iterations/neb0_image03_iter14_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 2024.09.18 09:00:27
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 4 2.77 3 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.411 0.663 0.001- 14 2.77 1 2.77 7 2.77 2 2.77 4 2.77 12 2.77 25 2.80 19 2.80
26 2.80
4 0.161 0.913 0.001- 8 2.77 6 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.80 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 7 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.80 24 2.80
20 2.80
6 0.911 0.163 0.001- 13 2.77 4 2.77 8 2.77 9 2.77 7 2.77 5 2.77 29 2.80 32 2.80
24 2.81
7 0.661 0.413 0.001- 6 2.77 5 2.77 3 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 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 4 2.77 10 2.77 11 2.77 30 2.79 32 2.79
28 2.80
10 0.911 0.663 0.001- 12 2.77 9 2.77 11 2.77 16 2.77 1 2.77 5 2.77 17 2.79 28 2.80
20 2.80
11 0.661 0.913 0.001- 13 2.77 1 2.77 10 2.77 15 2.77 9 2.77 2 2.77 21 2.80 30 2.80
17 2.80
12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 14 2.77 3 2.77 28 2.79 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 7 2.77 14 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 13 2.77 12 2.77 25 2.80 31 2.80
27 2.80
15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 5 2.77 12 2.77 10 2.77 14 2.77 8 2.77 15 2.77 20 2.80 22 2.80
27 2.80
17 0.745 0.746 0.080- 40 2.75 38 2.76 36 2.76 18 2.77 28 2.77 20 2.77 30 2.77 19 2.77
21 2.77 10 2.79 1 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.75 41 2.76 44 2.76 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77
25 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 25 2.77 18 2.77 17 2.77
26 2.77 3 2.80 1 2.80 2 2.80
20 0.995 0.496 0.080- 36 2.75 34 2.75 28 2.77 27 2.77 22 2.77 35 2.77 24 2.77 17 2.77
18 2.77 16 2.80 10 2.80 5 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.244 0.247 0.080- 35 2.76 39 2.76 33 2.76 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77
23 2.77 16 2.80 15 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.76 21 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- 44 2.76 46 2.76 35 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78
32 2.78 5 2.80 8 2.80 6 2.81
25 0.494 0.496 0.080- 41 2.76 42 2.76 43 2.76 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77
18 2.78 14 2.80 3 2.80 7 2.80
26 0.244 0.746 0.080- 45 2.76 47 2.76 43 2.77 32 2.77 25 2.77 27 2.77 28 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 2.75 43 2.76 33 2.76 28 2.77 20 2.77 22 2.77 26 2.77 31 2.77
25 2.77 12 2.80 16 2.80 14 2.80
28 0.995 0.746 0.080- 40 2.75 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.77 12 2.79 10 2.80 9 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 48 2.76 18 2.77 30 2.77 25 2.77 31 2.78 32 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 32 2.77 29 2.77 21 2.77 28 2.77
31 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 42 2.75 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 29 2.78
30 2.78 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 30 2.77 28 2.77 23 2.77 29 2.78
24 2.78 9 2.79 4 2.80 6 2.80
33 0.328 0.329 0.158- 31 2.76 22 2.76 35 2.76 27 2.76 43 2.77 34 2.77 37 2.77 42 2.77
39 2.78 51 2.80 49 2.80 50 2.80
34 0.078 0.579 0.158- 27 2.75 20 2.75 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77
36 2.77 53 2.79 55 2.79 51 2.81
35 0.079 0.329 0.158- 22 2.76 33 2.76 24 2.76 34 2.77 20 2.77 39 2.77 36 2.77 51 2.78
46 2.78 44 2.78 58 2.79 57 2.80
36 0.828 0.579 0.157- 18 2.75 20 2.75 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.77
40 2.78 55 2.78 64 2.81 58 2.81
37 0.578 0.079 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.81 52 2.82
38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 28 2.75 17 2.75 30 2.76 37 2.77 47 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.80 56 2.80
41 0.578 0.578 0.158- 25 2.76 18 2.76 42 2.77 19 2.77 44 2.77 43 2.77 36 2.77 38 2.78
45 2.78 64 2.80 62 2.80 60 2.82
42 0.578 0.329 0.157- 29 2.75 31 2.75 25 2.76 41 2.77 48 2.77 44 2.77 37 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.83
43 0.328 0.579 0.158- 27 2.76 25 2.76 33 2.77 26 2.77 41 2.77 47 2.77 42 2.77 34 2.77
45 2.78 53 2.78 62 2.81 49 2.81
44 0.828 0.329 0.157- 24 2.76 29 2.76 18 2.76 42 2.77 41 2.77 48 2.77 46 2.77 36 2.77
35 2.78 58 2.79 59 2.81 60 2.82
45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 47 2.77 38 2.77 46 2.77 43 2.78
41 2.78 63 2.80 61 2.80 62 2.82
46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78
35 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.828 0.158- 26 2.76 28 2.76 32 2.77 34 2.77 43 2.77 45 2.77 40 2.77 53 2.77
46 2.78 48 2.78 63 2.80 54 2.80
48 0.828 0.079 0.158- 30 2.76 32 2.76 29 2.76 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.78 59 2.80 54 2.80 52 2.82
49 0.415 0.410 0.237- 52 2.74 60 2.75 50 2.78 62 2.79 42 2.79 33 2.80 51 2.81 53 2.81
43 2.81
50 0.412 0.160 0.236- 56 2.76 61 2.76 57 2.78 52 2.78 49 2.78 51 2.78 39 2.79 37 2.79
33 2.80
51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.78 50 2.78 55 2.79 33 2.80 53 2.80 49 2.81
34 2.81
52 0.662 0.162 0.238- 49 2.74 54 2.76 60 2.76 59 2.77 50 2.78 56 2.78 48 2.82 37 2.82
42 2.83
53 0.162 0.663 0.236- 68 2.64 63 2.76 54 2.77 47 2.77 62 2.78 43 2.78 34 2.79 55 2.80
51 2.80 49 2.81
54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 47 2.80 48 2.80
40 2.80
55 0.909 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.78 40 2.79 51 2.79 34 2.79
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80
37 2.81
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 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 2.81
59 0.912 0.161 0.237- 54 2.77 57 2.77 58 2.77 63 2.77 60 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 62 2.77 64 2.77 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 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 2.18 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80
43 2.81 45 2.82
63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.80
64 0.662 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81
38 2.81
65 0.566 0.354 0.320- 66 2.17
66 0.447 0.576 0.306- 69 1.12 65 2.17 62 2.18
67 0.253 0.495 0.325- 70 0.98 68 1.51
68 0.117 0.631 0.324- 70 0.96 67 1.51 53 2.64
69 0.426 0.509 0.330- 66 1.12
70 0.157 0.536 0.314- 68 0.96 67 0.98
71 0.623 0.362 0.376-
72 0.303 0.507 0.392-
73 0.452 0.474 0.392-
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)
0.661132200 0.663028250 0.001079370
0.411128980 0.912963030 0.000966080
0.411180550 0.662930960 0.001151520
0.161073210 0.913061550 0.001086300
0.911197480 0.412875270 0.001131770
0.911119340 0.162942560 0.001114930
0.661202530 0.412940080 0.001085780
0.161009100 0.163000990 0.001071750
0.911160380 0.912989690 0.001244990
0.911158740 0.663019230 0.001181480
0.661156550 0.912962410 0.001116640
0.161015930 0.663019790 0.001206410
0.661257890 0.162850080 0.001120650
0.411163840 0.412957120 0.001155240
0.411197860 0.163005430 0.001147210
0.161095530 0.413009180 0.001140490
0.744680170 0.746050500 0.080076360
0.744602790 0.496202260 0.080049150
0.494522680 0.746207600 0.080156070
0.994845330 0.496272520 0.080221130
0.494445580 0.996180970 0.080069360
0.244431030 0.246579280 0.080216670
0.244575770 0.996283560 0.079976820
0.994777630 0.246528380 0.080281530
0.494232990 0.496320250 0.080148800
0.244452880 0.745984940 0.080162740
0.244281590 0.496292820 0.080301450
0.994810120 0.745702700 0.080158550
0.744527390 0.246241250 0.080062180
0.744607670 0.996090860 0.080100090
0.494130280 0.246416710 0.080194170
0.994790380 0.995739660 0.080183170
0.328091800 0.329198430 0.157798980
0.078186360 0.578933490 0.157515080
0.078753710 0.329222680 0.157886590
0.828069030 0.578640170 0.157324230
0.578391570 0.079238620 0.157474020
0.578175640 0.828821620 0.157444080
0.328183830 0.078787470 0.157417170
0.828050300 0.829174630 0.157277060
0.578361300 0.578329920 0.157571520
0.578470780 0.328850900 0.157320390
0.328377790 0.578645560 0.157762740
0.828077620 0.328828030 0.157489280
0.327968600 0.829158610 0.157384470
0.077807080 0.079079290 0.157342350
0.078387020 0.828426460 0.157719020
0.827839760 0.079304500 0.157514320
0.414756440 0.409602210 0.236775350
0.412421070 0.160208420 0.236406730
0.160937260 0.410820450 0.236638070
0.661990470 0.161719010 0.237564570
0.161584900 0.663353980 0.236091190
0.910970480 0.912296470 0.236574190
0.909312700 0.662633720 0.235848160
0.661516230 0.911543910 0.236544740
0.161981900 0.160448930 0.236452910
0.911142910 0.411283240 0.236528230
0.912022640 0.161284820 0.236614640
0.662187280 0.410936230 0.237518920
0.412076290 0.911045420 0.236607180
0.412775470 0.661859710 0.236972620
0.162159310 0.911918980 0.236522160
0.661664920 0.661399550 0.236685900
0.566407150 0.354246630 0.319754970
0.447095320 0.576082350 0.306324020
0.253295270 0.494940950 0.325027490
0.117309860 0.631339140 0.323528970
0.426117380 0.508503070 0.330005890
0.157189650 0.536108490 0.314490690
0.622762680 0.362398700 0.376011750
0.302738820 0.506926460 0.391512340
0.451591170 0.474128290 0.392179500
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)
0.66113220 0.66302825 0.00107937
0.41112898 0.91296303 0.00096608
0.41118055 0.66293096 0.00115152
0.16107321 0.91306155 0.00108630
0.91119748 0.41287527 0.00113177
0.91111934 0.16294256 0.00111493
0.66120253 0.41294008 0.00108578
0.16100910 0.16300099 0.00107175
0.91116038 0.91298969 0.00124499
0.91115874 0.66301923 0.00118148
0.66115655 0.91296241 0.00111664
0.16101593 0.66301979 0.00120641
0.66125789 0.16285008 0.00112065
0.41116384 0.41295712 0.00115524
0.41119786 0.16300543 0.00114721
0.16109553 0.41300918 0.00114049
0.74468017 0.74605050 0.08007636
0.74460279 0.49620226 0.08004915
0.49452268 0.74620760 0.08015607
0.99484533 0.49627252 0.08022113
0.49444558 0.99618097 0.08006936
0.24443103 0.24657928 0.08021667
0.24457577 0.99628356 0.07997682
0.99477763 0.24652838 0.08028153
0.49423299 0.49632025 0.08014880
0.24445288 0.74598494 0.08016274
0.24428159 0.49629282 0.08030145
0.99481012 0.74570270 0.08015855
0.74452739 0.24624125 0.08006218
0.74460767 0.99609086 0.08010009
0.49413028 0.24641671 0.08019417
0.99479038 0.99573966 0.08018317
0.32809180 0.32919843 0.15779898
0.07818636 0.57893349 0.15751508
0.07875371 0.32922268 0.15788659
0.82806903 0.57864017 0.15732423
0.57839157 0.07923862 0.15747402
0.57817564 0.82882162 0.15744408
0.32818383 0.07878747 0.15741717
0.82805030 0.82917463 0.15727706
0.57836130 0.57832992 0.15757152
0.57847078 0.32885090 0.15732039
0.32837779 0.57864556 0.15776274
0.82807762 0.32882803 0.15748928
0.32796860 0.82915861 0.15738447
0.07780708 0.07907929 0.15734235
0.07838702 0.82842646 0.15771902
0.82783976 0.07930450 0.15751432
0.41475644 0.40960221 0.23677535
0.41242107 0.16020842 0.23640673
0.16093726 0.41082045 0.23663807
0.66199047 0.16171901 0.23756457
0.16158490 0.66335398 0.23609119
0.91097048 0.91229647 0.23657419
0.90931270 0.66263372 0.23584816
0.66151623 0.91154391 0.23654474
0.16198190 0.16044893 0.23645291
0.91114291 0.41128324 0.23652823
0.91202264 0.16128482 0.23661464
0.66218728 0.41093623 0.23751892
0.41207629 0.91104542 0.23660718
0.41277547 0.66185971 0.23697262
0.16215931 0.91191898 0.23652216
0.66166492 0.66139955 0.23668590
0.56640715 0.35424663 0.31975497
0.44709532 0.57608235 0.30632402
0.25329527 0.49494095 0.32502749
0.11730986 0.63133914 0.32352897
0.42611738 0.50850307 0.33000589
0.15718965 0.53610849 0.31449069
0.62276268 0.36239870 0.37601175
0.30273882 0.50692646 0.39151234
0.45159117 0.47412829 0.39217950
position of ions in cartesian coordinates (Angst):
11.00536944 6.36608990 0.03135830
9.61910973 8.76584780 0.02806695
8.23364139 6.36515577 0.03345443
6.84731278 8.76679374 0.03155963
12.39110761 3.96423695 0.03288065
11.00475199 1.56449893 0.03239141
9.61979810 3.96485923 0.03154453
2.68867936 1.56505995 0.03113692
15.16305519 8.76610378 0.03616996
13.77733845 6.36600330 0.03432484
12.39113673 8.76584185 0.03244109
5.46058392 6.36600867 0.03504912
8.23405065 1.56361098 0.03255759
6.84773884 3.96502284 0.03356251
5.46252151 1.56510258 0.03332922
4.07554531 3.96552269 0.03313399
12.39188698 7.16323106 2.32641139
11.00600804 4.76430408 2.32562087
9.61928700 7.16473946 2.32872716
13.78081131 4.76497868 2.33061731
11.00414689 9.56486788 2.32620802
4.07688189 2.36753994 2.33048773
8.23443423 9.56585291 2.32351951
12.39561676 2.36705122 2.33237207
8.23083740 4.76543697 2.32851594
6.84555406 7.16260159 2.32892094
5.45949939 4.76517360 2.33295080
15.16312448 7.15989165 2.32879921
9.61952591 2.36429433 2.32599942
13.77716922 9.56400269 2.32710080
6.84437108 2.36597902 2.32983405
16.54897282 9.56063063 2.32951448
5.46241547 3.16081072 4.58444095
4.07613270 5.55865100 4.57619297
2.69816365 3.16104356 4.58698623
12.38838019 5.55583468 4.57064832
6.85182424 0.76081250 4.57500008
11.00470556 7.95796099 4.57413025
4.07529535 0.75648076 4.57334845
13.77699759 7.96135043 4.56927792
9.61817593 5.55285580 4.57783269
8.23641544 3.15747390 4.57053676
6.84838371 5.55588643 4.58338809
11.00365450 3.15725431 4.57544342
8.23255344 7.96119661 4.57239844
1.30101127 0.75928268 4.57117475
5.46140901 7.95416684 4.58211792
9.61779635 0.76144505 4.57617089
6.86897186 3.93281055 6.87889498
5.46057803 1.53824698 6.86818568
4.06165747 3.94450752 6.87490666
8.23590266 1.55275097 6.90182372
5.46874460 6.36921741 6.85901848
15.15710696 8.75944780 6.87305079
13.75473454 6.36230181 6.85195787
12.38726108 8.75222207 6.87219520
2.68531748 1.54055625 6.86952732
12.38167726 3.94895102 6.87171555
11.00557719 1.54858208 6.87422596
9.61960768 3.94561919 6.90049748
9.61898229 8.74743580 6.87400923
8.24538569 6.35487012 6.88462615
6.85302048 8.75582332 6.87153920
11.00224703 6.35045188 6.87629624
8.24344713 3.40131193 9.28965307
8.15038396 5.53127568 8.89945158
5.55193913 4.75219357 9.44283249
4.80039906 6.06182576 9.39929687
7.54318135 4.88241076 9.58746702
4.71463599 5.14746520 9.13671304
8.91344579 3.47958432 10.92404821
6.16655585 4.86727288 11.37437773
7.63505184 4.55236005 11.39376034
--------------------------------------------------------------------------------------------------------
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 : 8984
total energy-change (2. order) : 0.4219879E+04 (-0.2537289E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14400.051320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008499 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66079125
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404619.08352210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.84001658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00074894
eigenvalues EBANDS = 2488.71956228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.87949073 eV
energy without entropy = 4219.87874179 energy(sigma->0) = 4219.87924109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4319221E+04 (-0.3914290E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14400.051320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008499 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66079125
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404619.08352210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.84001658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00213175
eigenvalues EBANDS = -1830.49831544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.34126767 eV
energy without entropy = -99.33913592 energy(sigma->0) = -99.34055709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3246411E+03 (-0.3025592E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14400.051320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008499 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66079125
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404619.08352210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.84001658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01653340
eigenvalues EBANDS = -2155.15804943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.98233652 eV
energy without entropy = -423.99886991 energy(sigma->0) = -423.98784765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.8777985E+01 (-0.8662648E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14400.051320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008499 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66079125
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404619.08352210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.84001658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01672622
eigenvalues EBANDS = -2163.93622710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.76032136 eV
energy without entropy = -432.77704759 energy(sigma->0) = -432.76589677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2974274E+00 (-0.2966892E+00)
number of electron 674.0000009 magnetization 69.9046569
augmentation part 187.9126771 magnetization 53.1241087
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14400.051320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97200E+01 rms(broyden)= 0.97196E+01
rms(prec ) = 0.98108E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66079125
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404619.08352210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.84001658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01672572
eigenvalues EBANDS = -2164.23365404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.05774880 eV
energy without entropy = -433.07447452 energy(sigma->0) = -433.06332404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9641
total energy-change (2. order) : 0.2260177E+02 (-0.1049755E+02)
number of electron 674.0000009 magnetization 68.2109363
augmentation part 200.8792825 magnetization 53.2787840
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.545353 electrons x Angstroem
Tr[quadrupol] -14383.284768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.069866 eV
added-field ion interaction 8.147458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85789E+01 rms(broyden)= 0.85777E+01
rms(prec ) = 0.98082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72988531
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403672.46352183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79805568
PAW double counting = 51782.26285835 -50074.70107522
entropy T*S EENTRO = -0.01132792
eigenvalues EBANDS = -3008.96082104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45597658 eV
energy without entropy = -410.44464867 energy(sigma->0) = -410.45220061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.4272072E+03 (-0.4009425E+02)
number of electron 674.0000008 magnetization 66.9864013
augmentation part 182.0706032 magnetization 50.2443371
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.143043 electrons x Angstroem
Tr[quadrupol] -14396.753012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.492709 eV
added-field ion interaction -272.094431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15457E+02 rms(broyden)= 0.15456E+02
rms(prec ) = 0.21308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4356
0.7753 0.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1080.06515312
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404496.42864135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.20988230
PAW double counting = 54022.41046430 -52331.88234213
entropy T*S EENTRO = -0.00093252
eigenvalues EBANDS = -2306.92676164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -837.66320783 eV
energy without entropy = -837.66227531 energy(sigma->0) = -837.66289699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9966
total energy-change (2. order) : 0.3638033E+03 (-0.8944806E+01)
number of electron 674.0000009 magnetization 63.1902315
augmentation part 193.8746037 magnetization 51.5017141
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.380329 electrons x Angstroem
Tr[quadrupol] -14406.805630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004232 eV
added-field ion interaction -11.083300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87480E+01 rms(broyden)= 0.87477E+01
rms(prec ) = 0.98640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
1.1991 0.2764 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.56476070
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404507.63651409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.03690660
PAW double counting = 55473.07737317 -53801.69458548
entropy T*S EENTRO = 0.01159401
eigenvalues EBANDS = -2174.10942771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -473.85992272 eV
energy without entropy = -473.87151673 energy(sigma->0) = -473.86378739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) :-0.1434741E+01 (-0.7382063E+01)
number of electron 674.0000009 magnetization 59.5326918
augmentation part 198.3233874 magnetization 45.4849881
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.375252 electrons x Angstroem
Tr[quadrupol] -14384.316826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.165055 eV
added-field ion interaction -97.565528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84748E+01 rms(broyden)= 0.84746E+01
rms(prec ) = 0.11813E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7251
1.9441 0.5724 0.2772 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.92170959
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403819.77311059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.28390847
PAW double counting = 59189.68609283 -57557.78576642
entropy T*S EENTRO = -0.00990806
eigenvalues EBANDS = -2745.50755971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.29466380 eV
energy without entropy = -475.28475574 energy(sigma->0) = -475.29136111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.1005743E+03 (-0.4069706E+01)
number of electron 674.0000009 magnetization 58.3130735
augmentation part 199.4500521 magnetization 42.6625180
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.486878 electrons x Angstroem
Tr[quadrupol] -14419.205254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.180933 eV
added-field ion interaction -109.570607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37246E+01 rms(broyden)= 0.37242E+01
rms(prec ) = 0.47013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
1.8888 0.5580 0.5580 0.2574 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.90075305
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404610.71787478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.90599537
PAW double counting = 61738.16247349 -60116.97282635
entropy T*S EENTRO = -0.00976352
eigenvalues EBANDS = -1835.87906399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.72033663 eV
energy without entropy = -374.71057312 energy(sigma->0) = -374.71708213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) : 0.7710101E+01 (-0.1913729E+01)
number of electron 674.0000009 magnetization 56.9480457
augmentation part 200.3153187 magnetization 39.8050254
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.127246 electrons x Angstroem
Tr[quadrupol] -14419.726837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.132387 eV
added-field ion interaction -68.337678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27983E+01 rms(broyden)= 0.27979E+01
rms(prec ) = 0.30012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6569
1.9239 0.6723 0.6723 0.1083 0.3308 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.18222833
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404542.50830385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.06084276
PAW double counting = 61578.73185698 -59956.09064332
entropy T*S EENTRO = 0.00352817
eigenvalues EBANDS = -1938.27971478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.01023562 eV
energy without entropy = -367.01376378 energy(sigma->0) = -367.01141167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) : 0.2698480E+00 (-0.7367426E+00)
number of electron 674.0000009 magnetization 55.6349598
augmentation part 201.1560608 magnetization 39.5053277
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.715156 electrons x Angstroem
Tr[quadrupol] -14414.558558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014963 eV
added-field ion interaction -20.840591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22850E+01 rms(broyden)= 0.22847E+01
rms(prec ) = 0.28047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
2.0871 0.6093 0.6093 0.5011 0.1082 0.2685 0.3180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.79673851
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404391.01130390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08475908
PAW double counting = 61585.51933062 -59965.51635934
entropy T*S EENTRO = 0.01471539
eigenvalues EBANDS = -2131.51823809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.74038764 eV
energy without entropy = -366.75510303 energy(sigma->0) = -366.74529277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) :-0.5970297E+00 (-0.4230569E+00)
number of electron 674.0000009 magnetization 54.5244422
augmentation part 201.1008838 magnetization 38.4702502
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.100449 electrons x Angstroem
Tr[quadrupol] -14408.960492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction -3.826338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14933E+01 rms(broyden)= 0.14932E+01
rms(prec ) = 0.16504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
2.0543 0.6975 0.6975 0.4780 0.4780 0.1082 0.2576 0.3110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82565923
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404284.02365671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.39691490
PAW double counting = 61811.78114066 -60195.18712950
entropy T*S EENTRO = -0.00486885
eigenvalues EBANDS = -2250.01544718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.33741736 eV
energy without entropy = -367.33254852 energy(sigma->0) = -367.33579441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.2744013E+01 (-0.1494157E+00)
number of electron 674.0000009 magnetization 52.7038059
augmentation part 200.8687016 magnetization 36.2293045
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.122798 electrons x Angstroem
Tr[quadrupol] -14405.651288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000441 eV
added-field ion interaction 4.311273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11676E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.12687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6695
2.0038 0.8804 0.8804 0.5704 0.5704 0.1082 0.4426 0.2617 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.96312431
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404229.20597891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.89170910
PAW double counting = 61560.29788637 -59941.32328942
entropy T*S EENTRO = 0.00194938
eigenvalues EBANDS = -2315.59680173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.08143081 eV
energy without entropy = -370.08338019 energy(sigma->0) = -370.08208060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10567
total energy-change (2. order) :-0.5963115E+01 (-0.1803434E+00)
number of electron 674.0000009 magnetization 49.0840879
augmentation part 200.6846936 magnetization 33.9804108
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.437960 electrons x Angstroem
Tr[quadrupol] -14401.281823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005611 eV
added-field ion interaction 10.149309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13970E+01 rms(broyden)= 0.13970E+01
rms(prec ) = 0.15153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
1.7175 1.1771 1.1771 0.6249 0.6249 0.6514 0.1082 0.3088 0.2561 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.79598966
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404153.77951112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.94500141
PAW double counting = 61369.11311790 -59748.86933383
entropy T*S EENTRO = -0.00414187
eigenvalues EBANDS = -2400.13563832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.04454610 eV
energy without entropy = -376.04040422 energy(sigma->0) = -376.04316547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11187
total energy-change (2. order) :-0.7056003E+01 (-0.2685102E+00)
number of electron 674.0000009 magnetization 47.8348608
augmentation part 200.4249875 magnetization 32.6837083
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.933165 electrons x Angstroem
Tr[quadrupol] -14394.818946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025476 eV
added-field ion interaction 52.251668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10335E+01 rms(broyden)= 0.10335E+01
rms(prec ) = 0.11199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6929
1.7032 1.7032 0.8402 0.8402 0.6493 0.6493 0.1082 0.3284 0.3284 0.2611
0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.87848510
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404019.72442448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.67479593
PAW double counting = 61162.83161187 -59541.75781286
entropy T*S EENTRO = -0.00264503
eigenvalues EBANDS = -2578.89052949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10054888 eV
energy without entropy = -383.09790385 energy(sigma->0) = -383.09966720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) :-0.1044481E+01 (-0.5479358E-01)
number of electron 674.0000009 magnetization 46.7852360
augmentation part 200.3850053 magnetization 32.0977400
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.931622 electrons x Angstroem
Tr[quadrupol] -14394.458990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025391 eV
added-field ion interaction 63.283774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90765E+00 rms(broyden)= 0.90764E+00
rms(prec ) = 0.10103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6809
1.7298 1.7298 0.8659 0.8659 0.6926 0.6926 0.1082 0.3623 0.3623 0.2965
0.2619 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.91067469
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404003.76934584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11234846
PAW double counting = 61127.99947306 -59506.69876623
entropy T*S EENTRO = -0.01112832
eigenvalues EBANDS = -2606.57825574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14502984 eV
energy without entropy = -384.13390152 energy(sigma->0) = -384.14132040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) :-0.1710036E+01 (-0.3278217E-01)
number of electron 674.0000009 magnetization 43.8516044
augmentation part 200.3568249 magnetization 29.5623346
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.884220 electrons x Angstroem
Tr[quadrupol] -14394.919004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022873 eV
added-field ion interaction 65.340224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83662E+00 rms(broyden)= 0.83662E+00
rms(prec ) = 0.93879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
1.9029 1.9029 0.8705 0.8705 0.7624 0.7624 0.5766 0.5766 0.1082 0.3074
0.2622 0.2685 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.96964330
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404010.26224112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.86904133
PAW double counting = 61100.99950118 -59479.36944038
entropy T*S EENTRO = -0.01009372
eigenvalues EBANDS = -2602.94144684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.85506616 eV
energy without entropy = -385.84497245 energy(sigma->0) = -385.85170159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11876
total energy-change (2. order) :-0.4541660E+01 (-0.1224592E+00)
number of electron 674.0000009 magnetization 40.7900734
augmentation part 200.2592339 magnetization 27.5221424
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.883375 electrons x Angstroem
Tr[quadrupol] -14394.890526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022830 eV
added-field ion interaction 62.642111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75162E+00 rms(broyden)= 0.75160E+00
rms(prec ) = 0.84426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7576
2.1704 2.1704 1.0649 1.0649 0.6545 0.6545 0.6644 0.6644 0.1082 0.3604
0.3065 0.2600 0.2600 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.27157405
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404022.07848115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.63736519
PAW double counting = 61025.86664082 -59403.59869388
entropy T*S EENTRO = -0.01073467
eigenvalues EBANDS = -2590.37436637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.39672593 eV
energy without entropy = -390.38599126 energy(sigma->0) = -390.39314770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12084
total energy-change (2. order) :-0.3655258E+01 (-0.1115629E+00)
number of electron 674.0000009 magnetization 38.0003558
augmentation part 200.1824819 magnetization 25.8060332
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.846500 electrons x Angstroem
Tr[quadrupol] -14395.606129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020963 eV
added-field ion interaction 57.501561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61669E+00 rms(broyden)= 0.61667E+00
rms(prec ) = 0.65883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7757
2.4202 2.4202 1.1678 1.1678 0.6640 0.6640 0.6561 0.6561 0.1082 0.4288
0.3137 0.2795 0.2633 0.2056 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.13289043
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404046.16563685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.00920156
PAW double counting = 60936.96431521 -59313.88314293
entropy T*S EENTRO = -0.01482149
eigenvalues EBANDS = -2562.98475969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.05198367 eV
energy without entropy = -394.03716218 energy(sigma->0) = -394.04704318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11753
total energy-change (2. order) :-0.3033235E+01 (-0.7673905E-01)
number of electron 674.0000009 magnetization 34.8703021
augmentation part 200.1026872 magnetization 23.6064694
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.792364 electrons x Angstroem
Tr[quadrupol] -14396.311392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018368 eV
added-field ion interaction 46.731798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51955E+00 rms(broyden)= 0.51953E+00
rms(prec ) = 0.53208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8017
2.6362 2.6362 1.2975 1.2975 0.6881 0.6881 0.6626 0.6626 0.4903 0.4271
0.1082 0.3014 0.2588 0.2670 0.2071 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.36572220
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404072.23830113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.76469328
PAW double counting = 60860.02470115 -59236.21555174
entropy T*S EENTRO = -0.01503967
eigenvalues EBANDS = -2527.66141253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.08521837 eV
energy without entropy = -397.07017870 energy(sigma->0) = -397.08020514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11861
total energy-change (2. order) :-0.3123876E+01 (-0.7474302E-01)
number of electron 674.0000009 magnetization 30.9902118
augmentation part 200.0223640 magnetization 20.6774916
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.720556 electrons x Angstroem
Tr[quadrupol] -14396.756974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015190 eV
added-field ion interaction 29.597481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52370E+00 rms(broyden)= 0.52369E+00
rms(prec ) = 0.54862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
3.8096 2.2146 1.4856 1.4856 0.7799 0.7799 0.6839 0.6839 0.5626 0.4832
0.1082 0.3202 0.3202 0.2613 0.2613 0.2032 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.23458368
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404090.79533170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.45459527
PAW double counting = 60801.83480142 -59177.62412154
entropy T*S EENTRO = -0.01128007
eigenvalues EBANDS = -2493.19231108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.20909393 eV
energy without entropy = -400.19781386 energy(sigma->0) = -400.20533391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12150
total energy-change (2. order) :-0.3173315E+01 (-0.8674616E-01)
number of electron 674.0000009 magnetization 26.0117498
augmentation part 199.9426193 magnetization 16.9431000
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.612484 electrons x Angstroem
Tr[quadrupol] -14397.344164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010975 eV
added-field ion interaction 21.503439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49168E+00 rms(broyden)= 0.49167E+00
rms(prec ) = 0.50923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9225
4.9982 2.0692 1.5843 1.5843 0.9237 0.9237 0.6661 0.6661 0.5599 0.5599
0.1082 0.4287 0.3195 0.2957 0.2598 0.2598 0.2041 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.14475677
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404097.27727203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.97331983
PAW double counting = 60788.63368202 -59164.69333311
entropy T*S EENTRO = -0.01613938
eigenvalues EBANDS = -2479.03739317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.38240899 eV
energy without entropy = -403.36626961 energy(sigma->0) = -403.37702920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12718
total energy-change (2. order) :-0.3336872E+01 (-0.1142105E+00)
number of electron 674.0000009 magnetization 21.7660884
augmentation part 199.8936323 magnetization 14.7430524
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.453870 electrons x Angstroem
Tr[quadrupol] -14399.968399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006027 eV
added-field ion interaction 34.893327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53357E+00 rms(broyden)= 0.53356E+00
rms(prec ) = 0.55593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
5.7889 2.0177 1.6607 1.6607 1.0219 1.0219 0.6735 0.6735 0.5816 0.5816
0.4396 0.1082 0.3331 0.2995 0.2596 0.2596 0.2220 0.2029 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.53959337
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404114.45608528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24736020
PAW double counting = 60778.28947230 -59154.67998843
entropy T*S EENTRO = -0.03033849
eigenvalues EBANDS = -2475.51926513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.71928138 eV
energy without entropy = -406.68894289 energy(sigma->0) = -406.70916855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12111
total energy-change (2. order) :-0.1586353E+01 (-0.7066208E-01)
number of electron 674.0000009 magnetization 19.6308840
augmentation part 199.8696454 magnetization 14.5492735
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.228447 electrons x Angstroem
Tr[quadrupol] -14400.807712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001527 eV
added-field ion interaction 10.065269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53410E+00 rms(broyden)= 0.53409E+00
rms(prec ) = 0.54608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
5.9290 2.0204 1.6810 1.6810 1.0355 1.0355 0.6748 0.6748 0.5776 0.5776
0.4343 0.1082 0.3354 0.2973 0.2583 0.2583 0.2196 0.2011 0.1933 0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71603438
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404132.26900338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98843465
PAW double counting = 60756.04001793 -59132.51206790
entropy T*S EENTRO = -0.03028057
eigenvalues EBANDS = -2433.12873924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.30563403 eV
energy without entropy = -408.27535347 energy(sigma->0) = -408.29554051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10970
total energy-change (2. order) :-0.5797254E+00 (-0.1587093E-01)
number of electron 674.0000009 magnetization 20.1102943
augmentation part 199.8458252 magnetization 16.0570432
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.109442 electrons x Angstroem
Tr[quadrupol] -14401.477119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction 2.862754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52854E+00 rms(broyden)= 0.52853E+00
rms(prec ) = 0.53876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8938
5.8423 1.9962 1.6653 1.6653 1.0438 1.0438 0.6767 0.6767 0.4075 0.5934
0.5934 0.4451 0.1082 0.3462 0.2962 0.2610 0.2675 0.2675 0.2033 0.1945
0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51469573
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404142.74993554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54435419
PAW double counting = 60734.20550548 -59110.56088817
entropy T*S EENTRO = -0.02290318
eigenvalues EBANDS = -2415.70615802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88535941 eV
energy without entropy = -408.86245623 energy(sigma->0) = -408.87772502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) : 0.8191382E-01 (-0.1573427E-02)
number of electron 674.0000009 magnetization 22.5730961
augmentation part 199.8569944 magnetization 18.2700387
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.121410 electrons x Angstroem
Tr[quadrupol] -14401.100338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction 2.089071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52577E+00 rms(broyden)= 0.52577E+00
rms(prec ) = 0.53827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9276
5.8146 1.5390 1.9932 1.6625 1.6625 1.0806 1.0806 0.6812 0.6812 0.6189
0.6189 0.4346 0.4346 0.1082 0.3131 0.3131 0.2817 0.2584 0.2584 0.2039
0.1944 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.74093210
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404139.76472831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59810361
PAW double counting = 60741.68740377 -59118.11980344
entropy T*S EENTRO = -0.02543273
eigenvalues EBANDS = -2417.80989067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80344559 eV
energy without entropy = -408.77801286 energy(sigma->0) = -408.79496801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11473
total energy-change (2. order) : 0.4504143E+00 (-0.9137485E-02)
number of electron 674.0000009 magnetization 26.5112136
augmentation part 199.8959285 magnetization 20.7706437
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.172482 electrons x Angstroem
Tr[quadrupol] -14400.068639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000870 eV
added-field ion interaction 2.453241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49843E+00 rms(broyden)= 0.49842E+00
rms(prec ) = 0.52015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
6.0689 3.9214 1.9972 1.6822 1.6822 1.1429 1.1429 0.6873 0.6873 0.6598
0.6598 0.5113 0.5113 0.1082 0.3935 0.3170 0.3039 0.2643 0.2558 0.2558
0.2038 0.1942 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10466269
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404128.32506275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99727796
PAW double counting = 60766.91635327 -59143.49995396
entropy T*S EENTRO = -0.03234581
eigenvalues EBANDS = -2429.40393274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.35303125 eV
energy without entropy = -408.32068544 energy(sigma->0) = -408.34224932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12372
total energy-change (2. order) : 0.5063726E+00 (-0.1557079E-01)
number of electron 674.0000009 magnetization 29.2300324
augmentation part 199.8961098 magnetization 21.2998989
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.232815 electrons x Angstroem
Tr[quadrupol] -14398.868807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001586 eV
added-field ion interaction 1.227454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46752E+00 rms(broyden)= 0.46751E+00
rms(prec ) = 0.49245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0940
6.3716 5.5748 1.8966 1.7065 1.7065 1.1962 1.1962 0.6947 0.6947 0.6730
0.6730 0.5365 0.5365 0.4361 0.1082 0.3287 0.3034 0.2854 0.2608 0.2608
0.2466 0.2038 0.1943 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87816038
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404120.08966555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66022683
PAW double counting = 60798.09199204 -59174.65941354
entropy T*S EENTRO = -0.01748283
eigenvalues EBANDS = -2436.60044602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.84665861 eV
energy without entropy = -407.82917578 energy(sigma->0) = -407.84083100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11504
total energy-change (2. order) : 0.1594294E+00 (-0.7701437E-02)
number of electron 674.0000009 magnetization 31.6320353
augmentation part 199.8940210 magnetization 22.6126479
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.235240 electrons x Angstroem
Tr[quadrupol] -14398.632110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001619 eV
added-field ion interaction 0.538369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51319E+00 rms(broyden)= 0.51319E+00
rms(prec ) = 0.52863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
6.2185 6.6213 1.7897 1.7504 1.7504 1.2131 1.2131 0.7050 0.7050 0.6748
0.6748 0.5467 0.5467 0.4485 0.1082 0.3383 0.3024 0.3024 0.2625 0.2600
0.2501 0.2039 0.1943 0.1719 0.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18904263
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404123.40691381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10248493
PAW double counting = 60831.54011817 -59208.14366015
entropy T*S EENTRO = -0.00937947
eigenvalues EBANDS = -2432.84889163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.68722922 eV
energy without entropy = -407.67784975 energy(sigma->0) = -407.68410273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) : 0.3708928E+00 (-0.3895592E-02)
number of electron 674.0000009 magnetization 24.0278109
augmentation part 199.9002988 magnetization 14.3617716
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.245815 electrons x Angstroem
Tr[quadrupol] -14398.483290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001768 eV
added-field ion interaction 1.295992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57123E+00 rms(broyden)= 0.57123E+00
rms(prec ) = 0.57745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0171
7.8270 2.5801 1.3849 1.9362 1.6753 1.6753 1.1956 1.1956 0.6910 0.6910
0.7014 0.7014 0.6013 0.4833 0.4833 0.1082 0.3565 0.3072 0.3072 0.2647
0.2551 0.2551 0.2038 0.1941 0.1970 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94651642
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404125.17058964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67808776
PAW double counting = 60859.98089788 -59236.66061142
entropy T*S EENTRO = -0.00916477
eigenvalues EBANDS = -2431.97144276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.31633644 eV
energy without entropy = -407.30717167 energy(sigma->0) = -407.31328151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13149
total energy-change (2. order) :-0.1160580E+01 (-0.2636092E-01)
number of electron 674.0000009 magnetization 18.1329422
augmentation part 199.8714240 magnetization 11.0806937
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.139259 electrons x Angstroem
Tr[quadrupol] -14400.306311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000567 eV
added-field ion interaction 1.149703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47067E+00 rms(broyden)= 0.47065E+00
rms(prec ) = 0.47811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
9.9716 2.5828 2.5828 1.9691 1.7264 1.7264 1.1945 1.1945 0.7748 0.7748
0.6815 0.6815 0.5767 0.5319 0.5319 0.4130 0.1082 0.3453 0.3069 0.2988
0.2637 0.2574 0.2523 0.2038 0.1719 0.1942 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80142786
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404139.90236723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17927909
PAW double counting = 60788.99746620 -59165.43739234
entropy T*S EENTRO = -0.02303385
eigenvalues EBANDS = -2416.98226611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.47691629 eV
energy without entropy = -408.45388243 energy(sigma->0) = -408.46923834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13564
total energy-change (2. order) :-0.7929284E+00 (-0.2391274E-01)
number of electron 674.0000009 magnetization 9.5349103
augmentation part 199.8282356 magnetization 5.4023063
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.019827 electrons x Angstroem
Tr[quadrupol] -14402.325088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.163688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56067E+00 rms(broyden)= 0.56066E+00
rms(prec ) = 0.56819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
12.9050 2.9045 2.9045 2.0020 1.7933 1.7933 1.1973 1.1973 0.8227 0.8227
0.6789 0.6789 0.5627 0.5627 0.4733 0.4733 0.1082 0.3705 0.3109 0.3109
0.2798 0.2701 0.2546 0.2546 0.2038 0.1718 0.1943 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81596946
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404157.51822657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30262914
PAW double counting = 60761.77496740 -59138.26035656
entropy T*S EENTRO = -0.02718427
eigenvalues EBANDS = -2398.24761336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26984467 eV
energy without entropy = -409.24266040 energy(sigma->0) = -409.26078325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14063
total energy-change (2. order) :-0.1085275E+01 (-0.3039922E-01)
number of electron 674.0000009 magnetization 4.6995120
augmentation part 199.8158065 magnetization 3.2623187
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.080893 electrons x Angstroem
Tr[quadrupol] -14404.674429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -4.288196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42695E+00 rms(broyden)= 0.42693E+00
rms(prec ) = 0.44189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
15.4660 2.8731 2.8731 1.9941 1.8324 1.8324 1.2023 1.2023 0.8469 0.8469
0.6775 0.6775 0.5415 0.5415 0.5018 0.5018 0.1082 0.3745 0.3192 0.3192
0.2784 0.2784 0.2551 0.2551 0.2394 0.2038 0.1719 0.1938 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36390533
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404169.43273546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07535087
PAW double counting = 60724.66698475 -59101.37895114
entropy T*S EENTRO = 0.01681496
eigenvalues EBANDS = -2381.55645909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35511969 eV
energy without entropy = -410.37193465 energy(sigma->0) = -410.36072467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11875
total energy-change (2. order) :-0.6434501E+00 (-0.9536173E-02)
number of electron 674.0000009 magnetization 4.7648570
augmentation part 199.8522113 magnetization 3.9382290
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.124670 electrons x Angstroem
Tr[quadrupol] -14405.600097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction -8.840652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26190E+00 rms(broyden)= 0.26189E+00
rms(prec ) = 0.27456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
15.3363 2.8532 2.8532 1.9628 1.8601 1.8601 1.2020 1.2020 0.8396 0.8396
0.6764 0.6764 0.5467 0.5346 0.5346 0.4697 0.1082 0.3056 0.3056 0.3576
0.3067 0.3067 0.2637 0.2637 0.2523 0.2523 0.2038 0.1719 0.1943 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.81118610
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404172.71885306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33916872
PAW double counting = 60706.81132701 -59083.73388759
entropy T*S EENTRO = 0.00590398
eigenvalues EBANDS = -2373.40338504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99856980 eV
energy without entropy = -411.00447378 energy(sigma->0) = -411.00053779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) : 0.1503453E-01 (-0.7774853E-03)
number of electron 674.0000009 magnetization 6.3011388
augmentation part 199.8638341 magnetization 5.4918759
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.106341 electrons x Angstroem
Tr[quadrupol] -14405.537193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -8.492740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23239E+00 rms(broyden)= 0.23239E+00
rms(prec ) = 0.23986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
14.9902 2.9567 2.9567 1.9811 1.9811 1.8164 1.2110 1.2110 0.7826 0.7826
0.7307 0.7307 0.6815 0.6815 0.5946 0.5370 0.5370 0.4525 0.1082 0.3615
0.3088 0.3088 0.2822 0.2655 0.2552 0.2539 0.2038 0.1719 0.1942 0.1932
0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.15922144
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404169.61928185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33957888
PAW double counting = 60716.18484503 -59093.21697324
entropy T*S EENTRO = 0.00591702
eigenvalues EBANDS = -2376.72681264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98353527 eV
energy without entropy = -410.98945229 energy(sigma->0) = -410.98550761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.1161563E+00 (-0.1634569E-02)
number of electron 674.0000009 magnetization 4.6177032
augmentation part 199.8928620 magnetization 3.6201713
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.066882 electrons x Angstroem
Tr[quadrupol] -14404.966815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -5.740550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23998E+00 rms(broyden)= 0.23998E+00
rms(prec ) = 0.24661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
18.2098 2.8941 2.8941 2.2126 2.2126 1.5498 1.3469 1.3469 0.9852 0.9852
0.7670 0.7670 0.6834 0.6834 0.5258 0.5258 0.5102 0.5102 0.4219 0.1082
0.3500 0.3075 0.3051 0.2724 0.2616 0.2579 0.2524 0.2038 0.1941 0.1927
0.1718 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.91161152
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404156.30168841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18941646
PAW double counting = 60747.61087803 -59124.93432457
entropy T*S EENTRO = 0.01197345
eigenvalues EBANDS = -2392.47752813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09969157 eV
energy without entropy = -411.11166502 energy(sigma->0) = -411.10368272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12200
total energy-change (2. order) :-0.4822440E+00 (-0.3750257E-02)
number of electron 674.0000009 magnetization 2.7024149
augmentation part 199.9711035 magnetization 1.9775598
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.090033 electrons x Angstroem
Tr[quadrupol] -14404.668664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction -7.727604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19007E+00 rms(broyden)= 0.19006E+00
rms(prec ) = 0.22026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
19.7487 2.8134 2.8134 2.1975 2.1975 1.5543 1.4312 1.4312 1.0492 1.0492
0.7915 0.7915 0.6793 0.6793 0.5279 0.5279 0.5141 0.5141 0.1082 0.4305
0.3959 0.3240 0.3146 0.3044 0.2637 0.2628 0.2538 0.2535 0.2038 0.1941
0.1927 0.1719 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.92445122
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404132.23341991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52777309
PAW double counting = 60770.15575246 -59148.01315082
entropy T*S EENTRO = 0.00515093
eigenvalues EBANDS = -2413.83846265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.58193560 eV
energy without entropy = -411.58708652 energy(sigma->0) = -411.58365257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.9036016E-01 (-0.1820455E-02)
number of electron 674.0000009 magnetization 2.1258679
augmentation part 199.9948743 magnetization 1.7942320
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.117721 electrons x Angstroem
Tr[quadrupol] -14404.858148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -10.104005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13891E+00 rms(broyden)= 0.13891E+00
rms(prec ) = 0.15972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
20.5697 2.7391 2.7391 2.2955 2.2955 1.5484 1.4689 1.4689 1.0664 1.0664
0.8035 0.8035 0.6766 0.6766 0.5621 0.5621 0.5077 0.4851 0.4851 0.4260
0.1082 0.3497 0.3079 0.3079 0.2797 0.2606 0.2606 0.2512 0.2458 0.2038
0.1941 0.1927 0.1719 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.54788181
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404125.03527166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34766315
PAW double counting = 60760.87433681 -59138.76494229
entropy T*S EENTRO = 0.00204129
eigenvalues EBANDS = -2418.53397495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67229576 eV
energy without entropy = -411.67433704 energy(sigma->0) = -411.67297619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.9206074E-01 (-0.7606881E-03)
number of electron 674.0000009 magnetization 1.7037286
augmentation part 200.0088577 magnetization 1.5018214
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.110904 electrons x Angstroem
Tr[quadrupol] -14404.786886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction -9.188017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12027E+00 rms(broyden)= 0.12027E+00
rms(prec ) = 0.13341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
21.5208 2.6461 2.6461 2.5366 2.5366 1.5010 1.5010 1.4296 1.0842 1.0842
0.8639 0.8639 0.6797 0.6797 0.6086 0.6086 0.5890 0.5008 0.5008 0.1082
0.4207 0.3908 0.3256 0.3150 0.3034 0.2648 0.2648 0.2552 0.2531 0.2038
0.1941 0.1926 0.1718 0.1743 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.46391560
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404116.07871003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19531314
PAW double counting = 60762.65382112 -59140.61327183
entropy T*S EENTRO = 0.00092105
eigenvalues EBANDS = -2428.27631563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76435650 eV
energy without entropy = -411.76527755 energy(sigma->0) = -411.76466352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10995
total energy-change (2. order) :-0.1221709E+00 (-0.8665720E-03)
number of electron 674.0000009 magnetization 1.4557869
augmentation part 200.0337514 magnetization 1.3525114
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.063391 electrons x Angstroem
Tr[quadrupol] -14404.348424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -5.062602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97470E-01 rms(broyden)= 0.97465E-01
rms(prec ) = 0.11238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
22.1168 2.7201 2.7201 2.6234 2.6234 1.5676 1.5676 1.2711 1.2711 1.0814
0.9119 0.9119 0.6837 0.6837 0.6582 0.6582 0.5260 0.5260 0.5265 0.5265
0.4359 0.1082 0.3678 0.3299 0.3073 0.3066 0.2641 0.2641 0.2552 0.2532
0.2038 0.1941 0.1927 0.1719 0.1713 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58957341
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404095.60717529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95043948
PAW double counting = 60774.01721649 -59152.16916886
entropy T*S EENTRO = 0.00060939
eigenvalues EBANDS = -2452.55799212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88652742 eV
energy without entropy = -411.88713681 energy(sigma->0) = -411.88673055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11129
total energy-change (2. order) :-0.4468181E-01 (-0.7929561E-03)
number of electron 674.0000009 magnetization 1.6342739
augmentation part 200.0521916 magnetization 1.5629606
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.026624 electrons x Angstroem
Tr[quadrupol] -14403.800640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.967429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77636E-01 rms(broyden)= 0.77633E-01
rms(prec ) = 0.93013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
22.1566 2.7935 2.7935 2.6364 2.6364 1.6469 1.6469 1.3906 1.3906 1.0215
0.8944 0.8944 0.7310 0.7310 0.6864 0.6864 0.5661 0.5661 0.5080 0.5080
0.4302 0.4302 0.1082 0.3542 0.3108 0.3108 0.2980 0.2640 0.2636 0.2542
0.2542 0.2038 0.1941 0.1927 0.1720 0.1716 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.68484329
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404077.24525797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79908878
PAW double counting = 60780.46582492 -59158.74354569
entropy T*S EENTRO = -0.00019161
eigenvalues EBANDS = -2473.78194103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93120923 eV
energy without entropy = -411.93101762 energy(sigma->0) = -411.93114536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11553
total energy-change (2. order) :-0.1025878E+00 (-0.8813424E-03)
number of electron 674.0000009 magnetization 2.0333933
augmentation part 200.0649300 magnetization 1.8887556
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.025167 electrons x Angstroem
Tr[quadrupol] -14402.885763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.784662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64917E-01 rms(broyden)= 0.64915E-01
rms(prec ) = 0.74666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
22.0933 2.7933 2.7933 2.6360 2.6360 1.5487 1.5487 1.4960 1.4960 1.1675
0.8651 0.8651 0.8340 0.8340 0.6819 0.6819 0.5993 0.5993 0.5082 0.5082
0.5105 0.4258 0.1082 0.3771 0.3220 0.3220 0.3015 0.2873 0.2635 0.2635
0.2540 0.2540 0.2038 0.1941 0.1927 0.1720 0.1716 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43693621
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404053.18671054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.58642174
PAW double counting = 60784.80691597 -59163.15283330
entropy T*S EENTRO = -0.00099931
eigenvalues EBANDS = -2501.41349787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03379700 eV
energy without entropy = -412.03279769 energy(sigma->0) = -412.03346390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) :-0.6270802E-01 (-0.7326840E-03)
number of electron 674.0000009 magnetization 1.9056616
augmentation part 200.0727276 magnetization 1.6498311
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.074219 electrons x Angstroem
Tr[quadrupol] -14401.923505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 5.041601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73258E-01 rms(broyden)= 0.73256E-01
rms(prec ) = 0.79426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
22.3141 2.6237 2.6237 2.7384 2.7384 2.1230 1.5823 1.5823 1.2555 1.2555
0.9439 0.9439 0.8075 0.8075 0.6819 0.6819 0.7848 0.5407 0.5407 0.5515
0.5515 0.4498 0.4498 0.1082 0.3574 0.3168 0.3111 0.3035 0.2675 0.2643
0.2591 0.2532 0.2532 0.2038 0.1941 0.1927 0.1720 0.1716 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.69373238
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404030.62629679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.44565750
PAW double counting = 60786.57256066 -59164.93139625
entropy T*S EENTRO = -0.00051955
eigenvalues EBANDS = -2527.14021306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09650502 eV
energy without entropy = -412.09598548 energy(sigma->0) = -412.09633184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.9854865E-01 (-0.6648308E-03)
number of electron 674.0000009 magnetization 1.2265732
augmentation part 200.0815020 magnetization 0.9677614
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.117882 electrons x Angstroem
Tr[quadrupol] -14400.949996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 7.304131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65987E-01 rms(broyden)= 0.65987E-01
rms(prec ) = 0.71102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
22.6327 3.5852 2.6200 2.6200 2.5913 2.5913 1.5694 1.5694 1.3006 1.3006
0.9528 0.9528 0.8880 0.8240 0.8240 0.6826 0.6826 0.6108 0.6108 0.5187
0.5187 0.5440 0.4382 0.1082 0.3878 0.3506 0.3119 0.3119 0.3033 0.2649
0.2649 0.2558 0.2523 0.2497 0.2038 0.1941 0.1927 0.1720 0.1716 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.95601699
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -404008.46161735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.27178622
PAW double counting = 60782.91968996 -59161.26941344
entropy T*S EENTRO = -0.00041069
eigenvalues EBANDS = -2551.50107543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.19505367 eV
energy without entropy = -412.19464297 energy(sigma->0) = -412.19491677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12073
total energy-change (2. order) :-0.1322833E+00 (-0.1002372E-02)
number of electron 674.0000009 magnetization 0.9268510
augmentation part 200.0983921 magnetization 0.7655156
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.175360 electrons x Angstroem
Tr[quadrupol] -14399.672103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000900 eV
added-field ion interaction 9.819109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42271E-01 rms(broyden)= 0.42269E-01
rms(prec ) = 0.46488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
22.6133 4.8348 2.6177 2.6177 2.6704 2.6704 1.5247 1.5247 1.3501 1.1100
1.1100 1.0370 0.8183 0.8183 0.8243 0.8243 0.6825 0.6825 0.5678 0.5678
0.5180 0.5180 0.5020 0.4330 0.1082 0.3717 0.3315 0.3116 0.3116 0.3002
0.2645 0.2645 0.2559 0.2528 0.2470 0.2038 0.1941 0.1927 0.1720 0.1716
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.47050152
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403979.87527744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.04096049
PAW double counting = 60776.86461285 -59155.21528873
entropy T*S EENTRO = -0.00117209
eigenvalues EBANDS = -2582.50164366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32733698 eV
energy without entropy = -412.32616489 energy(sigma->0) = -412.32694628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11855
total energy-change (2. order) :-0.6158070E-01 (-0.7373885E-03)
number of electron 674.0000009 magnetization 0.6396087
augmentation part 200.1070475 magnetization 0.5081878
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.235589 electrons x Angstroem
Tr[quadrupol] -14398.248806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001624 eV
added-field ion interaction 8.271209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35559E-01 rms(broyden)= 0.35557E-01
rms(prec ) = 0.38554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
22.7074 6.5558 2.6266 2.6266 2.6615 2.6615 1.7259 1.5287 1.5287 1.1524
1.1524 0.9884 0.8740 0.8740 0.8219 0.8219 0.6825 0.6825 0.6004 0.5658
0.5658 0.5193 0.5193 0.1082 0.4261 0.4069 0.3566 0.3157 0.3157 0.2977
0.2977 0.2643 0.2643 0.2558 0.2526 0.2459 0.2038 0.1941 0.1927 0.1720
0.1716 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.92187816
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403954.88033290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.91038277
PAW double counting = 60778.91355388 -59157.27869791
entropy T*S EENTRO = -0.00128726
eigenvalues EBANDS = -2605.86438451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38891767 eV
energy without entropy = -412.38763042 energy(sigma->0) = -412.38848859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12005
total energy-change (2. order) :-0.7072732E-01 (-0.7844484E-03)
number of electron 674.0000009 magnetization 0.3698665
augmentation part 200.1103285 magnetization 0.2718696
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.287135 electrons x Angstroem
Tr[quadrupol] -14396.937558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002412 eV
added-field ion interaction 7.510794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36813E-01 rms(broyden)= 0.36811E-01
rms(prec ) = 0.40334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
22.9155 7.6538 2.6339 2.6339 2.6409 2.6409 1.9429 1.5812 1.5812 1.1799
1.1799 0.9048 0.9048 0.8644 0.8644 0.7577 0.7577 0.6830 0.6830 0.5558
0.5558 0.5226 0.5226 0.4646 0.4459 0.1082 0.3734 0.3334 0.3210 0.3057
0.3057 0.2684 0.2639 0.2605 0.2548 0.2536 0.2443 0.2038 0.1941 0.1927
0.1720 0.1716 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.16067413
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403931.97449379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.79377461
PAW double counting = 60784.29502814 -59162.67250000
entropy T*S EENTRO = -0.00186709
eigenvalues EBANDS = -2627.95023108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45964500 eV
energy without entropy = -412.45777791 energy(sigma->0) = -412.45902263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10974
total energy-change (2. order) :-0.4074607E-01 (-0.1987944E-03)
number of electron 674.0000009 magnetization 0.0716892
augmentation part 200.1078770 magnetization 0.0268168
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.284630 electrons x Angstroem
Tr[quadrupol] -14397.208202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002370 eV
added-field ion interaction 20.183740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31673E-01 rms(broyden)= 0.31673E-01
rms(prec ) = 0.37237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
23.1212 8.0118 2.6362 2.6362 2.6616 2.6616 2.0308 1.6376 1.6376 1.1888
1.1888 0.9858 0.9858 0.9028 0.9028 0.6838 0.6838 0.7071 0.7071 0.5810
0.5810 0.5249 0.5249 0.5052 0.4431 0.1082 0.4055 0.3626 0.3372 0.3102
0.3102 0.2984 0.2666 0.2635 0.2568 0.2526 0.2526 0.2418 0.2038 0.1941
0.1927 0.1720 0.1716 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.83366256
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403926.39990585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.75450707
PAW double counting = 60787.89108364 -59166.26419008
entropy T*S EENTRO = -0.00178254
eigenvalues EBANDS = -2646.20373595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50039107 eV
energy without entropy = -412.49860853 energy(sigma->0) = -412.49979689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.3020916E-01 (-0.8959413E-04)
number of electron 674.0000009 magnetization -0.0416081
augmentation part 200.1024238 magnetization -0.0224531
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.264726 electrons x Angstroem
Tr[quadrupol] -14397.549681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002050 eV
added-field ion interaction 24.301218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19612E-01 rms(broyden)= 0.19611E-01
rms(prec ) = 0.23069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
23.8927 7.3479 2.4474 2.4474 2.6098 1.7404 1.4595 1.4595 1.5123 0.9360
0.9360 1.0283 0.8239 0.8239 0.8649 0.8076 0.5465 0.5465 0.5900 0.5900
0.4805 0.3860 0.3860 0.3665 0.3258 0.3122 0.2955 0.2955 0.1581 0.1660
0.1717 0.1812 0.1920 0.1942 0.2035 0.2660 0.2610 0.2400 0.2512 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.95146057
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403929.31291563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.74812049
PAW double counting = 60788.25709996 -59166.60049376
entropy T*S EENTRO = -0.00161065
eigenvalues EBANDS = -2647.46223130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53060023 eV
energy without entropy = -412.52898958 energy(sigma->0) = -412.53006334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.3491148E-02 (-0.1553542E-03)
number of electron 674.0000009 magnetization 0.0440364
augmentation part 200.0869593 magnetization 0.0857178
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.243285 electrons x Angstroem
Tr[quadrupol] -14397.474699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001732 eV
added-field ion interaction 14.348361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22053E-01 rms(broyden)= 0.22050E-01
rms(prec ) = 0.29136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
23.8975 8.2661 2.7429 2.4515 2.4515 1.7070 1.7070 1.4737 1.4737 1.0283
1.0283 0.9421 0.9421 0.8226 0.8226 0.7869 0.5530 0.5530 0.6093 0.6093
0.1135 0.4521 0.4521 0.4078 0.3695 0.1663 0.1735 0.1717 0.1926 0.1941
0.2035 0.3332 0.3332 0.3067 0.3067 0.2965 0.2662 0.2399 0.2598 0.2508
0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.99892189
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403941.40278958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.81359032
PAW double counting = 60786.68299388 -59164.94212547
entropy T*S EENTRO = -0.00109095
eigenvalues EBANDS = -2625.57356155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53409138 eV
energy without entropy = -412.53300043 energy(sigma->0) = -412.53372773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10911
total energy-change (2. order) :-0.4499913E-01 (-0.6519469E-04)
number of electron 674.0000009 magnetization 0.1065877
augmentation part 200.0823958 magnetization 0.1178551
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.240177 electrons x Angstroem
Tr[quadrupol] -14397.090532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001688 eV
added-field ion interaction 9.865493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90342E-02 rms(broyden)= 0.90329E-02
rms(prec ) = 0.10156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
23.6793 9.6851 2.7872 2.4619 2.4619 1.8403 1.8403 1.4996 1.4996 1.2040
1.2040 0.9670 0.9670 0.8171 0.8171 0.7914 0.6620 0.6620 0.5536 0.5536
0.5292 0.5207 0.1188 0.4154 0.1663 0.1737 0.1717 0.1926 0.1941 0.2036
0.3532 0.3396 0.3396 0.3343 0.3045 0.3045 0.2947 0.2662 0.2606 0.2399
0.2506 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.51609753
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403940.21055572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.77759661
PAW double counting = 60787.15179516 -59165.40022532
entropy T*S EENTRO = -0.00136968
eigenvalues EBANDS = -2622.30239917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57909051 eV
energy without entropy = -412.57772083 energy(sigma->0) = -412.57863395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11268
total energy-change (2. order) :-0.4752263E-01 (-0.6359314E-04)
number of electron 674.0000009 magnetization 0.1709682
augmentation part 200.0788956 magnetization 0.1589701
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.223302 electrons x Angstroem
Tr[quadrupol] -14397.373948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001459 eV
added-field ion interaction 16.501079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20127E-01 rms(broyden)= 0.20126E-01
rms(prec ) = 0.28835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
23.4512 10.7294 2.4752 2.4752 2.7641 2.0911 2.0911 1.4914 1.4914 1.1941
1.1941 0.9862 0.9862 0.8162 0.8162 0.7834 0.6806 0.6806 0.5763 0.5763
0.5465 0.5465 0.4569 0.0999 0.3788 0.3788 0.3559 0.1663 0.1730 0.1717
0.1927 0.1941 0.2037 0.3292 0.3157 0.3018 0.3018 0.2810 0.2389 0.2662
0.2606 0.2490 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.15191241
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403940.66082623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.74137859
PAW double counting = 60786.43319988 -59164.67459029
entropy T*S EENTRO = -0.00148281
eigenvalues EBANDS = -2628.50617478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.62661314 eV
energy without entropy = -412.62513033 energy(sigma->0) = -412.62611887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.2807873E-01 (-0.2180242E-04)
number of electron 674.0000009 magnetization 0.1571660
augmentation part 200.0779001 magnetization 0.1262168
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.211406 electrons x Angstroem
Tr[quadrupol] -14397.536590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001308 eV
added-field ion interaction 18.775840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20584E-01 rms(broyden)= 0.20584E-01
rms(prec ) = 0.29728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
23.5082 11.0662 2.4705 2.4705 2.7432 2.2359 2.2359 1.4867 1.4867 1.1856
1.1856 1.0326 1.0326 0.8351 0.8351 0.7721 0.7721 0.6750 0.6750 0.5556
0.5556 0.5612 0.4912 0.4625 0.0936 0.3813 0.3566 0.3514 0.1663 0.1730
0.1717 0.1927 0.1941 0.2036 0.3269 0.3135 0.3015 0.3015 0.2390 0.2756
0.2660 0.2606 0.2513 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.42682461
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403941.85585495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.71992390
PAW double counting = 60786.04516599 -59164.28499445
entropy T*S EENTRO = -0.00143994
eigenvalues EBANDS = -2629.59428712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65469187 eV
energy without entropy = -412.65325193 energy(sigma->0) = -412.65421189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9037
total energy-change (2. order) :-0.7651353E-02 (-0.8505270E-05)
number of electron 674.0000009 magnetization 0.0804189
augmentation part 200.0787367 magnetization 0.0501525
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.206252 electrons x Angstroem
Tr[quadrupol] -14397.647381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001245 eV
added-field ion interaction 19.548830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13582E-01 rms(broyden)= 0.13582E-01
rms(prec ) = 0.18971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
15.4210 8.6448 2.1838 2.1838 2.5775 2.5775 1.7541 1.7541 1.1662 1.1662
1.0599 0.7688 0.7688 0.7657 0.7657 0.6478 0.5772 0.5772 0.5234 0.0884
0.4515 0.3970 0.3970 0.3967 0.1665 0.1718 0.1728 0.1924 0.1942 0.3303
0.3187 0.3187 0.3116 0.2941 0.2742 0.2628 0.2347 0.2376 0.2504 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.19987828
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403942.92273365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.71401271
PAW double counting = 60785.40715136 -59163.64899930
entropy T*S EENTRO = -0.00137198
eigenvalues EBANDS = -2629.30025073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66234322 eV
energy without entropy = -412.66097124 energy(sigma->0) = -412.66188590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9677
total energy-change (2. order) :-0.2394630E-02 (-0.7660577E-05)
number of electron 674.0000009 magnetization 0.0238403
augmentation part 200.0817273 magnetization 0.0098770
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.202398 electrons x Angstroem
Tr[quadrupol] -14397.735465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001198 eV
added-field ion interaction 19.787385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75354E-02 rms(broyden)= 0.75350E-02
rms(prec ) = 0.10440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
15.5552 8.6801 2.7570 2.7570 2.1709 2.1709 1.7665 1.7665 1.1713 1.1713
1.1456 0.7690 0.7690 0.7735 0.7422 0.7422 0.5948 0.5948 0.5194 0.5194
0.0860 0.4677 0.3810 0.3810 0.3863 0.1665 0.1718 0.1728 0.1924 0.1942
0.3301 0.3196 0.3105 0.3022 0.2923 0.2317 0.2387 0.2714 0.2630 0.2507
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.43847878
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403943.81257416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.71228046
PAW double counting = 60784.79079244 -59163.04305423
entropy T*S EENTRO = -0.00131355
eigenvalues EBANDS = -2628.63931767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66473785 eV
energy without entropy = -412.66342430 energy(sigma->0) = -412.66430000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8619
total energy-change (2. order) :-0.2547210E-02 (-0.4990630E-05)
number of electron 674.0000009 magnetization 0.0225881
augmentation part 200.0822974 magnetization 0.0186336
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.197188 electrons x Angstroem
Tr[quadrupol] -14397.790925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001138 eV
added-field ion interaction 19.278033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42138E-02 rms(broyden)= 0.42135E-02
rms(prec ) = 0.59039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
15.5567 8.8439 2.1755 2.1755 2.9156 2.7055 1.7637 1.7637 1.1890 1.1890
1.1376 0.9391 0.7734 0.7734 0.7763 0.7763 0.5610 0.5610 0.5981 0.5981
0.0824 0.4651 0.4078 0.3892 0.3892 0.1665 0.1718 0.1727 0.1925 0.1942
0.3495 0.3314 0.3205 0.3118 0.2955 0.2835 0.2304 0.2704 0.2636 0.2392
0.2507 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.92918827
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403945.29046719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.71405498
PAW double counting = 60783.87648110 -59162.13064267
entropy T*S EENTRO = -0.00129726
eigenvalues EBANDS = -2626.65457238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66728506 eV
energy without entropy = -412.66598780 energy(sigma->0) = -412.66685264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7732
total energy-change (2. order) :-0.1325051E-02 (-0.2947118E-05)
number of electron 674.0000009 magnetization 0.0168607
augmentation part 200.0821356 magnetization 0.0125281
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.193620 electrons x Angstroem
Tr[quadrupol] -14397.834402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001097 eV
added-field ion interaction 18.929256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21654E-02 rms(broyden)= 0.21648E-02
rms(prec ) = 0.25065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
15.8739 8.9293 3.1373 2.1804 2.1804 2.6103 1.8194 1.7348 1.2558 1.2558
1.1005 1.1005 0.8456 0.8456 0.7711 0.7711 0.7089 0.5937 0.5937 0.5731
0.0761 0.4760 0.4760 0.3925 0.3766 0.3766 0.1665 0.1727 0.1717 0.1925
0.1942 0.2258 0.3428 0.3289 0.3120 0.3039 0.2847 0.2847 0.2411 0.2494
0.2513 0.2648 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.58045214
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403946.49097955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.71732862
PAW double counting = 60783.68673044 -59161.94201079
entropy T*S EENTRO = -0.00127337
eigenvalues EBANDS = -2625.10882768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66861012 eV
energy without entropy = -412.66733675 energy(sigma->0) = -412.66818566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7483
total energy-change (2. order) :-0.1089066E-02 (-0.2441127E-05)
number of electron 674.0000009 magnetization 0.0006095
augmentation part 200.0819095 magnetization -0.0032262
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.190230 electrons x Angstroem
Tr[quadrupol] -14397.844368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001059 eV
added-field ion interaction 18.030293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19155E-02 rms(broyden)= 0.19150E-02
rms(prec ) = 0.23067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
16.5145 9.1184 3.4288 2.1788 2.1788 2.5744 1.8191 1.7317 1.5529 1.5529
1.1263 1.1263 0.8389 0.8389 0.8386 0.7131 0.7131 0.6268 0.6268 0.5540
0.5540 0.0700 0.4653 0.4107 0.3859 0.3859 0.3603 0.1665 0.1726 0.1717
0.1925 0.1942 0.2258 0.3340 0.3173 0.3173 0.3002 0.2883 0.2720 0.2412
0.2641 0.2494 0.2511 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.68152673
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403947.61659429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72011929
PAW double counting = 60783.41518056 -59161.67123131
entropy T*S EENTRO = -0.00126485
eigenvalues EBANDS = -2623.08740539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66969918 eV
energy without entropy = -412.66843433 energy(sigma->0) = -412.66927756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7226
total energy-change (2. order) :-0.7950223E-03 (-0.1808287E-05)
number of electron 674.0000009 magnetization 0.0084809
augmentation part 200.0816141 magnetization 0.0074440
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.186364 electrons x Angstroem
Tr[quadrupol] -14397.844594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001016 eV
added-field ion interaction 17.107788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13234E-02 rms(broyden)= 0.13228E-02
rms(prec ) = 0.17073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
12.3707 9.3370 3.5137 2.5716 2.1081 2.1081 1.7952 1.7952 1.5607 1.1898
1.1898 0.6896 0.6896 0.8372 0.6874 0.6874 0.7098 0.5605 0.5605 0.0701
0.4875 0.3828 0.3828 0.3878 0.1664 0.1717 0.1722 0.1923 0.3611 0.2161
0.3393 0.3176 0.3176 0.2986 0.2359 0.2675 0.2705 0.2555 0.2495 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.75906399
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403948.56503657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72187289
PAW double counting = 60783.05312840 -59161.30957083
entropy T*S EENTRO = -0.00128279
eigenvalues EBANDS = -2621.21863937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67049420 eV
energy without entropy = -412.66921141 energy(sigma->0) = -412.67006660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) :-0.3815948E-03 (-0.9230213E-06)
number of electron 674.0000009 magnetization 0.0176119
augmentation part 200.0814549 magnetization 0.0151638
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.184085 electrons x Angstroem
Tr[quadrupol] -14397.840591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000991 eV
added-field ion interaction 16.349310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14119E-02 rms(broyden)= 0.14114E-02
rms(prec ) = 0.19075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
12.3219 9.7031 3.7136 2.1032 2.1032 2.5459 2.0665 1.8026 1.5375 1.2011
1.2011 0.7677 0.7677 0.8616 0.7637 0.6670 0.6670 0.0709 0.5552 0.5552
0.5305 0.4101 0.3808 0.3808 0.1664 0.1717 0.1722 0.1924 0.2150 0.3711
0.3461 0.3461 0.3164 0.3164 0.2964 0.2360 0.2556 0.2461 0.2495 0.2675
0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.00061158
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403949.27772424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72325835
PAW double counting = 60783.07700631 -59161.33461443
entropy T*S EENTRO = -0.00128721
eigenvalues EBANDS = -2619.74809624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67087580 eV
energy without entropy = -412.66958858 energy(sigma->0) = -412.67044673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6658
total energy-change (2. order) :-0.3315473E-03 (-0.6967736E-06)
number of electron 674.0000009 magnetization 0.0152069
augmentation part 200.0813583 magnetization 0.0111024
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.182621 electrons x Angstroem
Tr[quadrupol] -14397.830864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000976 eV
added-field ion interaction 15.674448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12697E-02 rms(broyden)= 0.12692E-02
rms(prec ) = 0.14602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
12.3368 9.7926 4.0690 2.1000 2.1000 2.5059 2.5059 1.5985 1.4535 1.2221
1.2221 1.0713 0.8037 0.8037 0.8279 0.6251 0.6251 0.6057 0.5772 0.5772
0.0729 0.4321 0.3793 0.3793 0.1664 0.1717 0.1722 0.1924 0.2084 0.3704
0.3611 0.3413 0.3185 0.3185 0.2997 0.2325 0.2721 0.2679 0.2622 0.2553
0.2495 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.32576449
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403949.75554641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72396232
PAW double counting = 60783.20434212 -59161.46271758
entropy T*S EENTRO = -0.00128664
eigenvalues EBANDS = -2618.59569573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67120735 eV
energy without entropy = -412.66992070 energy(sigma->0) = -412.67077846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4934
total energy-change (2. order) :-0.1794071E-03 (-0.3087821E-06)
number of electron 674.0000009 magnetization 0.0018090
augmentation part 200.0813181 magnetization -0.0014736
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.181329 electrons x Angstroem
Tr[quadrupol] -14397.823753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000962 eV
added-field ion interaction 15.022534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86912E-03 rms(broyden)= 0.86836E-03
rms(prec ) = 0.91743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
12.6140 9.5873 4.2823 2.1898 2.1898 2.5722 2.5722 1.5705 1.4982 1.4982
1.2447 1.2447 0.8180 0.7122 0.7122 0.6769 0.6769 0.6780 0.5726 0.5726
0.0725 0.5278 0.4184 0.3692 0.3692 0.3772 0.1664 0.1716 0.1724 0.1922
0.1922 0.3466 0.3364 0.3167 0.3167 0.2969 0.2258 0.2675 0.2700 0.2554
0.2431 0.2501 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.67386496
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403950.23427234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72477649
PAW double counting = 60783.22823830 -59161.48725188
entropy T*S EENTRO = -0.00127645
eigenvalues EBANDS = -2617.46543593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67138675 eV
energy without entropy = -412.67011030 energy(sigma->0) = -412.67096127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6446
total energy-change (2. order) :-0.1493326E-03 (-0.3835269E-06)
number of electron 674.0000009 magnetization -0.0011817
augmentation part 200.0815454 magnetization -0.0017574
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.182476 electrons x Angstroem
Tr[quadrupol] -14397.424575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000974 eV
added-field ion interaction 6.950935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16019E-02 rms(broyden)= 0.16014E-02
rms(prec ) = 0.23618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
12.6045 9.4527 4.3044 2.2187 2.2187 2.6527 2.6527 1.6505 1.6505 1.5380
1.2402 1.2402 0.7231 0.7231 0.8372 0.6962 0.6962 0.6781 0.0424 0.5833
0.5833 0.5266 0.5266 0.4157 0.3770 0.3770 0.3773 0.1663 0.1913 0.1917
0.1717 0.1718 0.3462 0.3276 0.3168 0.3168 0.2254 0.2970 0.2673 0.2703
0.2556 0.2501 0.2453 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60225296
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403950.48264357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72464392
PAW double counting = 60783.12578283 -59161.38515079
entropy T*S EENTRO = -0.00126673
eigenvalues EBANDS = -2609.14512478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67153608 eV
energy without entropy = -412.67026936 energy(sigma->0) = -412.67111384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3459
total energy-change (2. order) :-0.8333261E-04 (-0.9133903E-07)
number of electron 674.0000009 magnetization 0.0018316
augmentation part 200.0815687 magnetization 0.0019931
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.182321 electrons x Angstroem
Tr[quadrupol] -14397.236240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000972 eV
added-field ion interaction 3.137163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77749E-03 rms(broyden)= 0.77666E-03
rms(prec ) = 0.11614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
10.8457 4.2664 2.8806 2.8806 1.9708 1.9708 1.9825 1.9825 1.8041 1.1767
0.9463 0.9463 0.7445 0.7445 0.8494 0.6594 0.6594 0.0466 0.5624 0.5624
0.4187 0.4187 0.4222 0.3898 0.1663 0.1723 0.1917 0.1952 0.2092 0.3584
0.3377 0.3309 0.3120 0.3007 0.2984 0.2704 0.2633 0.2507 0.2449 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.78848278
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403950.55758117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72442240
PAW double counting = 60783.09455511 -59161.35399324
entropy T*S EENTRO = -0.00126988
eigenvalues EBANDS = -2605.25620549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67161942 eV
energy without entropy = -412.67034954 energy(sigma->0) = -412.67119612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4638
total energy-change (2. order) :-0.8287898E-04 (-0.1438734E-06)
number of electron 674.0000009 magnetization 0.0005280
augmentation part 200.0814959 magnetization -0.0000720
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.181590 electrons x Angstroem
Tr[quadrupol] -14397.128736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000965 eV
added-field ion interaction 0.957382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59792E-03 rms(broyden)= 0.59670E-03
rms(prec ) = 0.86242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
10.8427 4.7832 2.9188 2.9188 2.0001 2.0001 2.0636 2.0636 1.8182 1.1736
1.0596 0.7428 0.7428 0.8969 0.8969 0.0255 0.7015 0.7015 0.5930 0.5930
0.6191 0.4192 0.4192 0.4111 0.1663 0.1722 0.1918 0.1953 0.2085 0.3638
0.3375 0.3250 0.3250 0.3175 0.2989 0.2989 0.2694 0.2642 0.2509 0.2444
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.60870992
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403950.60528630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72430172
PAW double counting = 60783.09791739 -59161.35703266
entropy T*S EENTRO = -0.00127870
eigenvalues EBANDS = -2603.02900376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67170230 eV
energy without entropy = -412.67042360 energy(sigma->0) = -412.67127606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) :-0.6183675E-04 (-0.1139600E-06)
number of electron 674.0000009 magnetization 0.0007727
augmentation part 200.0814747 magnetization 0.0005009
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.180423 electrons x Angstroem
Tr[quadrupol] -14397.113966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000952 eV
added-field ion interaction 0.412916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97685E-03 rms(broyden)= 0.97617E-03
rms(prec ) = 0.14456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
10.8454 4.9185 2.8766 2.8766 1.9079 1.9079 2.0782 2.0782 1.9027 1.3522
1.1671 0.9663 0.9663 0.7462 0.7462 0.8147 0.0215 0.6859 0.6428 0.6428
0.5744 0.4874 0.4216 0.4216 0.4121 0.1663 0.1720 0.2050 0.1920 0.1943
0.3654 0.3368 0.3303 0.3163 0.3163 0.2972 0.2923 0.2644 0.2694 0.2509
0.2447 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06425659
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403950.80278419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72444343
PAW double counting = 60783.06385996 -59161.32285933
entropy T*S EENTRO = -0.00128110
eigenvalues EBANDS = -2602.28736959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67176413 eV
energy without entropy = -412.67048303 energy(sigma->0) = -412.67133710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) :-0.2209923E-04 (-0.4909944E-07)
number of electron 674.0000009 magnetization -0.0004806
augmentation part 200.0814696 magnetization -0.0007905
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.179934 electrons x Angstroem
Tr[quadrupol] -14397.120205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000947 eV
added-field ion interaction 0.411795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84052E-03 rms(broyden)= 0.83976E-03
rms(prec ) = 0.12462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
10.8798 5.1123 2.9659 2.9659 2.7122 1.8072 1.8072 1.7723 1.7723 1.7041
1.1668 1.0079 1.0079 0.7537 0.7537 0.8614 0.6855 0.6855 0.0248 0.6360
0.5795 0.5228 0.4234 0.4234 0.4122 0.1663 0.1721 0.1920 0.1944 0.2057
0.3653 0.3383 0.3290 0.3259 0.3160 0.2928 0.2972 0.2696 0.2658 0.2418
0.2438 0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06314083
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403950.89353597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72453825
PAW double counting = 60783.06722372 -59161.32618621
entropy T*S EENTRO = -0.00127970
eigenvalues EBANDS = -2602.19565724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67178623 eV
energy without entropy = -412.67050653 energy(sigma->0) = -412.67135967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2830
total energy-change (2. order) :-0.1100127E-04 (-0.3031112E-07)
number of electron 674.0000009 magnetization 0.0014147
augmentation part 200.0814844 magnetization 0.0013867
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.179593 electrons x Angstroem
Tr[quadrupol] -14397.125891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000944 eV
added-field ion interaction 0.411016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53999E-03 rms(broyden)= 0.53881E-03
rms(prec ) = 0.80385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
10.9044 5.2701 2.9771 2.9771 2.9506 1.8571 1.8571 1.8535 1.8006 1.8006
1.2127 1.0094 1.0094 0.9618 0.7498 0.7498 0.7047 0.7047 0.0246 0.6249
0.6104 0.5329 0.5329 0.4226 0.4226 0.4110 0.1663 0.1721 0.1802 0.1914
0.2029 0.2074 0.3644 0.2450 0.2461 0.2507 0.2645 0.2696 0.3370 0.3240
0.3240 0.2948 0.2972 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06236482
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403950.97339357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72462369
PAW double counting = 60783.05456736 -59161.31355359
entropy T*S EENTRO = -0.00127790
eigenvalues EBANDS = -2602.11509813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67179723 eV
energy without entropy = -412.67051934 energy(sigma->0) = -412.67137127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2852
total energy-change (2. order) :-0.2328305E-04 (-0.3090786E-07)
number of electron 674.0000009 magnetization 0.0005246
augmentation part 200.0814715 magnetization 0.0000518
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.179196 electrons x Angstroem
Tr[quadrupol] -14397.157371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000939 eV
added-field ion interaction 0.944762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49217E-03 rms(broyden)= 0.49088E-03
rms(prec ) = 0.72355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
10.3389 5.8341 4.6487 2.9489 2.7305 1.8713 1.8713 1.3502 1.1794 0.8405
0.8405 1.0079 0.7764 0.7764 0.7766 0.7766 0.0137 0.6819 0.6208 0.5992
0.5203 0.4382 0.4053 0.1663 0.1705 0.1727 0.2042 0.3762 0.3651 0.3537
0.3326 0.2322 0.3213 0.3112 0.2968 0.2823 0.2712 0.2450 0.2458 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59611492
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403951.03684393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72469462
PAW double counting = 60783.06120745 -59161.32011776
entropy T*S EENTRO = -0.00127720
eigenvalues EBANDS = -2602.58556870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67182052 eV
energy without entropy = -412.67054331 energy(sigma->0) = -412.67139478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.8895317E-05 (-0.2999020E-07)
number of electron 674.0000009 magnetization 0.0005246
augmentation part 200.0814715 magnetization 0.0000518
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.178958 electrons x Angstroem
Tr[quadrupol] -14397.187768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000937 eV
added-field ion interaction 1.477457 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12881229
Ewald energy TEWEN = 354109.93933677
-Hartree energ DENC = -403951.07585648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.72467723
PAW double counting = 60783.03868713 -59161.29753822
entropy T*S EENTRO = -0.00127582
eigenvalues EBANDS = -2603.07930563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67182941 eV
energy without entropy = -412.67055360 energy(sigma->0) = -412.67140414
--------------------------------------------------------------------------------------------------------
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 -74.0059 2 -73.9956 3 -74.0070 4 -73.9990 5 -74.0002
6 -73.9922 7 -74.0012 8 -73.9973 9 -74.0078 10 -74.0037
11 -74.0080 12 -74.0037 13 -74.0033 14 -74.0032 15 -74.0027
16 -73.9997 17 -74.5370 18 -74.5295 19 -74.5256 20 -74.5237
21 -74.5216 22 -74.5230 23 -74.5125 24 -74.5307 25 -74.5268
26 -74.5229 27 -74.5223 28 -74.5286 29 -74.5387 30 -74.5388
31 -74.5238 32 -74.5354 33 -74.5321 34 -74.5138 35 -74.5545
36 -74.5343 37 -74.5187 38 -74.5241 39 -74.5283 40 -74.5345
41 -74.5126 42 -74.5143 43 -74.5081 44 -74.5149 45 -74.5004
46 -74.5277 47 -74.5620 48 -74.5131 49 -73.9993 50 -73.9957
51 -74.0186 52 -73.9964 53 -74.0491 54 -73.9933 55 -73.9960
56 -74.0178 57 -74.0046 58 -73.9954 59 -74.0078 60 -74.0113
61 -74.0195 62 -74.0102 63 -74.0109 64 -74.0183 65 -37.8450
66 -38.7313 67 -39.7229 68 -40.4931 69 -76.5957 70 -76.4886
71 -75.5002 72 -76.1141 73 -94.5644
E-fermi : -0.3504 XC(G=0): -5.1500 alpha+bet : -5.3816
Fermi energy: -0.3504031504
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0689 1.00000
2 -21.1247 1.00000
3 -19.5990 1.00000
4 -18.3239 1.00000
5 -11.2907 1.00000
6 -9.9648 1.00000
7 -8.8891 1.00000
8 -8.5962 1.00000
9 -8.2242 1.00000
10 -8.1307 1.00000
11 -8.1264 1.00000
12 -8.1246 1.00000
13 -8.1216 1.00000
14 -8.1187 1.00000
15 -8.0896 1.00000
16 -7.4751 1.00000
17 -7.4345 1.00000
18 -7.1970 1.00000
19 -7.1938 1.00000
20 -7.1918 1.00000
21 -7.0551 1.00000
22 -7.0529 1.00000
23 -7.0518 1.00000
24 -7.0360 1.00000
25 -7.0264 1.00000
26 -7.0230 1.00000
27 -7.0216 1.00000
28 -7.0159 1.00000
29 -7.0099 1.00000
30 -6.5944 1.00000
31 -6.5919 1.00000
32 -6.5898 1.00000
33 -6.3862 1.00000
34 -6.3411 1.00000
35 -6.2927 1.00000
36 -6.2904 1.00000
37 -6.2883 1.00000
38 -6.2860 1.00000
39 -6.2822 1.00000
40 -6.2788 1.00000
41 -6.2742 1.00000
42 -6.2713 1.00000
43 -6.2704 1.00000
44 -6.2672 1.00000
45 -6.2666 1.00000
46 -6.2648 1.00000
47 -6.2632 1.00000
48 -6.2343 1.00000
49 -6.2202 1.00000
50 -6.1707 1.00000
51 -6.1651 1.00000
52 -6.1606 1.00000
53 -6.1247 1.00000
54 -6.1235 1.00000
55 -6.1171 1.00000
56 -6.1147 1.00000
57 -6.1139 1.00000
58 -6.1128 1.00000
59 -5.9672 1.00000
60 -5.9218 1.00000
61 -5.9165 1.00000
62 -5.9137 1.00000
63 -5.9096 1.00000
64 -5.9039 1.00000
65 -5.8079 1.00000
66 -5.7992 1.00000
67 -5.7975 1.00000
68 -5.7946 1.00000
69 -5.7924 1.00000
70 -5.7899 1.00000
71 -5.6954 1.00000
72 -5.4496 1.00000
73 -5.4446 1.00000
74 -5.4440 1.00000
75 -5.4405 1.00000
76 -5.4390 1.00000
77 -5.4360 1.00000
78 -5.3481 1.00000
79 -5.3365 1.00000
80 -5.3237 1.00000
81 -5.2936 1.00000
82 -5.2857 1.00000
83 -5.2827 1.00000
84 -5.2775 1.00000
85 -5.2743 1.00000
86 -5.2712 1.00000
87 -5.2421 1.00000
88 -5.2395 1.00000
89 -5.2387 1.00000
90 -5.2346 1.00000
91 -5.2330 1.00000
92 -5.2270 1.00000
93 -5.0051 1.00000
94 -4.8406 1.00000
95 -4.8309 1.00000
96 -4.8252 1.00000
97 -4.8142 1.00000
98 -4.8138 1.00000
99 -4.8121 1.00000
100 -4.7795 1.00000
101 -4.7761 1.00000
102 -4.7745 1.00000
103 -4.7699 1.00000
104 -4.7695 1.00000
105 -4.7688 1.00000
106 -4.7663 1.00000
107 -4.7645 1.00000
108 -4.7621 1.00000
109 -4.7609 1.00000
110 -4.7547 1.00000
111 -4.7264 1.00000
112 -4.6433 1.00000
113 -4.6404 1.00000
114 -4.6382 1.00000
115 -4.6358 1.00000
116 -4.6300 1.00000
117 -4.6283 1.00000
118 -4.4567 1.00000
119 -4.3553 1.00000
120 -4.3504 1.00000
121 -4.3466 1.00000
122 -4.3408 1.00000
123 -4.3384 1.00000
124 -4.3348 1.00000
125 -4.3313 1.00000
126 -4.3297 1.00000
127 -4.2938 1.00000
128 -4.2594 1.00000
129 -4.2554 1.00000
130 -4.2451 1.00000
131 -4.2068 1.00000
132 -4.1952 1.00000
133 -4.1870 1.00000
134 -4.1842 1.00000
135 -4.1812 1.00000
136 -4.1758 1.00000
137 -4.1710 1.00000
138 -4.0612 1.00000
139 -4.0405 1.00000
140 -4.0374 1.00000
141 -4.0332 1.00000
142 -4.0308 1.00000
143 -4.0282 1.00000
144 -4.0258 1.00000
145 -4.0255 1.00000
146 -4.0198 1.00000
147 -3.9167 1.00000
148 -3.9144 1.00000
149 -3.8472 1.00000
150 -3.8033 1.00000
151 -3.8016 1.00000
152 -3.8001 1.00000
153 -3.7987 1.00000
154 -3.7883 1.00000
155 -3.7544 1.00000
156 -3.7277 1.00000
157 -3.7221 1.00000
158 -3.7188 1.00000
159 -3.5766 1.00000
160 -3.5498 1.00000
161 -3.5482 1.00000
162 -3.5467 1.00000
163 -3.5422 1.00000
164 -3.5365 1.00000
165 -3.5228 1.00000
166 -3.4470 1.00000
167 -3.4421 1.00000
168 -3.4359 1.00000
169 -3.4331 1.00000
170 -3.4297 1.00000
171 -3.4214 1.00000
172 -3.4071 1.00000
173 -3.3789 1.00000
174 -3.3747 1.00000
175 -3.3722 1.00000
176 -3.3667 1.00000
177 -3.3640 1.00000
178 -3.3596 1.00000
179 -3.3574 1.00000
180 -3.3572 1.00000
181 -3.3529 1.00000
182 -3.3521 1.00000
183 -3.3494 1.00000
184 -3.3472 1.00000
185 -3.3469 1.00000
186 -3.3433 1.00000
187 -3.3393 1.00000
188 -3.3347 1.00000
189 -3.3336 1.00000
190 -3.3323 1.00000
191 -3.3301 1.00000
192 -3.3231 1.00000
193 -3.2525 1.00000
194 -3.2251 1.00000
195 -3.2140 1.00000
196 -3.2094 1.00000
197 -3.2086 1.00000
198 -3.1987 1.00000
199 -3.1867 1.00000
200 -3.1576 1.00000
201 -3.1481 1.00000
202 -3.1439 1.00000
203 -3.1399 1.00000
204 -3.1249 1.00000
205 -3.0840 1.00000
206 -3.0730 1.00000
207 -3.0677 1.00000
208 -3.0568 1.00000
209 -3.0521 1.00000
210 -3.0308 1.00000
211 -3.0246 1.00000
212 -3.0219 1.00000
213 -3.0064 1.00000
214 -2.9017 1.00000
215 -2.7254 1.00000
216 -2.6542 1.00000
217 -2.6528 1.00000
218 -2.6493 1.00000
219 -2.6473 1.00000
220 -2.6407 1.00000
221 -2.6386 1.00000
222 -2.6098 1.00000
223 -2.5763 1.00000
224 -2.5735 1.00000
225 -2.5711 1.00000
226 -2.5691 1.00000
227 -2.5655 1.00000
228 -2.5581 1.00000
229 -2.5130 1.00000
230 -2.5119 1.00000
231 -2.5049 1.00000
232 -2.4652 1.00000
233 -2.4428 1.00000
234 -2.4205 1.00000
235 -2.3757 1.00000
236 -2.3719 1.00000
237 -2.3695 1.00000
238 -2.3634 1.00000
239 -2.3599 1.00000
240 -2.3552 1.00000
241 -2.2896 1.00000
242 -2.2818 1.00000
243 -2.2798 1.00000
244 -2.2707 1.00000
245 -2.2465 1.00000
246 -2.1515 1.00000
247 -2.0082 1.00000
248 -1.9833 1.00000
249 -1.9827 1.00000
250 -1.9771 1.00000
251 -1.9731 1.00000
252 -1.9668 1.00000
253 -1.9466 1.00000
254 -1.9269 1.00000
255 -1.9139 1.00000
256 -1.9049 1.00000
257 -1.8988 1.00000
258 -1.8963 1.00000
259 -1.8927 1.00000
260 -1.8913 1.00000
261 -1.8746 1.00000
262 -1.8725 1.00000
263 -1.8703 1.00000
264 -1.8660 1.00000
265 -1.8647 1.00000
266 -1.8484 1.00000
267 -1.7374 1.00000
268 -1.7084 1.00000
269 -1.6874 1.00000
270 -1.6854 1.00000
271 -1.6810 1.00000
272 -1.6737 1.00000
273 -1.6714 1.00000
274 -1.6518 1.00000
275 -1.6296 1.00000
276 -1.6262 1.00000
277 -1.6209 1.00000
278 -1.5931 1.00000
279 -1.5829 1.00000
280 -1.5791 1.00000
281 -1.5744 1.00000
282 -1.5681 1.00000
283 -1.5493 1.00000
284 -1.5375 1.00000
285 -1.5355 1.00000
286 -1.5259 1.00000
287 -1.4598 1.00000
288 -1.4143 1.00000
289 -1.4125 1.00000
290 -1.4074 1.00000
291 -1.4054 1.00000
292 -1.4007 1.00000
293 -1.3976 1.00000
294 -1.3696 1.00000
295 -1.3037 1.00000
296 -1.2998 1.00000
297 -1.2920 1.00000
298 -1.1230 1.00000
299 -1.1058 1.00000
300 -1.0727 1.00000
301 -0.8967 1.00000
302 -0.8943 1.00000
303 -0.8906 1.00000
304 -0.8886 1.00000
305 -0.8863 1.00000
306 -0.8818 1.00000
307 -0.8235 1.00000
308 -0.8207 1.00000
309 -0.7236 1.00000
310 -0.7000 1.00000
311 -0.6864 1.00000
312 -0.6811 1.00000
313 -0.6771 1.00000
314 -0.6675 1.00000
315 -0.6199 1.00000
316 -0.5686 1.00000
317 -0.5567 1.00000
318 -0.5083 1.00004
319 -0.4838 1.00053
320 -0.4813 1.00067
321 -0.4758 1.00111
322 -0.3762 0.87838
323 -0.3637 0.71684
324 -0.3243 0.11809
325 -0.3156 0.04121
326 -0.3130 0.02440
327 -0.3091 0.00380
328 -0.3078 -0.00205
329 -0.3075 -0.00355
330 -0.3064 -0.00788
331 -0.3042 -0.01536
332 -0.3030 -0.01875
333 -0.2977 -0.02983
334 -0.2929 -0.03452
335 -0.2905 -0.03534
336 -0.2589 -0.01327
337 -0.2583 -0.01290
338 -0.2541 -0.01010
339 -0.1178 -0.00000
340 -0.0929 -0.00000
341 -0.0734 -0.00000
342 -0.0721 -0.00000
343 -0.0718 -0.00000
344 -0.0706 -0.00000
345 -0.0673 -0.00000
346 -0.0607 -0.00000
347 -0.0556 -0.00000
348 -0.0507 -0.00000
349 -0.0471 -0.00000
350 -0.0446 -0.00000
351 -0.0427 -0.00000
352 -0.0386 -0.00000
353 0.0393 -0.00000
354 0.2364 -0.00000
355 0.2378 -0.00000
356 0.2387 -0.00000
357 0.2624 -0.00000
358 0.2633 -0.00000
359 0.2640 -0.00000
360 0.3326 -0.00000
361 0.5697 -0.00000
362 0.5976 -0.00000
363 0.6392 -0.00000
364 1.3007 0.00000
365 1.6336 0.00000
366 1.7120 0.00000
367 1.7139 0.00000
368 1.7147 0.00000
369 1.7167 0.00000
370 1.7177 0.00000
371 1.7282 0.00000
372 1.9056 0.00000
373 2.0350 0.00000
374 2.0404 0.00000
375 2.0467 0.00000
376 2.0550 0.00000
377 2.0657 0.00000
378 2.0756 0.00000
379 2.1519 0.00000
380 2.2227 0.00000
381 2.2466 0.00000
382 2.2524 0.00000
383 2.2620 0.00000
384 2.2648 0.00000
385 2.3296 0.00000
386 2.3782 0.00000
387 2.3940 0.00000
388 2.4003 0.00000
389 2.5767 0.00000
390 2.7211 0.00000
391 2.7246 0.00000
392 2.7783 0.00000
393 3.2092 0.00000
394 3.3575 0.00000
395 3.3683 0.00000
396 3.3923 0.00000
397 3.4287 0.00000
398 3.4626 0.00000
399 3.5234 0.00000
400 4.2619 0.00000
401 4.3442 0.00000
402 4.3775 0.00000
403 4.3810 0.00000
404 4.4887 0.00000
405 4.6399 0.00000
406 5.0210 0.00000
407 5.1130 0.00000
408 5.1637 0.00000
409 5.2173 0.00000
410 5.2512 0.00000
411 5.2804 0.00000
412 5.2927 0.00000
413 5.3283 0.00000
414 5.5841 0.00000
415 5.6812 0.00000
416 5.6881 0.00000
417 5.7460 0.00000
418 5.7784 0.00000
419 5.8028 0.00000
420 5.8234 0.00000
421 5.9965 0.00000
422 6.1399 0.00000
423 6.1500 0.00000
424 6.2213 0.00000
425 6.2671 0.00000
426 6.2800 0.00000
427 6.3109 0.00000
428 6.3827 0.00000
429 6.4268 0.00000
430 6.6643 0.00000
431 6.6815 0.00000
432 6.7246 0.00000
433 6.7732 0.00000
434 6.8760 0.00000
435 6.9015 0.00000
436 6.9374 0.00000
437 7.0028 0.00000
438 7.0215 0.00000
439 7.0360 0.00000
440 7.0520 0.00000
441 7.1830 0.00000
442 7.2861 0.00000
443 7.3119 0.00000
444 7.3774 0.00000
445 7.4255 0.00000
446 7.4477 0.00000
447 7.5116 0.00000
448 7.5340 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.0688 1.00000
2 -21.1246 1.00000
3 -19.5990 1.00000
4 -18.3238 1.00000
5 -11.2906 1.00000
6 -9.7213 1.00000
7 -9.0426 1.00000
8 -8.8881 1.00000
9 -8.4337 1.00000
10 -8.4294 1.00000
11 -8.3716 1.00000
12 -8.1762 1.00000
13 -7.7001 1.00000
14 -7.5421 1.00000
15 -7.5386 1.00000
16 -7.4117 1.00000
17 -7.2346 1.00000
18 -7.2067 1.00000
19 -7.2030 1.00000
20 -7.1869 1.00000
21 -7.1762 1.00000
22 -7.0264 1.00000
23 -7.0226 1.00000
24 -6.9678 1.00000
25 -6.8679 1.00000
26 -6.8664 1.00000
27 -6.8243 1.00000
28 -6.8035 1.00000
29 -6.8014 1.00000
30 -6.6906 1.00000
31 -6.6863 1.00000
32 -6.6615 1.00000
33 -6.5903 1.00000
34 -6.5850 1.00000
35 -6.5702 1.00000
36 -6.4797 1.00000
37 -6.4691 1.00000
38 -6.4666 1.00000
39 -6.4437 1.00000
40 -6.4368 1.00000
41 -6.3622 1.00000
42 -6.3323 1.00000
43 -6.3226 1.00000
44 -6.3084 1.00000
45 -6.2703 1.00000
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spin component 2
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k-point 2 : 0.3333 -0.0000 0.0000
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soft charge-density along one line, spin component 1
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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) -37.82247
E6 (eV) : -20.0104
E8 (eV) : -17.8121
% 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 389805.99587388851.87936************ -460.34580 -115.32461 104.73225
Hartree399922.16489399211.89604************ -311.77269 -100.95614 101.15194
E(xc) -2988.54624 -2989.48757 -3007.39760 -0.66432 -0.08661 -0.05058
Local ************************807555.39340 758.64972 216.16815 -209.35479
n-local 310.78781 309.12231 246.67236 0.82408 0.98798 0.58095
augment 3334.96602 3336.51721 3449.48964 0.58227 -1.09392 -0.11417
Kinetic 9845.45443 9855.44787 10156.16949 15.65645 -0.43711 4.06217
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77661 -39.69930 -26.81749 0.03277 0.00507 -0.02192
-------------------------------------------------------------------------------------
Total -71.33060 -69.21883 -3.89443 2.96248 -0.73720 0.98584
in kB -36.95332 -35.85930 -2.01754 1.53473 -0.38191 0.51072
external pressure = -24.94 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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0.668E+00 0.744E+00 0.287E+04 -.646E+00 -.738E+00 -.287E+04 -.354E-01 -.921E-02 -.101E+01 0.323E-03 0.112E-03 -.665E-02
0.414E+00 0.110E+01 0.287E+04 -.438E+00 -.110E+01 -.287E+04 0.238E-01 -.816E-02 -.101E+01 0.556E-03 -.213E-03 -.667E-02
0.244E+01 -.234E+01 0.107E+04 -.245E+01 0.233E+01 -.107E+04 -.240E-01 0.107E-01 -.450E+00 0.767E-03 0.465E-03 -.222E-01
-.110E+01 0.406E+00 0.107E+04 0.112E+01 -.392E+00 -.107E+04 -.284E-01 -.244E-01 -.442E+00 -.694E-04 -.201E-03 -.220E-01
-.229E+01 -.273E+01 0.107E+04 0.227E+01 0.275E+01 -.107E+04 0.198E-01 -.129E-01 -.470E+00 -.333E-03 0.101E-04 -.223E-01
0.524E+01 0.224E+01 0.107E+04 -.522E+01 -.223E+01 -.107E+04 -.423E-01 -.329E-01 -.439E+00 0.590E-03 0.153E-03 -.221E-01
0.191E+00 0.130E+01 0.106E+04 -.226E+00 -.129E+01 -.106E+04 0.313E-01 -.215E-01 -.424E+00 0.508E-03 0.698E-03 -.225E-01
0.285E+01 0.546E+01 0.107E+04 -.283E+01 -.545E+01 -.107E+04 -.869E-02 -.371E-01 -.435E+00 0.586E-03 0.991E-04 -.223E-01
-.104E+00 -.138E+01 0.107E+04 0.116E+00 0.143E+01 -.107E+04 -.340E-02 -.379E-01 -.428E+00 -.178E-03 0.159E-03 -.222E-01
0.938E+00 0.258E+01 0.106E+04 -.839E+00 -.254E+01 -.106E+04 -.786E-01 -.507E-01 -.525E+00 0.118E-03 -.234E-03 -.221E-01
-.397E+01 -.202E+00 0.107E+04 0.393E+01 0.269E+00 -.107E+04 0.404E-01 -.621E-01 -.463E+00 -.764E-03 -.284E-03 -.219E-01
-.236E+01 -.543E+01 0.107E+04 0.237E+01 0.543E+01 -.107E+04 0.475E-02 0.514E-02 -.418E+00 -.743E-03 -.233E-03 -.218E-01
-.497E-01 0.170E+01 0.107E+04 0.368E-01 -.171E+01 -.107E+04 0.327E-01 -.136E-01 -.448E+00 0.247E-03 0.271E-04 -.220E-01
0.214E+01 -.558E+01 0.107E+04 -.214E+01 0.555E+01 -.107E+04 0.655E-02 0.413E-01 -.410E+00 0.308E-03 0.264E-03 -.218E-01
-.332E+01 0.330E+01 0.107E+04 0.332E+01 -.328E+01 -.107E+04 0.123E-01 -.257E-01 -.464E+00 -.520E-03 -.319E-03 -.220E-01
0.610E+00 -.291E+00 0.107E+04 -.624E+00 0.291E+00 -.107E+04 0.173E-02 0.126E-01 -.458E+00 0.428E-04 -.715E-04 -.221E-01
-.475E+00 0.566E+01 0.107E+04 0.405E+00 -.564E+01 -.107E+04 0.635E-01 -.309E-01 -.476E+00 -.181E-03 0.203E-04 -.222E-01
-.683E+00 -.343E+01 0.106E+04 0.711E+00 0.335E+01 -.106E+04 -.172E-01 0.759E-01 -.490E+00 -.373E-03 -.551E-03 -.219E-01
0.796E+01 0.197E+02 -.753E+03 -.793E+01 -.196E+02 0.753E+03 0.105E-01 -.700E-01 0.337E+00 0.559E-03 0.267E-03 -.227E-01
0.163E+02 -.515E+01 -.749E+03 -.163E+02 0.514E+01 0.749E+03 -.327E-01 0.112E-01 0.347E+00 0.688E-03 0.459E-03 -.228E-01
0.133E+02 0.120E+02 -.775E+03 -.132E+02 -.119E+02 0.775E+03 -.120E+00 -.805E-01 0.332E+00 0.283E-03 -.460E-04 -.227E-01
0.498E+01 -.298E+01 -.766E+03 -.502E+01 0.294E+01 0.766E+03 0.474E-02 0.311E-01 0.492E+00 0.324E-03 0.253E-04 -.227E-01
0.175E+01 0.143E+02 -.772E+03 -.169E+01 -.143E+02 0.772E+03 -.553E-01 -.239E-01 0.511E+00 0.630E-03 0.487E-03 -.227E-01
-.299E+01 -.588E+01 -.777E+03 0.297E+01 0.588E+01 0.777E+03 0.199E-01 0.323E-02 0.501E+00 0.422E-03 0.205E-03 -.227E-01
0.303E+01 0.730E+01 -.775E+03 -.303E+01 -.734E+01 0.774E+03 0.757E-02 0.303E-01 0.478E+00 0.109E-03 0.470E-03 -.229E-01
0.795E+01 -.878E+01 -.769E+03 -.793E+01 0.882E+01 0.769E+03 -.240E-01 -.150E-01 0.515E+00 0.853E-03 0.352E-03 -.229E-01
-.162E+02 -.812E+01 -.757E+03 0.161E+02 0.808E+01 0.757E+03 0.527E-01 0.438E-01 0.480E+00 -.663E-03 -.559E-03 -.223E-01
-.108E+02 0.159E+02 -.744E+03 0.108E+02 -.159E+02 0.744E+03 -.236E-01 -.287E-01 0.658E+00 -.424E-03 -.120E-03 -.222E-01
-.548E+01 -.922E+01 -.738E+03 0.550E+01 0.921E+01 0.737E+03 0.163E-01 0.130E-01 0.254E+00 -.346E-03 -.923E-04 -.225E-01
-.933E+01 0.639E+01 -.769E+03 0.929E+01 -.640E+01 0.769E+03 0.378E-01 0.215E-01 0.539E+00 -.416E-03 -.325E-03 -.223E-01
-.796E+01 -.159E+02 -.764E+03 0.796E+01 0.158E+02 0.763E+03 0.380E-02 0.264E-01 0.501E+00 -.101E-02 -.254E-03 -.226E-01
-.175E+01 -.217E+01 -.775E+03 0.171E+01 0.218E+01 0.775E+03 0.421E-01 -.109E-01 0.521E+00 -.507E-03 -.359E-03 -.226E-01
0.304E+01 -.223E+02 -.764E+03 -.304E+01 0.222E+02 0.764E+03 0.103E-01 0.132E+00 0.344E+00 -.270E-03 -.160E-03 -.227E-01
-.331E+01 0.532E+01 -.775E+03 0.328E+01 -.527E+01 0.774E+03 0.221E-01 -.571E-01 0.506E+00 -.236E-03 -.363E-03 -.223E-01
0.997E+01 0.647E+02 -.243E+04 -.982E+01 -.653E+02 0.243E+04 -.240E+00 0.559E+00 0.164E+01 0.281E-03 -.129E-03 -.802E-02
0.258E+02 0.667E+02 -.259E+04 -.258E+02 -.669E+02 0.259E+04 -.145E-01 0.163E+00 0.106E+01 0.693E-03 0.594E-03 -.790E-02
0.773E+02 0.658E+02 -.250E+04 -.780E+02 -.669E+02 0.250E+04 0.631E+00 0.110E+01 0.259E+01 0.608E-03 0.801E-04 -.789E-02
-.136E+02 0.762E+02 -.259E+04 0.136E+02 -.763E+02 0.259E+04 -.182E-01 -.130E-02 0.812E+00 0.145E-03 0.304E-03 -.774E-02
0.243E+02 -.911E+02 -.246E+04 -.238E+02 0.922E+02 0.245E+04 -.524E+00 -.118E+01 0.209E+01 0.242E-03 0.183E-04 -.838E-02
0.137E+02 -.287E+02 -.261E+04 -.138E+02 0.288E+02 0.261E+04 0.686E-01 -.780E-01 0.947E+00 0.868E-04 0.263E-03 -.826E-02
0.562E+02 -.335E+02 -.257E+04 -.566E+02 0.338E+02 0.257E+04 0.411E+00 -.229E+00 0.122E+01 0.522E-03 0.272E-03 -.814E-02
0.829E+01 0.463E+01 -.263E+04 -.832E+01 -.462E+01 0.263E+04 0.312E-01 0.202E-01 0.101E+01 0.746E-03 0.538E-03 -.788E-02
0.136E+02 0.210E+02 -.263E+04 -.136E+02 -.211E+02 0.263E+04 0.631E-01 0.160E+00 0.107E+01 -.166E-03 0.784E-04 -.782E-02
0.302E+01 0.145E+02 -.261E+04 -.317E+01 -.145E+02 0.261E+04 0.120E+00 0.207E-01 0.111E+01 -.269E-03 -.220E-03 -.774E-02
-.265E+02 0.202E+02 -.262E+04 0.265E+02 -.203E+02 0.262E+04 -.271E-01 0.324E-01 0.106E+01 -.679E-03 -.117E-03 -.793E-02
-.870E+02 0.238E+02 -.253E+04 0.871E+02 -.239E+02 0.253E+04 -.848E-01 0.719E-01 0.880E+00 -.640E-03 -.477E-03 -.758E-02
-.148E+02 -.253E+02 -.263E+04 0.148E+02 0.252E+02 0.263E+04 -.107E-02 0.544E-01 0.996E+00 -.233E-03 0.199E-04 -.765E-02
-.540E+02 -.907E+02 -.250E+04 0.543E+02 0.906E+02 0.250E+04 -.227E+00 0.167E+00 -.328E+00 -.554E-03 -.590E-03 -.785E-02
-.727E+01 -.580E+02 -.261E+04 0.739E+01 0.580E+02 0.261E+04 -.953E-01 -.433E-01 0.990E+00 -.601E-03 -.235E-03 -.815E-02
-.358E+02 -.308E+02 -.261E+04 0.357E+02 0.308E+02 0.261E+04 0.276E-01 0.430E-04 0.994E+00 -.212E-03 -.386E-03 -.761E-02
-.149E+02 0.443E+02 -.275E+03 0.153E+02 -.433E+02 0.276E+03 -.608E-01 0.494E+00 0.354E+00 -.611E-05 -.385E-04 0.398E-03
-.471E+02 -.512E+02 -.272E+03 0.484E+02 0.523E+02 0.271E+03 -.226E+01 -.242E+01 0.255E+01 0.639E-05 -.188E-04 0.378E-03
-.324E+02 0.385E+02 -.312E+03 0.399E+02 -.421E+02 0.315E+03 -.711E+01 0.353E+01 -.264E+01 0.698E-04 -.512E-04 0.481E-03
0.156E+02 -.972E+02 -.328E+03 -.151E+02 0.107E+03 0.331E+03 -.630E+00 -.853E+01 -.245E+01 0.319E-05 0.848E-04 0.515E-03
-.514E+02 -.701E+02 -.165E+04 0.339E+02 0.617E+02 0.165E+04 0.192E+02 0.872E+01 -.211E+00 -.281E-04 -.108E-03 0.269E-02
0.186E+03 0.610E+01 -.182E+04 -.221E+03 -.292E+02 0.181E+04 0.342E+02 0.222E+02 0.152E+02 0.478E-04 -.634E-04 0.284E-02
-.223E+03 0.177E+03 -.164E+04 0.243E+03 -.188E+03 0.164E+04 -.239E+02 0.124E+02 0.320E-01 0.156E-03 -.185E-03 0.347E-02
0.243E+03 -.483E+02 -.168E+04 -.284E+03 0.589E+02 0.168E+04 0.416E+02 -.125E+02 -.130E+01 -.246E-03 0.124E-04 0.384E-02
-.128E+03 -.155E+02 -.173E+04 0.132E+03 0.253E+02 0.175E+04 -.193E+01 -.909E+01 -.167E+02 -.196E-04 0.391E-04 0.385E-02
-----------------------------------------------------------------------------------------------
-.591E+02 -.154E+02 0.437E+01 -.313E-12 0.391E-12 0.296E-11 0.591E+02 0.154E+02 -.344E+01 -.392E-04 -.323E-03 -.932E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00537 6.36609 0.03136 -0.009534 0.006750 -0.002700
9.61911 8.76585 0.02807 0.001444 0.000817 -0.008728
8.23364 6.36516 0.03345 0.006025 0.012680 0.005084
6.84731 8.76679 0.03156 0.009118 -0.000613 -0.006294
12.39111 3.96424 0.03288 0.004739 0.000874 0.007793
11.00475 1.56450 0.03239 0.012000 0.004508 0.008645
9.61980 3.96486 0.03154 -0.001408 0.010283 -0.010899
2.68868 1.56506 0.03114 0.009476 0.013286 -0.004448
15.16306 8.76610 0.03617 0.001258 0.006189 -0.011975
13.77734 6.36600 0.03432 -0.019769 -0.001182 -0.026019
12.39114 8.76584 0.03244 -0.013907 0.001709 -0.010696
5.46058 6.36601 0.03505 0.020425 -0.005168 -0.020191
8.23405 1.56361 0.03256 -0.006683 0.008570 -0.006115
6.84774 3.96502 0.03356 0.001049 0.003123 0.010269
5.46252 1.56510 0.03333 -0.013121 -0.002225 0.004629
4.07555 3.96552 0.03313 0.000429 -0.010520 -0.005049
12.39189 7.16323 2.32641 -0.028036 0.005442 -0.080587
11.00601 4.76430 2.32562 -0.005493 -0.009961 -0.072403
9.61929 7.16474 2.32873 0.000990 0.011403 -0.071039
13.78081 4.76498 2.33062 -0.020810 -0.026964 -0.100177
11.00415 9.56487 2.32621 -0.003294 -0.008219 -0.069662
4.07688 2.36754 2.33049 0.010598 -0.024050 -0.075930
8.23443 9.56585 2.32352 0.008913 0.011836 -0.105984
12.39562 2.36705 2.33237 0.020658 -0.009695 -0.073605
8.23084 4.76544 2.32852 0.002769 0.003859 -0.067215
6.84555 7.16260 2.32892 0.022026 -0.001754 -0.054715
5.45950 4.76517 2.33295 0.020019 -0.023595 -0.112758
15.16312 7.15989 2.32880 0.008397 0.010375 -0.069736
9.61953 2.36429 2.32600 0.011088 -0.009200 -0.067878
13.77717 9.56400 2.32710 -0.012133 0.012233 -0.051034
6.84437 2.36598 2.32983 -0.006986 -0.015025 -0.085736
16.54897 9.56063 2.32951 0.010643 -0.011455 -0.033087
5.46242 3.16081 4.58444 0.039786 -0.002191 0.090290
4.07613 5.55865 4.57619 -0.009247 0.003264 0.041418
2.69816 3.16104 4.58699 -0.040444 -0.024785 0.064072
12.38838 5.55583 4.57065 -0.031134 -0.005531 0.082087
6.85182 0.76081 4.57500 0.008722 0.001145 0.124088
11.00471 7.95796 4.57413 -0.002008 0.000987 0.072277
4.07530 0.75648 4.57335 0.008456 -0.007917 0.064276
13.77700 7.96135 4.56928 0.000019 0.031259 0.097181
9.61818 5.55286 4.57783 -0.001158 0.001140 0.119170
8.23642 3.15747 4.57054 0.009260 -0.019944 0.167969
6.84838 5.55589 4.58339 0.038769 -0.004994 0.038481
11.00365 3.15725 4.57544 -0.002588 0.006216 0.117149
8.23255 7.96120 4.57240 0.005117 -0.010516 0.073140
1.30101 0.75928 4.57117 0.002939 -0.002369 0.084040
5.46141 7.95417 4.58212 0.011725 0.024183 0.073225
9.61780 0.76145 4.57617 -0.005550 -0.008091 0.122410
6.86897 3.93281 6.87889 -0.085483 -0.012650 -0.128130
5.46058 1.53825 6.86819 0.008024 0.023824 0.035708
4.06166 3.94451 6.87491 0.009549 0.034304 -0.122211
8.23590 1.55275 6.90182 0.007608 -0.025679 0.030594
5.46874 6.36922 6.85902 -0.010022 -0.075520 -0.153094
15.15711 8.75945 6.87305 -0.016563 0.017328 0.027932
13.75473 6.36230 6.85196 0.007850 0.012547 -0.069728
12.38726 8.75222 6.87220 0.009359 0.037946 -0.002345
2.68532 1.54056 6.86953 0.004275 0.007401 0.034379
12.38168 3.94895 6.87172 -0.031362 0.014098 0.021806
11.00558 1.54858 6.87423 -0.018879 0.015463 -0.004384
9.61961 3.94562 6.90050 0.024154 -0.023216 0.060622
9.61898 8.74744 6.87401 -0.007062 0.003592 -0.006165
8.24539 6.35487 6.88463 0.047081 0.000723 0.126630
6.85302 8.75582 6.87154 0.019295 0.012858 0.023522
11.00225 6.35045 6.87630 -0.021389 -0.019829 -0.010406
8.24345 3.40131 9.28965 0.330703 1.469593 1.504347
8.15038 5.53128 8.89945 -0.980214 -1.246600 1.586742
5.55194 4.75219 9.44283 0.432911 -0.121251 0.273812
4.80040 6.06183 9.39930 -0.161625 1.104471 0.425520
7.54318 4.88241 9.58747 1.630855 0.358823 -2.681139
4.71464 5.14747 9.13671 -0.579785 -0.822777 -0.461616
8.91345 3.47958 10.92405 -3.872772 0.533612 -0.394605
6.16656 4.86727 11.37438 0.756415 -1.969220 1.098286
7.63505 4.55236 11.39376 2.423528 0.723991 -1.379111
-----------------------------------------------------------------------------------
total drift: -0.000221 0.000040 -0.004406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -450.4943037787 eV
energy without entropy= -450.4930279620 energy(sigma->0) = -450.49387851
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
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 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.202 7.792
10 0.375 0.214 7.202 7.792
11 0.375 0.214 7.202 7.791
12 0.376 0.214 7.202 7.792
13 0.375 0.214 7.202 7.792
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 0.275 7.197 7.838
18 0.366 0.274 7.197 7.838
19 0.366 0.274 7.197 7.837
20 0.366 0.275 7.199 7.840
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.838
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.198 7.840
29 0.366 0.274 7.196 7.836
30 0.366 0.275 7.196 7.837
31 0.366 0.274 7.198 7.838
32 0.366 0.274 7.196 7.836
33 0.366 0.275 7.196 7.836
34 0.366 0.275 7.201 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 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.275 7.198 7.839
41 0.366 0.273 7.199 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.200 7.839
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.840
46 0.366 0.274 7.197 7.838
47 0.367 0.276 7.192 7.835
48 0.366 0.273 7.199 7.838
49 0.368 0.213 7.219 7.800
50 0.375 0.214 7.205 7.794
51 0.358 0.210 7.212 7.780
52 0.373 0.214 7.202 7.790
53 0.364 0.216 7.214 7.794
54 0.375 0.214 7.205 7.794
55 0.375 0.213 7.212 7.800
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.203 7.793
58 0.375 0.213 7.205 7.793
59 0.375 0.215 7.202 7.792
60 0.373 0.216 7.204 7.793
61 0.376 0.216 7.201 7.793
62 0.382 0.224 7.212 7.818
63 0.376 0.216 7.203 7.794
64 0.376 0.216 7.201 7.793
65 0.619 0.129 0.047 0.794
66 0.994 0.492 0.233 1.719
67 1.164 0.680 0.364 2.209
68 1.202 0.669 0.375 2.245
69 0.155 0.617 0.000 0.772
70 0.147 0.642 0.000 0.790
71 0.159 0.600 0.000 0.759
72 0.156 0.620 0.000 0.776
73 0.538 0.643 0.080 1.261
--------------------------------------------------
tot 28.82 20.73 461.96 511.51
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): 5936.019
User time (sec): 4762.027
System time (sec): 1173.992
Elapsed time (sec): 5948.121
Maximum memory used (kb): 217540.
Average memory used (kb): N/A
Minor page faults: 371302
Major page faults: 9
Voluntary context switches: 3815