2.3224 0.00000
383 2.3267 0.00000
384 2.3437 0.00000
385 2.3967 0.00000
386 2.4483 0.00000
387 2.4612 0.00000
388 2.4653 0.00000
389 2.7905 0.00000
390 2.7947 0.00000
391 2.8077 0.00000
392 3.1362 0.00000
393 3.4037 0.00000
394 3.4278 0.00000
395 3.4538 0.00000
396 3.4674 0.00000
397 3.5090 0.00000
398 3.5882 0.00000
399 4.3013 0.00000
400 4.3541 0.00000
401 4.4253 0.00000
402 4.4299 0.00000
403 4.5175 0.00000
404 4.5769 0.00000
405 4.8385 0.00000
406 5.0473 0.00000
407 5.1961 0.00000
408 5.2066 0.00000
409 5.2721 0.00000
410 5.3090 0.00000
411 5.3421 0.00000
412 5.3588 0.00000
413 5.3786 0.00000
414 5.5876 0.00000
415 5.6668 0.00000
416 5.7267 0.00000
417 5.7531 0.00000
418 5.7719 0.00000
419 5.8261 0.00000
420 5.8717 0.00000
421 5.8869 0.00000
422 5.9936 0.00000
423 6.1502 0.00000
424 6.2308 0.00000
425 6.2894 0.00000
426 6.3335 0.00000
427 6.3559 0.00000
428 6.3792 0.00000
429 6.4281 0.00000
430 6.5671 0.00000
431 6.6942 0.00000
432 6.7567 0.00000
433 6.7837 0.00000
434 6.8264 0.00000
435 6.8480 0.00000
436 6.8744 0.00000
437 6.9531 0.00000
438 7.0833 0.00000
439 7.1034 0.00000
440 7.1211 0.00000
441 7.1536 0.00000
442 7.1954 0.00000
443 7.2074 0.00000
444 7.2842 0.00000
445 7.3498 0.00000
446 7.3773 0.00000
447 7.4504 0.00000
448 7.4955 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.4562 1.00000
2 -20.8594 1.00000
3 -20.2903 1.00000
4 -19.9420 1.00000
5 -11.1614 1.00000
6 -9.6463 1.00000
7 -9.0640 1.00000
8 -8.9620 1.00000
9 -8.4675 1.00000
10 -8.3563 1.00000
11 -8.3505 1.00000
12 -8.2804 1.00000
13 -7.6459 1.00000
14 -7.4663 1.00000
15 -7.4632 1.00000
16 -7.3358 1.00000
17 -7.1879 1.00000
18 -7.1343 1.00000
19 -7.1305 1.00000
20 -7.1257 1.00000
21 -7.1143 1.00000
22 -6.9517 1.00000
23 -6.9473 1.00000
24 -6.8929 1.00000
25 -6.7929 1.00000
26 -6.7904 1.00000
27 -6.7537 1.00000
28 -6.7281 1.00000
29 -6.7244 1.00000
30 -6.6790 1.00000
31 -6.6256 1.00000
32 -6.6107 1.00000
33 -6.5598 1.00000
34 -6.5210 1.00000
35 -6.5080 1.00000
36 -6.5017 1.00000
37 -6.4818 1.00000
38 -6.4027 1.00000
39 -6.3913 1.00000
40 -6.3880 1.00000
41 -6.3638 1.00000
42 -6.3601 1.00000
43 -6.2651 1.00000
44 -6.2506 1.00000
45 -6.2412 1.00000
46 -6.2123 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.81171
E6 (eV) : -20.0052
E8 (eV) : -17.8065
% 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 389846.69861389040.88987************ -398.85089 -95.72191 77.55281
Hartree400027.31508399395.41164************ -276.52750 -104.04004 85.99752
E(xc) -2989.48997 -2990.08592 -3008.35682 -0.47993 -0.01424 -0.01744
Local ************************807765.56498 662.21127 200.56118 -168.65818
n-local 309.27111 308.00659 243.96305 -0.44280 2.50386 -0.19419
augment 3335.37299 3336.65294 3450.37333 0.48282 -1.31664 -0.03261
Kinetic 9849.81747 9855.63115 10161.37875 15.86236 -4.88553 5.12214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76425 -39.67438 -26.80574 0.01487 0.01408 -0.01482
-------------------------------------------------------------------------------------
Total -71.68336 -68.83251 -1.34360 2.27020 -2.89925 -0.24475
in kB -37.13607 -35.65917 -0.69606 1.17609 -1.50198 -0.12679
external pressure = -24.50 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449240 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
-----------------------------------------------------------------------------------------------
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0.492E+00 0.392E+00 0.287E+04 -.514E+00 -.394E+00 -.287E+04 0.231E-01 0.475E-03 -.999E+00 -.576E-04 0.130E-03 -.298E-02
0.102E+01 -.212E+01 0.107E+04 -.103E+01 0.211E+01 -.107E+04 0.678E-02 0.519E-02 -.404E+00 -.500E-04 -.233E-03 -.989E-02
-.110E+01 0.808E+00 0.107E+04 0.112E+01 -.794E+00 -.107E+04 -.295E-01 -.241E-01 -.403E+00 -.324E-03 -.349E-04 -.990E-02
-.256E+01 -.219E+01 0.107E+04 0.255E+01 0.222E+01 -.107E+04 0.134E-01 -.327E-01 -.429E+00 -.350E-03 -.272E-03 -.981E-02
0.536E+01 0.137E+01 0.107E+04 -.534E+01 -.136E+01 -.107E+04 -.405E-01 -.187E-01 -.405E+00 -.101E-03 0.209E-03 -.976E-02
-.648E+00 0.125E+01 0.106E+04 0.615E+00 -.124E+01 -.106E+04 0.432E-01 -.121E-01 -.388E+00 -.871E-04 -.115E-03 -.983E-02
0.323E+01 0.505E+01 0.107E+04 -.320E+01 -.504E+01 -.106E+04 -.180E-01 -.254E-01 -.406E+00 -.121E-04 -.526E-05 -.977E-02
0.721E+00 -.155E+01 0.107E+04 -.710E+00 0.159E+01 -.107E+04 -.128E-01 -.435E-01 -.369E+00 -.351E-03 -.399E-03 -.975E-02
0.211E+01 0.278E+01 0.106E+04 -.200E+01 -.275E+01 -.106E+04 -.111E+00 -.543E-01 -.487E+00 -.363E-03 -.949E-04 -.986E-02
-.490E+01 0.940E+00 0.107E+04 0.487E+01 -.873E+00 -.107E+04 0.525E-01 -.830E-01 -.426E+00 0.956E-04 0.774E-04 -.960E-02
-.140E+01 -.604E+01 0.107E+04 0.142E+01 0.603E+01 -.107E+04 -.569E-02 0.722E-02 -.402E+00 0.355E-04 0.361E-04 -.951E-02
0.710E+00 0.116E+01 0.107E+04 -.720E+00 -.117E+01 -.107E+04 0.238E-01 -.206E-02 -.413E+00 0.329E-03 0.369E-03 -.952E-02
0.287E+01 -.606E+01 0.107E+04 -.287E+01 0.603E+01 -.107E+04 -.514E-02 0.468E-01 -.403E+00 0.363E-03 0.541E-04 -.955E-02
-.337E+01 0.357E+01 0.107E+04 0.336E+01 -.355E+01 -.107E+04 0.106E-01 -.232E-01 -.421E+00 -.309E-04 0.142E-03 -.963E-02
-.133E+00 0.139E-01 0.107E+04 0.117E+00 -.106E-01 -.106E+04 0.976E-02 0.387E-02 -.433E+00 0.360E-03 0.150E-03 -.961E-02
-.182E+01 0.596E+01 0.107E+04 0.175E+01 -.595E+01 -.107E+04 0.935E-01 -.236E-01 -.419E+00 0.408E-03 0.270E-03 -.962E-02
0.464E-01 -.393E+01 0.106E+04 -.188E-01 0.384E+01 -.106E+04 -.245E-01 0.952E-01 -.482E+00 0.777E-04 -.154E-03 -.956E-02
0.973E+01 0.207E+02 -.749E+03 -.969E+01 -.206E+02 0.749E+03 -.250E-01 -.715E-01 0.238E+00 0.484E-03 0.364E-03 -.961E-02
0.175E+02 -.557E+01 -.743E+03 -.175E+02 0.556E+01 0.743E+03 -.223E-01 0.160E-02 0.277E+00 0.372E-03 0.318E-03 -.976E-02
0.136E+02 0.121E+02 -.774E+03 -.135E+02 -.121E+02 0.774E+03 -.969E-01 -.618E-01 0.252E+00 -.108E-03 0.113E-03 -.974E-02
0.419E+01 -.308E+01 -.764E+03 -.424E+01 0.304E+01 0.764E+03 0.281E-01 0.298E-01 0.399E+00 -.116E-03 -.365E-04 -.980E-02
0.185E+01 0.150E+02 -.771E+03 -.178E+01 -.150E+02 0.771E+03 -.660E-01 -.189E-01 0.424E+00 0.424E-03 0.270E-03 -.964E-02
-.369E+01 -.599E+01 -.775E+03 0.367E+01 0.599E+01 0.775E+03 0.217E-01 0.308E-02 0.433E+00 -.258E-03 -.214E-03 -.972E-02
0.364E+01 0.710E+01 -.773E+03 -.363E+01 -.714E+01 0.773E+03 0.120E-02 0.397E-01 0.425E+00 -.180E-03 -.247E-03 -.975E-02
0.785E+01 -.829E+01 -.768E+03 -.783E+01 0.834E+01 0.767E+03 -.226E-01 -.364E-01 0.418E+00 0.485E-03 0.636E-04 -.969E-02
-.173E+02 -.793E+01 -.755E+03 0.173E+02 0.786E+01 0.755E+03 0.364E-01 0.636E-01 0.392E+00 -.444E-03 -.157E-03 -.970E-02
-.122E+02 0.170E+02 -.742E+03 0.123E+02 -.170E+02 0.742E+03 -.295E-01 -.246E-01 0.527E+00 0.128E-03 0.186E-03 -.962E-02
-.495E+01 -.102E+02 -.732E+03 0.498E+01 0.102E+02 0.732E+03 0.204E-02 0.294E-01 0.176E+00 0.187E-03 0.173E-03 -.963E-02
-.991E+01 0.696E+01 -.768E+03 0.987E+01 -.698E+01 0.768E+03 0.448E-01 0.113E-01 0.457E+00 -.503E-03 -.773E-04 -.975E-02
-.774E+01 -.173E+02 -.761E+03 0.774E+01 0.173E+02 0.761E+03 0.650E-02 -.245E-02 0.471E+00 -.443E-03 -.320E-03 -.974E-02
-.181E+01 -.228E+01 -.774E+03 0.177E+01 0.230E+01 0.774E+03 0.512E-01 -.166E-01 0.445E+00 -.387E-03 -.472E-03 -.975E-02
0.369E+01 -.232E+02 -.763E+03 -.369E+01 0.231E+02 0.763E+03 0.110E-02 0.116E+00 0.264E+00 0.216E-03 -.139E-04 -.971E-02
-.394E+01 0.561E+01 -.774E+03 0.392E+01 -.556E+01 0.774E+03 0.272E-01 -.538E-01 0.424E+00 0.143E-03 0.419E-04 -.965E-02
0.142E+02 0.663E+02 -.242E+04 -.141E+02 -.669E+02 0.241E+04 -.203E+00 0.681E+00 0.178E+01 0.377E-03 0.239E-03 -.313E-02
0.284E+02 0.687E+02 -.259E+04 -.284E+02 -.688E+02 0.259E+04 -.365E-01 0.151E+00 0.106E+01 0.284E-03 0.154E-03 -.291E-02
0.800E+02 0.652E+02 -.250E+04 -.806E+02 -.662E+02 0.250E+04 0.610E+00 0.105E+01 0.261E+01 0.264E-03 0.251E-03 -.298E-02
-.150E+02 0.794E+02 -.259E+04 0.150E+02 -.794E+02 0.259E+04 -.355E-01 -.613E-01 0.715E+00 0.242E-03 0.258E-03 -.302E-02
0.272E+02 -.935E+02 -.245E+04 -.267E+02 0.946E+02 0.245E+04 -.530E+00 -.111E+01 0.213E+01 0.333E-03 0.145E-03 -.331E-02
0.122E+02 -.268E+02 -.262E+04 -.123E+02 0.270E+02 0.262E+04 0.866E-01 -.992E-01 0.935E+00 0.315E-03 0.929E-04 -.315E-02
0.556E+02 -.335E+02 -.257E+04 -.560E+02 0.338E+02 0.257E+04 0.402E+00 -.232E+00 0.122E+01 0.196E-03 0.747E-04 -.309E-02
0.833E+01 0.673E+01 -.263E+04 -.835E+01 -.669E+01 0.263E+04 0.150E-01 -.113E-01 0.102E+01 0.192E-03 0.545E-04 -.291E-02
0.144E+02 0.207E+02 -.263E+04 -.145E+02 -.209E+02 0.263E+04 0.582E-01 0.162E+00 0.106E+01 -.237E-03 -.231E-03 -.293E-02
0.114E+01 0.147E+02 -.261E+04 -.131E+01 -.147E+02 0.261E+04 0.144E+00 0.162E-01 0.108E+01 -.283E-03 0.472E-04 -.292E-02
-.285E+02 0.216E+02 -.262E+04 0.285E+02 -.216E+02 0.262E+04 0.535E-02 0.184E-01 0.102E+01 -.296E-03 -.183E-03 -.311E-02
-.926E+02 0.257E+02 -.253E+04 0.926E+02 -.258E+02 0.253E+04 -.209E-01 0.101E+00 0.581E+00 -.365E-03 0.198E-04 -.300E-02
-.150E+02 -.266E+02 -.263E+04 0.150E+02 0.265E+02 0.263E+04 0.114E-01 0.672E-01 0.987E+00 -.315E-03 -.292E-03 -.298E-02
-.535E+02 -.954E+02 -.249E+04 0.539E+02 0.956E+02 0.249E+04 -.331E+00 -.216E-01 0.556E-01 -.212E-03 -.185E-03 -.314E-02
-.567E+01 -.587E+02 -.261E+04 0.578E+01 0.588E+02 0.261E+04 -.112E+00 -.404E-01 0.973E+00 -.195E-03 -.273E-03 -.319E-02
-.391E+02 -.321E+02 -.261E+04 0.390E+02 0.321E+02 0.261E+04 0.774E-01 0.361E-01 0.957E+00 -.320E-03 -.191E-03 -.296E-02
-.217E+02 0.494E+02 -.267E+03 0.215E+02 -.484E+02 0.268E+03 -.270E+00 0.860E+00 0.610E+00 -.104E-05 0.423E-05 0.191E-03
-.591E+02 -.686E+02 -.270E+03 0.640E+02 0.740E+02 0.266E+03 -.448E+01 -.509E+01 0.353E+01 -.480E-05 -.822E-05 0.164E-03
-.294E+02 0.341E+02 -.315E+03 0.352E+02 -.369E+02 0.317E+03 -.645E+01 0.312E+01 -.248E+01 0.492E-04 -.700E-05 0.204E-03
0.155E+02 -.928E+02 -.329E+03 -.153E+02 0.999E+02 0.331E+03 -.479E+00 -.752E+01 -.223E+01 0.155E-04 0.336E-04 0.201E-03
-.229E+02 -.595E+02 -.168E+04 -.144E+01 0.438E+02 0.168E+04 0.247E+02 0.145E+02 -.523E+01 0.263E-04 0.982E-06 0.107E-02
0.180E+03 0.174E+01 -.183E+04 -.213E+03 -.233E+02 0.182E+04 0.335E+02 0.218E+02 0.162E+02 0.955E-04 0.534E-04 0.117E-02
-.221E+03 0.234E+03 -.165E+04 0.248E+03 -.261E+03 0.164E+04 -.278E+02 0.269E+02 0.264E+01 -.767E-06 -.135E-05 0.126E-02
0.243E+03 -.119E+02 -.167E+04 -.284E+03 0.144E+02 0.168E+04 0.437E+02 -.359E+01 -.483E+01 0.137E-04 -.286E-04 0.137E-02
-.134E+03 -.132E+03 -.173E+04 0.138E+03 0.142E+03 0.174E+04 -.606E+01 -.103E+02 -.113E+02 -.670E-05 -.399E-04 0.137E-02
-----------------------------------------------------------------------------------------------
-.566E+02 -.412E+02 0.238E+01 0.853E-13 0.654E-12 -.246E-10 0.566E+02 0.412E+02 -.197E+01 0.172E-03 -.164E-04 -.399E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00482 6.36654 0.02896 -0.008616 0.001242 -0.000933
9.61917 8.76592 0.02519 0.001002 0.002782 -0.013941
8.23406 6.36591 0.03151 0.004667 0.009650 0.001653
6.84791 8.76691 0.02864 -0.001756 -0.000932 0.008045
12.39121 3.96431 0.03101 0.000869 0.004317 0.007567
11.00535 1.56481 0.03018 0.008471 -0.002965 0.021316
9.61977 3.96541 0.02844 -0.001696 0.007910 0.003613
2.68910 1.56562 0.02858 0.008632 0.005301 -0.000820
15.16306 8.76663 0.03313 0.001512 0.000196 0.011683
13.77616 6.36604 0.03045 -0.006343 0.003544 -0.007746
12.39029 8.76599 0.02947 -0.002622 0.004163 -0.002806
5.46171 6.36573 0.03150 0.007877 0.003214 -0.001529
8.23379 1.56405 0.02975 -0.003909 0.004460 0.007449
6.84790 3.96520 0.03186 0.003027 0.001270 0.007291
5.46184 1.56491 0.03124 -0.008970 -0.004320 -0.000913
4.07563 3.96499 0.03045 0.000908 -0.002023 0.001376
12.39034 7.16336 2.32437 -0.001433 0.002073 -0.033392
11.00563 4.76379 2.32413 -0.015804 -0.009871 -0.012796
9.61935 7.16535 2.32739 0.000168 -0.003194 -0.042250
13.78039 4.76364 2.32823 -0.018436 -0.008493 -0.058169
11.00377 9.56428 2.32477 0.009382 -0.002056 -0.032023
4.07774 2.36659 2.32919 0.011699 -0.013418 -0.031164
8.23521 9.56600 2.32014 -0.001936 -0.005095 -0.031504
12.39729 2.36679 2.33125 -0.001739 -0.017557 -0.038597
8.23072 4.76588 2.32741 0.017769 -0.016186 -0.022646
6.84661 7.16220 2.32848 0.013023 -0.000954 -0.041594
5.46032 4.76402 2.33044 0.014333 -0.014480 -0.077565
15.16368 7.15961 2.32789 -0.006500 0.014319 -0.054397
9.62009 2.36378 2.32469 0.001793 -0.003063 -0.007703
13.77649 9.56453 2.32675 -0.005363 0.007169 -0.017803
6.84344 2.36531 2.32790 0.019579 -0.014032 -0.028345
16.54961 9.55948 2.33029 0.003306 0.004738 -0.016930
5.46439 3.16063 4.58836 0.012903 -0.017335 -0.014522
4.07518 5.55893 4.57629 -0.010701 -0.004456 -0.047445
2.69664 3.15968 4.59120 -0.033111 -0.018571 -0.018461
12.38683 5.55558 4.57504 -0.019986 -0.004467 -0.012760
6.85229 0.76098 4.58186 -0.001498 0.004965 0.032114
11.00455 7.95810 4.57814 0.004560 0.001842 0.004655
4.07582 0.75609 4.57687 0.005477 0.001591 0.011041
13.77702 7.96297 4.57458 -0.002067 0.016613 -0.003312
9.61811 5.55256 4.58446 -0.000406 -0.005907 0.019154
8.23730 3.15620 4.57931 0.022913 -0.021771 0.050348
6.85068 5.55514 4.58493 0.032281 0.006147 -0.059379
11.00339 3.15767 4.58193 -0.000398 -0.009488 0.012595
8.23288 7.96105 4.57605 0.004765 -0.004078 0.003198
1.30121 0.75918 4.57600 0.007307 -0.000493 0.014861
5.46229 7.95517 4.58682 0.004361 0.032722 -0.016003
9.61733 0.76108 4.58305 0.004831 -0.000041 0.026285
6.86513 3.93164 6.87239 -0.084037 0.021840 -0.174349
5.46065 1.53992 6.87045 -0.000964 -0.001424 0.061153
4.06141 3.94726 6.86660 -0.012572 -0.003851 -0.071490
8.23631 1.55249 6.90649 0.003716 -0.030697 -0.000897
5.46933 6.36600 6.84756 -0.002273 -0.022068 -0.074613
15.15666 8.75981 6.87505 -0.003599 0.009660 0.058872
13.75479 6.36331 6.84688 -0.005186 0.014929 -0.016266
12.38764 8.75415 6.87193 -0.000470 0.026356 0.040483
2.68571 1.54127 6.87167 0.001607 0.007907 0.047285
12.38044 3.94973 6.87320 -0.024358 0.008124 0.049032
11.00471 1.54926 6.87366 -0.009014 0.010660 0.046206
9.61985 3.94432 6.90564 0.053686 -0.019302 -0.014584
9.61878 8.74758 6.87383 0.006205 0.021749 0.032623
8.24701 6.35741 6.88322 0.056449 0.145422 -0.252236
6.85371 8.75611 6.87320 0.003807 0.014812 0.057171
11.00089 6.34950 6.87566 -0.017522 -0.011964 0.041757
8.26602 3.49949 9.36799 -0.441870 1.858628 1.583708
8.15464 5.50450 8.97463 0.447329 0.348716 -0.376545
5.56319 4.74658 9.45667 -0.590364 0.258234 -0.088648
4.78265 6.08380 9.41062 -0.292812 -0.425464 -0.066356
7.57312 4.85145 9.43060 0.380132 -1.188859 -0.303491
4.70171 5.13918 9.12962 0.643876 0.265464 0.596113
8.66511 3.47419 10.89894 -1.287629 -0.173160 -0.141063
6.24380 4.70445 11.44616 2.792498 -1.065574 0.541075
7.76738 4.67038 11.33649 -1.690762 -0.005122 -1.071737
-----------------------------------------------------------------------------------
total drift: -0.000206 0.000291 0.005248
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.5400761630 eV
energy without entropy= -452.5388994894 energy(sigma->0) = -452.53968394
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.214 7.202 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 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.202 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.274 7.197 7.836
18 0.366 0.273 7.197 7.836
19 0.366 0.273 7.198 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.837
22 0.366 0.274 7.198 7.837
23 0.365 0.273 7.198 7.837
24 0.365 0.273 7.196 7.835
25 0.366 0.273 7.197 7.836
26 0.366 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 0.273 7.196 7.834
30 0.366 0.274 7.196 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.275 7.195 7.836
34 0.367 0.275 7.200 7.842
35 0.366 0.276 7.193 7.835
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.198 7.836
38 0.366 0.273 7.198 7.837
39 0.366 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 7.837
43 0.366 0.274 7.200 7.840
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.192 7.835
48 0.366 0.273 7.199 7.837
49 0.368 0.215 7.221 7.804
50 0.375 0.214 7.205 7.795
51 0.360 0.212 7.212 7.783
52 0.374 0.215 7.203 7.792
53 0.365 0.218 7.215 7.798
54 0.375 0.215 7.205 7.795
55 0.376 0.214 7.212 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 7.205 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.217 7.207 7.800
61 0.376 0.217 7.201 7.794
62 0.381 0.221 7.220 7.822
63 0.376 0.216 7.203 7.795
64 0.376 0.217 7.201 7.794
65 0.661 0.225 0.097 0.983
66 1.165 0.668 0.346 2.180
67 1.130 0.629 0.337 2.096
68 1.158 0.612 0.341 2.111
69 0.154 0.624 0.000 0.778
70 0.148 0.636 0.000 0.784
71 0.155 0.617 0.000 0.772
72 0.155 0.617 0.000 0.772
73 0.529 0.659 0.087 1.275
--------------------------------------------------
tot 28.94 20.92 462.08 511.93
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): 5912.453
User time (sec): 4653.530
System time (sec): 1258.923
Elapsed time (sec): 5916.968
Maximum memory used (kb): 216540.
Average memory used (kb): N/A
Minor page faults: 134013
Major page faults: 0
Voluntary context switches: 2776