iterations/neb2_max2_image03_iter9_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 2024.10.01 23:38:56
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 42 2.76 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 60 2.77 42 2.77 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 64 2.77 66 2.77 49 2.77 62 2.78 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.18 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.554 0.388 0.333- 71 1.13 69 1.46 73 1.91 66 1.93
66 0.465 0.566 0.303- 69 1.03 65 1.93 62 2.18 60 2.77
67 0.245 0.510 0.331- 70 0.98 68 1.55
68 0.101 0.645 0.330- 70 0.97 67 1.55
69 0.429 0.525 0.327- 66 1.03 65 1.46
70 0.151 0.551 0.317- 68 0.97 67 0.98
71 0.596 0.342 0.368- 65 1.13
72 0.349 0.458 0.398-
73 0.467 0.476 0.390- 65 1.91
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660862850 0.662966440 0.000635940
0.411069230 0.913023950 0.000556150
0.410989810 0.663081520 0.000592590
0.160833840 0.913050740 0.000877010
0.910855820 0.412890640 0.000682300
0.911146270 0.162717230 0.001046140
0.661061680 0.412871240 0.000707310
0.160995950 0.163029210 0.000679810
0.910932800 0.912996190 0.001072090
0.910659980 0.663141190 0.000555670
0.660838300 0.912962660 0.000807080
0.160892630 0.663049250 0.000515900
0.661046130 0.162746500 0.000889910
0.411145150 0.412818310 0.000641230
0.411083460 0.162771800 0.000817610
0.160977100 0.412862070 0.000475810
0.744451300 0.745795540 0.079722060
0.744704600 0.495490980 0.079689840
0.494466160 0.746130560 0.079576890
0.994525230 0.495762970 0.079393290
0.494567910 0.995788970 0.079935740
0.244700270 0.245914320 0.079714690
0.244535690 0.996259690 0.079617910
0.994971940 0.245563130 0.079885550
0.494518390 0.495791200 0.079517090
0.244372200 0.745787850 0.079619930
0.244470720 0.495688000 0.079330800
0.994634860 0.745596190 0.079736210
0.744879300 0.245390480 0.079886140
0.744482790 0.995714980 0.080053470
0.494595680 0.245670110 0.079814340
0.994940570 0.995106600 0.080336540
0.328337800 0.328228580 0.157203780
0.077820130 0.578331740 0.156740050
0.077818830 0.328293780 0.157330870
0.827906460 0.578117690 0.157161570
0.578149590 0.078754630 0.157792290
0.578030590 0.828678350 0.157571040
0.327857460 0.078919560 0.157613850
0.827732270 0.829169680 0.157505720
0.578569830 0.578325860 0.157058860
0.579000730 0.328214430 0.157241310
0.327997390 0.578545370 0.156796140
0.828583900 0.327810730 0.157552040
0.327379040 0.830037670 0.156958690
0.077912520 0.078549980 0.157770910
0.078434780 0.827872110 0.158026900
0.828332790 0.078349770 0.157942510
0.412563970 0.409873260 0.235294010
0.411755190 0.160735010 0.236846860
0.160634080 0.409894570 0.235291860
0.661763360 0.161221650 0.237039920
0.161361940 0.660830890 0.235896230
0.910896740 0.911693830 0.237142880
0.909294860 0.662168240 0.235448520
0.661007350 0.911863470 0.236922390
0.161272870 0.160805200 0.236833840
0.910772350 0.411300230 0.236593750
0.911318760 0.161323480 0.237071010
0.662109890 0.411137440 0.236635310
0.411329160 0.911942180 0.236679490
0.412010330 0.663129340 0.234972750
0.161540770 0.911851440 0.236855120
0.661357380 0.661659800 0.236599090
0.553570510 0.387779230 0.333424580
0.464851290 0.566327620 0.302953930
0.245120640 0.509634370 0.330531320
0.100800640 0.645051380 0.330270340
0.429145720 0.524577260 0.327350440
0.151058670 0.551477010 0.317449430
0.596107010 0.341906920 0.368411830
0.348706310 0.457611490 0.397746460
0.466741640 0.475893690 0.389870500
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66086285 0.66296644 0.00063594
0.41106923 0.91302395 0.00055615
0.41098981 0.66308152 0.00059259
0.16083384 0.91305074 0.00087701
0.91085582 0.41289064 0.00068230
0.91114627 0.16271723 0.00104614
0.66106168 0.41287124 0.00070731
0.16099595 0.16302921 0.00067981
0.91093280 0.91299619 0.00107209
0.91065998 0.66314119 0.00055567
0.66083830 0.91296266 0.00080708
0.16089263 0.66304925 0.00051590
0.66104613 0.16274650 0.00088991
0.41114515 0.41281831 0.00064123
0.41108346 0.16277180 0.00081761
0.16097710 0.41286207 0.00047581
0.74445130 0.74579554 0.07972206
0.74470460 0.49549098 0.07968984
0.49446616 0.74613056 0.07957689
0.99452523 0.49576297 0.07939329
0.49456791 0.99578897 0.07993574
0.24470027 0.24591432 0.07971469
0.24453569 0.99625969 0.07961791
0.99497194 0.24556313 0.07988555
0.49451839 0.49579120 0.07951709
0.24437220 0.74578785 0.07961993
0.24447072 0.49568800 0.07933080
0.99463486 0.74559619 0.07973621
0.74487930 0.24539048 0.07988614
0.74448279 0.99571498 0.08005347
0.49459568 0.24567011 0.07981434
0.99494057 0.99510660 0.08033654
0.32833780 0.32822858 0.15720378
0.07782013 0.57833174 0.15674005
0.07781883 0.32829378 0.15733087
0.82790646 0.57811769 0.15716157
0.57814959 0.07875463 0.15779229
0.57803059 0.82867835 0.15757104
0.32785746 0.07891956 0.15761385
0.82773227 0.82916968 0.15750572
0.57856983 0.57832586 0.15705886
0.57900073 0.32821443 0.15724131
0.32799739 0.57854537 0.15679614
0.82858390 0.32781073 0.15755204
0.32737904 0.83003767 0.15695869
0.07791252 0.07854998 0.15777091
0.07843478 0.82787211 0.15802690
0.82833279 0.07834977 0.15794251
0.41256397 0.40987326 0.23529401
0.41175519 0.16073501 0.23684686
0.16063408 0.40989457 0.23529186
0.66176336 0.16122165 0.23703992
0.16136194 0.66083089 0.23589623
0.91089674 0.91169383 0.23714288
0.90929486 0.66216824 0.23544852
0.66100735 0.91186347 0.23692239
0.16127287 0.16080520 0.23683384
0.91077235 0.41130023 0.23659375
0.91131876 0.16132348 0.23707101
0.66210989 0.41113744 0.23663531
0.41132916 0.91194218 0.23667949
0.41201033 0.66312934 0.23497275
0.16154077 0.91185144 0.23685512
0.66135738 0.66165980 0.23659909
0.55357051 0.38777923 0.33342458
0.46485129 0.56632762 0.30295393
0.24512064 0.50963437 0.33053132
0.10080064 0.64505138 0.33027034
0.42914572 0.52457726 0.32735044
0.15105867 0.55147701 0.31744943
0.59610701 0.34190692 0.36841183
0.34870631 0.45761149 0.39774646
0.46674164 0.47589369 0.38987050
position of ions in cartesian coordinates (Angst):
11.00204032 6.36549635 0.01847559
9.61878478 8.76643262 0.01615750
8.23236113 6.36660130 0.01721617
6.84459882 8.76668984 0.02547926
12.38740464 3.96438448 0.01982246
11.00380127 1.56233539 0.03039289
9.61785472 3.96419821 0.02054906
2.68868995 1.56533088 0.01975012
15.16056777 8.76616608 0.03114680
13.77248457 6.36717422 0.01614355
12.38760945 8.76584414 0.02344762
5.45938009 6.36629146 0.01498814
8.23112856 1.56261643 0.02585403
6.84676200 3.96369000 0.01862928
5.45995795 1.56285935 0.02375354
4.07341670 3.96411016 0.01382343
12.38793591 7.16078296 2.31611815
11.00319364 4.75747464 2.31518208
9.61823310 7.16399967 2.31190061
13.77443747 4.76008616 2.30656659
11.00332988 9.56110396 2.32232607
4.07618067 2.36115528 2.31590403
8.23385735 9.56562360 2.31309234
12.39242003 2.35778331 2.32086793
8.23106868 4.76035721 2.31016327
6.84356686 7.16070913 2.31315102
5.45824335 4.75936634 2.30475110
15.16059067 7.15886890 2.31652924
9.61871113 2.35612561 2.32088507
13.77370073 9.56039354 2.32574641
6.84539205 2.35881048 2.31879910
16.54712830 9.55455216 2.33397027
5.45976642 3.15149863 4.56714901
4.06873647 5.55287321 4.55367654
2.68264936 3.15212465 4.57084128
12.38368121 5.55081800 4.56592271
6.84645834 0.75616544 4.58424665
11.00230296 7.95658528 4.57781880
4.07240908 0.75774902 4.57906254
13.77344391 7.96130280 4.57592110
9.62046518 5.55281675 4.56293874
8.23876255 3.15136277 4.56823935
6.84361071 5.55492438 4.55530609
11.00362803 3.14748663 4.57726681
8.23088989 7.96963684 4.56002856
1.29924605 0.75420049 4.58362551
5.45886537 7.94884413 4.59106263
9.61796987 0.75227816 4.58861090
6.84616658 3.93541299 6.83585856
5.45611451 1.54330304 6.88097260
4.05316349 3.93561760 6.83579610
8.23062748 1.54797553 6.88658146
5.45228591 6.34499179 6.85335451
15.15294841 8.75366142 6.88957270
13.75195612 6.35783241 6.84034745
12.38339039 8.75529023 6.88316693
2.67943145 1.54397697 6.88059434
12.37766286 3.94911410 6.87361914
10.99798747 1.54895325 6.88748470
9.61986489 3.94755106 6.87482656
9.61566986 8.75604596 6.87611010
8.24394061 6.36706044 6.82652518
6.84578822 8.75517472 6.88121257
11.00027983 6.35295060 6.87377428
8.28701470 3.72327636 9.68678833
8.29316759 5.43761521 8.80154245
5.54275994 4.89327291 9.60273215
4.69337599 6.19348425 9.59515005
7.66586255 5.03674761 9.51031991
4.73185693 5.29502654 9.22267169
8.50432176 3.28283171 10.70325234
6.40281761 4.39377334 11.55549410
7.81280982 4.56931055 11.32667846
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4615 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227018E+04 (-0.2538470E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14386.483844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006160 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847433
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -404239.98475289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88255328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00146782
eigenvalues EBANDS = 2476.22809169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.01760430 eV
energy without entropy = 4227.01907212 energy(sigma->0) = 4227.01809357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4329181E+04 (-0.3925900E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14386.483844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006160 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847433
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -404239.98475289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88255328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00243021
eigenvalues EBANDS = -1852.95704602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.16363538 eV
energy without entropy = -102.16606560 energy(sigma->0) = -102.16444545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3235424E+03 (-0.3028240E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14386.483844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006160 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847433
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -404239.98475289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88255328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00700762
eigenvalues EBANDS = -2176.50398044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.70599240 eV
energy without entropy = -425.71300002 energy(sigma->0) = -425.70832827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.8548736E+01 (-0.8443206E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14386.483844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006160 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847433
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -404239.98475289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88255328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00970025
eigenvalues EBANDS = -2185.05540916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.25472848 eV
energy without entropy = -434.26442873 energy(sigma->0) = -434.25796190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.2884305E+00 (-0.2876271E+00)
number of electron 674.0000010 magnetization 69.7866302
augmentation part 188.6574224 magnetization 54.5960342
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14386.483844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99043E+01 rms(broyden)= 0.99039E+01
rms(prec ) = 0.99732E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847433
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -404239.98475289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88255328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00989832
eigenvalues EBANDS = -2185.34403773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54315899 eV
energy without entropy = -434.55305730 energy(sigma->0) = -434.54645843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.5673888E+02 (-0.1145301E+02)
number of electron 674.0000010 magnetization 66.5866544
augmentation part 198.5287774 magnetization 48.0160390
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.157150 electrons x Angstroem
Tr[quadrupol] -14377.360271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000722 eV
added-field ion interaction 1.348000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68130E+01 rms(broyden)= 0.68128E+01
rms(prec ) = 0.70397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99959236
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403510.75784336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.00924035
PAW double counting = 52026.73838353 -50317.96536256
entropy T*S EENTRO = 0.00166082
eigenvalues EBANDS = -2777.21273182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.80427869 eV
energy without entropy = -377.80593950 energy(sigma->0) = -377.80483229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) :-0.1597967E+03 (-0.1905923E+02)
number of electron 674.0000010 magnetization 63.8978761
augmentation part 192.9709187 magnetization 51.1354138
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.675014 electrons x Angstroem
Tr[quadrupol] -14397.814824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.209339 eV
added-field ion interaction -46.889291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96699E+01 rms(broyden)= 0.96696E+01
rms(prec ) = 0.11404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8494
1.3769 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.55368457
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -404289.78548155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.47006067
PAW double counting = 56959.89879216 -55295.53267483
entropy T*S EENTRO = 0.00005607
eigenvalues EBANDS = -2051.58814837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -537.60092929 eV
energy without entropy = -537.60098536 energy(sigma->0) = -537.60094798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.6439337E+02 (-0.9116214E+01)
number of electron 674.0000010 magnetization 62.4712877
augmentation part 198.8213569 magnetization 48.6907097
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.655578 electrons x Angstroem
Tr[quadrupol] -14393.590877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.206308 eV
added-field ion interaction 78.241456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75677E+01 rms(broyden)= 0.75670E+01
rms(prec ) = 0.95504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7653
1.6163 0.4602 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.68746271
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403816.70525465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11301439
PAW double counting = 59908.82499871 -58277.88038925
entropy T*S EENTRO = -0.00255022
eigenvalues EBANDS = -2555.62762220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -473.20755850 eV
energy without entropy = -473.20500828 energy(sigma->0) = -473.20670843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.4731344E+02 (-0.4210116E+01)
number of electron 674.0000010 magnetization 60.2971585
augmentation part 201.0056616 magnetization 50.4359921
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.837914 electrons x Angstroem
Tr[quadrupol] -14381.165300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.098821 eV
added-field ion interaction -59.634202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58814E+01 rms(broyden)= 0.58808E+01
rms(prec ) = 0.81797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7835
1.9629 0.7291 0.3107 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.91929180
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403600.20692676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52349856
PAW double counting = 60916.30538208 -59296.25008556
entropy T*S EENTRO = 0.01028030
eigenvalues EBANDS = -2576.57833681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.89411438 eV
energy without entropy = -425.90439468 energy(sigma->0) = -425.89754115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10483
total energy-change (2. order) : 0.2170252E+02 (-0.4666136E+01)
number of electron 674.0000010 magnetization 58.0054081
augmentation part 200.6806741 magnetization 41.0125818
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.154950 electrons x Angstroem
Tr[quadrupol] -14395.514122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039023 eV
added-field ion interaction 37.474300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48308E+01 rms(broyden)= 0.48305E+01
rms(prec ) = 0.59212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7537
2.2238 0.8114 0.3600 0.2632 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.08759140
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403860.27106987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.65130230
PAW double counting = 61737.18457955 -60122.84520942
entropy T*S EENTRO = 0.00924322
eigenvalues EBANDS = -2386.39081717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.19159799 eV
energy without entropy = -404.20084122 energy(sigma->0) = -404.19467907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9614
total energy-change (2. order) : 0.2422594E+02 (-0.8160330E+00)
number of electron 674.0000010 magnetization 57.0614436
augmentation part 200.7123146 magnetization 42.1681873
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.134575 electrons x Angstroem
Tr[quadrupol] -14394.832197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction 1.957392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31580E+01 rms(broyden)= 0.31579E+01
rms(prec ) = 0.36491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7063
1.9442 0.8094 0.8094 0.2805 0.2805 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60917689
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403924.79116582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.68737710
PAW double counting = 62354.72442191 -60744.24029034
entropy T*S EENTRO = 0.01130271
eigenvalues EBANDS = -2260.34926477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.96566032 eV
energy without entropy = -379.97696302 energy(sigma->0) = -379.96942789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.4792059E+01 (-0.5823504E+00)
number of electron 674.0000010 magnetization 55.9615339
augmentation part 200.9673410 magnetization 40.5996917
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.197596 electrons x Angstroem
Tr[quadrupol] -14392.082766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001142 eV
added-field ion interaction -0.663263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24523E+01 rms(broyden)= 0.24522E+01
rms(prec ) = 0.30281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
1.8397 0.9059 0.9059 0.3736 0.2684 0.2684 0.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98790962
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403863.62808029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.35327424
PAW double counting = 61747.11319845 -60128.05619545
entropy T*S EENTRO = -0.00423046
eigenvalues EBANDS = -2324.32225926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.17360115 eV
energy without entropy = -375.16937069 energy(sigma->0) = -375.17219100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) : 0.1450879E+01 (-0.3087150E+00)
number of electron 674.0000010 magnetization 54.7014330
augmentation part 200.8203522 magnetization 38.5635584
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.020499 electrons x Angstroem
Tr[quadrupol] -14390.690911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.114674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14827E+01 rms(broyden)= 0.14826E+01
rms(prec ) = 0.16253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
1.9234 0.9209 0.9209 0.5867 0.2721 0.2721 0.1132 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76697660
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403842.91669466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.53428601
PAW double counting = 61634.93776312 -60013.42052954
entropy T*S EENTRO = -0.00190203
eigenvalues EBANDS = -2345.00540382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.72272231 eV
energy without entropy = -373.72082028 energy(sigma->0) = -373.72208830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) :-0.2118278E+01 (-0.1383864E+00)
number of electron 674.0000010 magnetization 53.4421368
augmentation part 200.8019252 magnetization 37.4106361
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.266323 electrons x Angstroem
Tr[quadrupol] -14390.563925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002075 eV
added-field ion interaction -1.489858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12289E+01 rms(broyden)= 0.12288E+01
rms(prec ) = 0.13405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
1.9549 0.9231 0.9231 0.5389 0.3020 0.3020 0.1133 0.2367 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.16038174
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403843.90825174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.20746858
PAW double counting = 61775.44870828 -60154.98218557
entropy T*S EENTRO = -0.01685946
eigenvalues EBANDS = -2341.13304423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84100040 eV
energy without entropy = -375.82414093 energy(sigma->0) = -375.83538058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.4496451E+01 (-0.9277905E-01)
number of electron 674.0000010 magnetization 51.0087351
augmentation part 200.7650950 magnetization 34.7786799
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.322111 electrons x Angstroem
Tr[quadrupol] -14390.948931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003035 eV
added-field ion interaction -1.801943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11569E+01 rms(broyden)= 0.11568E+01
rms(prec ) = 0.13138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
2.0041 0.9904 0.9904 0.6482 0.6482 0.4725 0.2738 0.2738 0.1132 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84733604
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403855.96691659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.01781142
PAW double counting = 61837.17662059 -60217.11875242
entropy T*S EENTRO = -0.00301052
eigenvalues EBANDS = -2329.67332197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.33745145 eV
energy without entropy = -380.33444093 energy(sigma->0) = -380.33644794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11541
total energy-change (2. order) :-0.5897993E+01 (-0.2509989E+00)
number of electron 674.0000010 magnetization 47.7750494
augmentation part 200.5435192 magnetization 32.2569184
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.184334 electrons x Angstroem
Tr[quadrupol] -14391.931195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000994 eV
added-field ion interaction -0.481215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11038E+01 rms(broyden)= 0.11038E+01
rms(prec ) = 0.11659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7362
2.1815 1.3749 1.3749 0.9412 0.5610 0.5610 0.1132 0.2775 0.2775 0.2295
0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17010522
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403889.68707647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.35366538
PAW double counting = 61877.51930735 -60257.48398870
entropy T*S EENTRO = -0.00076893
eigenvalues EBANDS = -2299.48947031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.23544447 eV
energy without entropy = -386.23467554 energy(sigma->0) = -386.23518816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.5437784E+01 (-0.2005686E+00)
number of electron 674.0000010 magnetization 46.1176951
augmentation part 200.3381762 magnetization 31.2390216
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.074920 electrons x Angstroem
Tr[quadrupol] -14392.604096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction -0.642651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96055E+00 rms(broyden)= 0.96052E+00
rms(prec ) = 0.10247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
2.2404 1.4267 1.4267 1.0088 0.5030 0.5030 0.4802 0.1132 0.2744 0.2744
0.2384 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00949972
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403921.57298266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.07495945
PAW double counting = 61894.55993209 -60274.33160357
entropy T*S EENTRO = -0.00378606
eigenvalues EBANDS = -2269.79202927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.67322830 eV
energy without entropy = -391.66944224 energy(sigma->0) = -391.67196628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) :-0.1242305E+01 (-0.4640827E-01)
number of electron 674.0000010 magnetization 43.8118528
augmentation part 200.2750513 magnetization 29.2327575
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.123292 electrons x Angstroem
Tr[quadrupol] -14392.484344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction -1.425427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82165E+00 rms(broyden)= 0.82164E+00
rms(prec ) = 0.86731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
2.1897 1.5360 1.2100 1.2100 0.6441 0.6441 0.5617 0.1132 0.2750 0.2750
0.3054 0.2237 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22644261
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403923.59581591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.61976543
PAW double counting = 61832.39047237 -60211.33330112
entropy T*S EENTRO = -0.00136369
eigenvalues EBANDS = -2268.60451490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.91553320 eV
energy without entropy = -392.91416951 energy(sigma->0) = -392.91507864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11175
total energy-change (2. order) :-0.2953637E+01 (-0.7751714E-01)
number of electron 674.0000010 magnetization 42.1480064
augmentation part 200.2220996 magnetization 28.2970459
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.167271 electrons x Angstroem
Tr[quadrupol] -14392.294952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000819 eV
added-field ion interaction -1.933881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70188E+00 rms(broyden)= 0.70187E+00
rms(prec ) = 0.77274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
2.1102 2.1102 1.0430 1.0430 0.7393 0.7393 0.4832 0.4399 0.1132 0.2775
0.2775 0.2449 0.2025 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.71761483
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403921.13285434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.90567380
PAW double counting = 61694.17656559 -60071.36218249
entropy T*S EENTRO = -0.00029387
eigenvalues EBANDS = -2273.55647562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86917011 eV
energy without entropy = -395.86887624 energy(sigma->0) = -395.86907215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10851
total energy-change (2. order) :-0.2200591E+01 (-0.3719112E-01)
number of electron 674.0000010 magnetization 41.6979052
augmentation part 200.1907731 magnetization 28.4276588
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.180127 electrons x Angstroem
Tr[quadrupol] -14392.161854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000949 eV
added-field ion interaction -6.381942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62197E+00 rms(broyden)= 0.62196E+00
rms(prec ) = 0.67687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6863
2.1179 2.1179 1.0330 1.0330 0.7697 0.7697 0.4529 0.4529 0.1132 0.2812
0.2812 0.2375 0.2375 0.2075 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.26942313
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403921.70768604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.31259982
PAW double counting = 61621.36276177 -59997.58747664
entropy T*S EENTRO = -0.00970758
eigenvalues EBANDS = -2270.09245805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.06976160 eV
energy without entropy = -398.06005402 energy(sigma->0) = -398.06652574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) :-0.6274795E+00 (-0.5332555E-02)
number of electron 674.0000010 magnetization 39.2172567
augmentation part 200.1809228 magnetization 26.1491490
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.187194 electrons x Angstroem
Tr[quadrupol] -14392.112427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001025 eV
added-field ion interaction -9.424905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60403E+00 rms(broyden)= 0.60402E+00
rms(prec ) = 0.65219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7417
2.2270 2.2270 1.0742 1.0742 0.9749 0.9749 0.5498 0.5498 0.5570 0.1132
0.3333 0.2758 0.2758 0.2438 0.2024 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.22638443
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403922.32226177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.77249404
PAW double counting = 61616.07888607 -59992.22326526
entropy T*S EENTRO = -0.01306073
eigenvalues EBANDS = -2266.59919993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.69724114 eV
energy without entropy = -398.68418041 energy(sigma->0) = -398.69288756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12303
total energy-change (2. order) :-0.1964458E+01 (-0.4687670E-01)
number of electron 674.0000010 magnetization 34.6788897
augmentation part 200.1655788 magnetization 22.6971497
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.172267 electrons x Angstroem
Tr[quadrupol] -14392.450982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000868 eV
added-field ion interaction -9.701335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57075E+00 rms(broyden)= 0.57074E+00
rms(prec ) = 0.59977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8003
3.0984 2.1082 1.3756 1.3756 0.9038 0.9038 0.6602 0.5945 0.5945 0.3903
0.1132 0.2765 0.2765 0.2763 0.2419 0.2018 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.95011109
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403926.99961333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.29584712
PAW double counting = 61609.32080700 -59985.42762361
entropy T*S EENTRO = -0.02174205
eigenvalues EBANDS = -2262.16226717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.66169897 eV
energy without entropy = -400.63995691 energy(sigma->0) = -400.65445162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13835
total energy-change (2. order) :-0.3316955E+01 (-0.1254253E+00)
number of electron 674.0000010 magnetization 29.2797607
augmentation part 200.1239783 magnetization 19.0334899
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.164495 electrons x Angstroem
Tr[quadrupol] -14392.932716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000792 eV
added-field ion interaction -8.282056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53025E+00 rms(broyden)= 0.53023E+00
rms(prec ) = 0.56364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8673
4.4234 2.1033 1.4794 1.4794 0.8725 0.8725 0.7352 0.6316 0.6316 0.4813
0.1132 0.2760 0.2760 0.3186 0.2670 0.2366 0.2026 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.36946662
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403930.71161001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.77197914
PAW double counting = 61569.56464412 -59945.45706366
entropy T*S EENTRO = -0.01556109
eigenvalues EBANDS = -2260.88329110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.97865397 eV
energy without entropy = -403.96309288 energy(sigma->0) = -403.97346694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14247
total energy-change (2. order) :-0.3793952E+01 (-0.1504695E+00)
number of electron 674.0000010 magnetization 24.5351400
augmentation part 199.9991286 magnetization 16.2483817
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.194109 electrons x Angstroem
Tr[quadrupol] -14393.227491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001102 eV
added-field ion interaction -9.193906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57006E+00 rms(broyden)= 0.57005E+00
rms(prec ) = 0.63160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
6.2440 2.0797 1.5628 1.5628 0.9071 0.9071 0.6394 0.6394 0.6906 0.4796
0.4796 0.1132 0.2764 0.2764 0.3123 0.2458 0.2168 0.2020 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.45730625
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403927.80879836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.77038252
PAW double counting = 61496.30602271 -59871.82328421
entropy T*S EENTRO = -0.02064986
eigenvalues EBANDS = -2264.03636733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.77260629 eV
energy without entropy = -407.75195643 energy(sigma->0) = -407.76572301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13692
total energy-change (2. order) :-0.2258916E+01 (-0.8965530E-01)
number of electron 674.0000010 magnetization 22.2246021
augmentation part 199.9565788 magnetization 15.9906987
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.212463 electrons x Angstroem
Tr[quadrupol] -14393.478348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001321 eV
added-field ion interaction -8.161541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57201E+00 rms(broyden)= 0.57200E+00
rms(prec ) = 0.62615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
6.9114 2.0624 1.5972 1.5972 0.9482 0.9482 0.6421 0.6421 0.6309 0.5037
0.5037 0.1132 0.2766 0.2766 0.3227 0.2496 0.2233 0.2020 0.2077 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48945304
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403918.65526060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77226651
PAW double counting = 61444.40188497 -59819.96765075
entropy T*S EENTRO = -0.02788233
eigenvalues EBANDS = -2274.42711544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03152259 eV
energy without entropy = -410.00364027 energy(sigma->0) = -410.02222849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.1011817E+01 (-0.1777169E-01)
number of electron 674.0000010 magnetization 23.1819473
augmentation part 199.9514239 magnetization 18.1446642
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.224599 electrons x Angstroem
Tr[quadrupol] -14393.533230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001476 eV
added-field ion interaction -7.957593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56937E+00 rms(broyden)= 0.56936E+00
rms(prec ) = 0.61633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
6.8071 2.0827 1.5487 1.5487 0.8994 0.8994 0.4587 0.6325 0.6325 0.6861
0.5726 0.5726 0.1132 0.2763 0.2763 0.3233 0.2557 0.2349 0.2114 0.2022
0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.69324579
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403911.29823817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.74149068
PAW double counting = 61429.92365524 -59805.75235393
entropy T*S EENTRO = -0.02689519
eigenvalues EBANDS = -2281.70702645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04334004 eV
energy without entropy = -411.01644485 energy(sigma->0) = -411.03437498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) :-0.3874231E-01 (-0.2855899E-02)
number of electron 674.0000010 magnetization 25.8792820
augmentation part 199.9581472 magnetization 20.2139424
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.214051 electrons x Angstroem
Tr[quadrupol] -14393.549400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001340 eV
added-field ion interaction -7.583891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53838E+00 rms(broyden)= 0.53838E+00
rms(prec ) = 0.57997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
6.7121 1.6579 2.0768 1.5010 1.5010 0.8689 0.8689 0.6348 0.6348 0.7319
0.6456 0.6456 0.1132 0.3604 0.2762 0.2762 0.3131 0.2542 0.2383 0.2024
0.2116 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06708280
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403915.32395630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.74009024
PAW double counting = 61430.22559416 -59805.84693719
entropy T*S EENTRO = -0.02893899
eigenvalues EBANDS = -2278.29779907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08208235 eV
energy without entropy = -411.05314336 energy(sigma->0) = -411.07243602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11631
total energy-change (2. order) : 0.4184257E+00 (-0.1060111E-01)
number of electron 674.0000010 magnetization 27.7574092
augmentation part 199.9586510 magnetization 20.4738823
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.196877 electrons x Angstroem
Tr[quadrupol] -14393.579084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001134 eV
added-field ion interaction -7.562817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50556E+00 rms(broyden)= 0.50555E+00
rms(prec ) = 0.54054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
6.6318 2.7547 2.0755 1.4821 1.4821 0.8747 0.8747 0.6520 0.6520 0.6983
0.6983 0.6772 0.4113 0.1132 0.3289 0.2762 0.2762 0.2745 0.2511 0.2321
0.2024 0.2109 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.08836419
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403923.76101952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32583985
PAW double counting = 61447.60193200 -59823.07649966
entropy T*S EENTRO = -0.02054519
eigenvalues EBANDS = -2270.20451033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.66365666 eV
energy without entropy = -410.64311146 energy(sigma->0) = -410.65680826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) : 0.6497168E-01 (-0.3861726E-02)
number of electron 674.0000010 magnetization 31.7956379
augmentation part 199.9575095 magnetization 23.6151653
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.194072 electrons x Angstroem
Tr[quadrupol] -14393.585183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001102 eV
added-field ion interaction -8.034110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49848E+00 rms(broyden)= 0.49848E+00
rms(prec ) = 0.53077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
6.4189 4.5717 2.0854 1.4546 1.4546 0.9269 0.9269 0.7093 0.7093 0.6970
0.6970 0.6212 0.4943 0.1132 0.3634 0.2763 0.2763 0.3056 0.2532 0.2356
0.2114 0.2023 0.1803 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61710297
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403927.25148549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52534428
PAW double counting = 61465.15113271 -59840.72107535
entropy T*S EENTRO = -0.01216364
eigenvalues EBANDS = -2266.29032246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59868497 eV
energy without entropy = -410.58652133 energy(sigma->0) = -410.59463042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11513
total energy-change (2. order) : 0.2397154E+00 (-0.8474245E-02)
number of electron 674.0000010 magnetization 27.0941494
augmentation part 199.9444091 magnetization 17.6094266
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.186772 electrons x Angstroem
Tr[quadrupol] -14393.669266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001021 eV
added-field ion interaction -7.731902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57864E+00 rms(broyden)= 0.57863E+00
rms(prec ) = 0.59800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9434
7.0477 1.8237 2.0700 1.4669 1.4669 1.1606 0.9257 0.9257 0.8163 0.8163
0.6552 0.6552 0.6127 0.5381 0.1132 0.3600 0.2762 0.2762 0.3061 0.2535
0.2367 0.2115 0.2024 0.1803 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91939235
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403933.15945549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07149385
PAW double counting = 61504.55308774 -59880.43272116
entropy T*S EENTRO = -0.00967880
eigenvalues EBANDS = -2260.68387003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35896956 eV
energy without entropy = -410.34929075 energy(sigma->0) = -410.35574329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11854
total energy-change (2. order) :-0.6927617E+00 (-0.1182788E-01)
number of electron 674.0000010 magnetization 16.7791543
augmentation part 199.9519194 magnetization 8.7709104
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.185918 electrons x Angstroem
Tr[quadrupol] -14393.467061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001011 eV
added-field ion interaction -8.251250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50706E+00 rms(broyden)= 0.50706E+00
rms(prec ) = 0.53254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
9.6649 2.0664 2.0664 2.0565 1.4953 1.4953 1.0743 1.0743 0.8497 0.8497
0.6475 0.6475 0.5877 0.5877 0.1132 0.3885 0.2762 0.2762 0.3200 0.2888
0.2526 0.2370 0.2114 0.2024 0.1797 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.40005387
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403920.02240881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14746759
PAW double counting = 61459.43851782 -59835.19386294
entropy T*S EENTRO = -0.01196999
eigenvalues EBANDS = -2273.19231080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05173126 eV
energy without entropy = -411.03976127 energy(sigma->0) = -411.04774127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15051
total energy-change (2. order) :-0.7551417E+00 (-0.8622021E-01)
number of electron 674.0000010 magnetization 7.9793242
augmentation part 199.9717322 magnetization 4.8060914
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.157358 electrons x Angstroem
Tr[quadrupol] -14392.955383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000724 eV
added-field ion interaction -5.105754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58518E+00 rms(broyden)= 0.58514E+00
rms(prec ) = 0.59191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
14.7264 2.2170 2.2170 2.1141 1.5050 1.5050 1.1487 1.1487 0.8082 0.8082
0.6563 0.6563 0.5961 0.5961 0.4888 0.1132 0.2762 0.2762 0.3459 0.3100
0.2720 0.2544 0.2359 0.2113 0.2024 0.1796 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.54583647
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403873.18271488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01651371
PAW double counting = 61377.29640142 -59753.69801244
entropy T*S EENTRO = -0.01491400
eigenvalues EBANDS = -2322.15276524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80687296 eV
energy without entropy = -411.79195896 energy(sigma->0) = -411.80190163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14221
total energy-change (2. order) :-0.1026379E+01 (-0.3252550E-01)
number of electron 674.0000010 magnetization 5.3482259
augmentation part 200.0203455 magnetization 4.1907022
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.133935 electrons x Angstroem
Tr[quadrupol] -14392.309613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction -2.747304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37278E+00 rms(broyden)= 0.37276E+00
rms(prec ) = 0.38201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
15.8380 2.2047 2.2047 2.1219 1.5131 1.5131 1.1552 1.1552 0.7343 0.7343
0.6834 0.6834 0.6029 0.6029 0.5062 0.1132 0.2762 0.2762 0.3178 0.3093
0.3093 0.2596 0.2294 0.2294 0.2120 0.2024 0.1841 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90448630
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403836.39203666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76239977
PAW double counting = 61307.18857237 -59683.84813789
entropy T*S EENTRO = 0.01706224
eigenvalues EBANDS = -2360.84838039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83325227 eV
energy without entropy = -412.85031450 energy(sigma->0) = -412.83893968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.6630784E+00 (-0.3851619E-02)
number of electron 674.0000010 magnetization 5.7438823
augmentation part 200.0436634 magnetization 4.9430005
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.133220 electrons x Angstroem
Tr[quadrupol] -14392.006317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000519 eV
added-field ion interaction -3.130108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28822E+00 rms(broyden)= 0.28822E+00
rms(prec ) = 0.29900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
15.7120 2.2157 2.2157 2.0931 1.5285 1.5285 1.1622 1.1622 0.6943 0.6943
0.6979 0.6979 0.5849 0.5849 0.4672 0.4059 0.4059 0.1132 0.2762 0.2762
0.3299 0.3029 0.2561 0.2561 0.2354 0.2114 0.2024 0.1796 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52168759
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403822.74554005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01357163
PAW double counting = 61296.79252398 -59673.56636783
entropy T*S EENTRO = 0.00633718
eigenvalues EBANDS = -2373.90132520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49633070 eV
energy without entropy = -413.50266788 energy(sigma->0) = -413.49844309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) :-0.5536615E-01 (-0.8380722E-03)
number of electron 674.0000010 magnetization 6.6529380
augmentation part 200.0505330 magnetization 5.8181257
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.134309 electrons x Angstroem
Tr[quadrupol] -14391.930508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction -3.155702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26973E+00 rms(broyden)= 0.26973E+00
rms(prec ) = 0.27998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
16.5702 2.3736 2.3736 1.9012 1.6161 1.6161 1.1960 1.1960 0.8963 0.8963
0.7008 0.7008 0.6369 0.6369 0.6172 0.6172 0.4544 0.1132 0.3480 0.2762
0.2762 0.3089 0.2713 0.2534 0.2363 0.2114 0.2024 0.1795 0.1841 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49608506
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403819.89942569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91822688
PAW double counting = 61318.66488819 -59695.64680430
entropy T*S EENTRO = 0.00754210
eigenvalues EBANDS = -2376.47499109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55169685 eV
energy without entropy = -413.55923895 energy(sigma->0) = -413.55421088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.2833410E+00 (-0.2602860E-02)
number of electron 674.0000010 magnetization 3.3981354
augmentation part 200.0833711 magnetization 2.5046838
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.123924 electrons x Angstroem
Tr[quadrupol] -14391.678037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -1.802478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25099E+00 rms(broyden)= 0.25099E+00
rms(prec ) = 0.25766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
19.9293 2.1986 2.1986 1.9675 1.9675 1.5313 1.3119 1.3119 0.9603 0.9603
0.6518 0.6518 0.6864 0.6864 0.6232 0.6232 0.5376 0.1132 0.3666 0.2762
0.2762 0.3317 0.3056 0.2585 0.2491 0.2367 0.2115 0.2024 0.1846 0.1797
0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84938718
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403806.78472565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45643954
PAW double counting = 61390.11513900 -59767.93634362
entropy T*S EENTRO = 0.01112901
eigenvalues EBANDS = -2389.92884534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83503788 eV
energy without entropy = -413.84616689 energy(sigma->0) = -413.83874755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12330
total energy-change (2. order) :-0.5170513E+00 (-0.4959789E-02)
number of electron 674.0000010 magnetization 1.2872511
augmentation part 200.1505695 magnetization 0.9386327
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.098309 electrons x Angstroem
Tr[quadrupol] -14390.974993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -0.843270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12121E+00 rms(broyden)= 0.12120E+00
rms(prec ) = 0.12621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
21.4587 2.2248 2.2248 1.9692 1.9692 1.4215 1.4215 1.4701 1.0430 1.0430
0.7536 0.7536 0.6501 0.6501 0.6333 0.6333 0.6410 0.4325 0.1132 0.3629
0.2762 0.2762 0.3111 0.2986 0.2524 0.2524 0.2362 0.2114 0.2024 0.1847
0.1797 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80876166
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403775.95719806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67119848
PAW double counting = 61408.71057886 -59787.27232647
entropy T*S EENTRO = -0.00057598
eigenvalues EBANDS = -2420.69530972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35208923 eV
energy without entropy = -414.35151325 energy(sigma->0) = -414.35189723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11705
total energy-change (2. order) :-0.6135045E+00 (-0.2988829E-02)
number of electron 674.0000010 magnetization 1.1921260
augmentation part 200.1858949 magnetization 1.2519247
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.052183 electrons x Angstroem
Tr[quadrupol] -14390.162496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -2.160254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10168E+00 rms(broyden)= 0.10167E+00
rms(prec ) = 0.10964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
21.6004 2.3570 2.3570 1.9269 1.9269 1.4534 1.4534 1.4351 1.0973 1.0973
0.8002 0.8002 0.6441 0.6441 0.6924 0.6228 0.6228 0.4083 0.4083 0.1132
0.3666 0.2762 0.2762 0.3163 0.2900 0.2556 0.2476 0.2364 0.2114 0.2024
0.1847 0.1797 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49198099
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403751.46441612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93317677
PAW double counting = 61405.06316723 -59783.84089905
entropy T*S EENTRO = -0.00177666
eigenvalues EBANDS = -2443.52960885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96559370 eV
energy without entropy = -414.96381704 energy(sigma->0) = -414.96500148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.4418225E+00 (-0.1979272E-02)
number of electron 674.0000010 magnetization 1.3880928
augmentation part 200.1923707 magnetization 1.4571268
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.025798 electrons x Angstroem
Tr[quadrupol] -14389.678106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.452803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89979E-01 rms(broyden)= 0.89976E-01
rms(prec ) = 0.10209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
21.8083 2.4763 2.4763 1.8615 1.8615 1.5024 1.5024 1.2852 1.1655 1.1655
0.8596 0.8596 0.7253 0.6437 0.6437 0.6424 0.6424 0.5094 0.5094 0.1132
0.3656 0.2762 0.2762 0.3195 0.2999 0.2623 0.2505 0.2413 0.2356 0.2114
0.2024 0.1847 0.1796 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19949201
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403736.50919842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45608986
PAW double counting = 61414.52812112 -59793.36532610
entropy T*S EENTRO = -0.00229548
eigenvalues EBANDS = -2459.09708123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40741625 eV
energy without entropy = -415.40512077 energy(sigma->0) = -415.40665109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) :-0.1281835E+00 (-0.1258205E-02)
number of electron 674.0000010 magnetization 1.1907686
augmentation part 200.1912554 magnetization 1.2039327
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.017859 electrons x Angstroem
Tr[quadrupol] -14389.321780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.112339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88672E-01 rms(broyden)= 0.88671E-01
rms(prec ) = 0.98234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
22.2630 2.5423 2.5423 1.8441 1.8441 1.4966 1.4966 1.4117 1.4117 0.9258
0.9258 0.7845 0.7845 0.7046 0.7046 0.6509 0.6509 0.5869 0.5126 0.1132
0.2762 0.2762 0.3535 0.3535 0.3113 0.2878 0.2535 0.2494 0.2363 0.2114
0.2024 0.1847 0.1796 0.1709 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53996658
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403726.73003642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32315228
PAW double counting = 61420.05480660 -59798.87002620
entropy T*S EENTRO = -0.00225401
eigenvalues EBANDS = -2469.23399055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53559973 eV
energy without entropy = -415.53334571 energy(sigma->0) = -415.53484839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11468
total energy-change (2. order) :-0.1315507E-01 (-0.1540924E-02)
number of electron 674.0000010 magnetization 0.6981760
augmentation part 200.1907295 magnetization 0.7137417
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.016887 electrons x Angstroem
Tr[quadrupol] -14388.829833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.051770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63796E-01 rms(broyden)= 0.63795E-01
rms(prec ) = 0.66130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
22.6802 2.4664 2.4664 1.8732 1.8732 1.7299 1.7299 1.3527 1.3527 0.9803
0.9803 0.7429 0.7429 0.7704 0.7704 0.6470 0.6470 0.5727 0.5727 0.4682
0.1132 0.3755 0.2762 0.2762 0.3270 0.3062 0.2820 0.2543 0.2482 0.2363
0.2114 0.2024 0.1847 0.1797 0.1715 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60053668
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403712.60264703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29931988
PAW double counting = 61417.20074036 -59795.90556777
entropy T*S EENTRO = -0.00202606
eigenvalues EBANDS = -2483.52189285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54875479 eV
energy without entropy = -415.54672874 energy(sigma->0) = -415.54807944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.9379324E-01 (-0.7783356E-03)
number of electron 674.0000010 magnetization 0.5515856
augmentation part 200.1929131 magnetization 0.6352974
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.016294 electrons x Angstroem
Tr[quadrupol] -14388.503188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.966217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61216E-01 rms(broyden)= 0.61215E-01
rms(prec ) = 0.63985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
22.8613 2.7187 2.6702 2.6702 1.9047 1.9047 1.3889 1.3889 1.2453 1.0627
1.0627 0.8376 0.8376 0.6431 0.6431 0.7096 0.7096 0.6410 0.6410 0.5013
0.1132 0.3730 0.3730 0.2762 0.2762 0.3160 0.3027 0.2785 0.2533 0.2479
0.2363 0.2114 0.2024 0.1847 0.1796 0.1715 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68608998
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403702.27156335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19345276
PAW double counting = 61407.04636821 -59785.62574824
entropy T*S EENTRO = -0.00148699
eigenvalues EBANDS = -2494.05244240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64254804 eV
energy without entropy = -415.64106104 energy(sigma->0) = -415.64205237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12012
total energy-change (2. order) :-0.9519405E-01 (-0.1603263E-02)
number of electron 674.0000010 magnetization 0.6249879
augmentation part 200.1891599 magnetization 0.6869238
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.018267 electrons x Angstroem
Tr[quadrupol] -14388.022015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.083200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58626E-01 rms(broyden)= 0.58625E-01
rms(prec ) = 0.64079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
22.8944 3.7361 2.4485 2.4485 1.9040 1.9040 1.4561 1.4561 1.4450 1.1182
1.1182 0.8732 0.8732 0.6482 0.6482 0.6827 0.6827 0.6843 0.5971 0.5971
0.4489 0.1132 0.3815 0.2762 0.2762 0.3386 0.3114 0.2946 0.2680 0.2527
0.2478 0.2363 0.2114 0.2024 0.1847 0.1796 0.1715 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56910451
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403688.33292531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10620569
PAW double counting = 61395.64046915 -59773.99469293
entropy T*S EENTRO = -0.00083709
eigenvalues EBANDS = -2508.10784811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73774209 eV
energy without entropy = -415.73690500 energy(sigma->0) = -415.73746306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12037
total energy-change (2. order) :-0.8761129E-01 (-0.1324003E-02)
number of electron 674.0000010 magnetization 0.4867836
augmentation part 200.1857285 magnetization 0.4882421
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.030360 electrons x Angstroem
Tr[quadrupol] -14387.536446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.709752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44167E-01 rms(broyden)= 0.44166E-01
rms(prec ) = 0.48737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
23.0071 5.0662 2.2497 2.2497 1.8613 1.8613 1.9579 1.4024 1.4024 1.1496
1.1496 0.9255 0.9255 0.7590 0.7590 0.7521 0.6488 0.6488 0.6144 0.6144
0.4780 0.4042 0.1132 0.3664 0.2762 0.2762 0.3247 0.3050 0.2858 0.2363
0.2558 0.2538 0.2470 0.2114 0.2024 0.1847 0.1796 0.1715 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94253581
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403674.99378808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00543384
PAW double counting = 61397.43652814 -59775.71230023
entropy T*S EENTRO = -0.00063863
eigenvalues EBANDS = -2520.88590624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82535338 eV
energy without entropy = -415.82471475 energy(sigma->0) = -415.82514050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11553
total energy-change (2. order) :-0.1421384E+00 (-0.6765060E-03)
number of electron 674.0000010 magnetization 0.4064395
augmentation part 200.1855168 magnetization 0.3912930
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.044958 electrons x Angstroem
Tr[quadrupol] -14387.197338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -2.263562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36066E-01 rms(broyden)= 0.36065E-01
rms(prec ) = 0.45240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
23.1181 5.6943 2.4674 2.4674 1.8560 1.8560 1.9064 1.3699 1.3699 1.0809
0.9905 0.9905 0.8873 0.8873 0.8107 0.8107 0.6470 0.6470 0.6256 0.6256
0.4589 0.4589 0.1132 0.3642 0.3642 0.2762 0.2762 0.3116 0.3082 0.2813
0.2565 0.2495 0.2495 0.2363 0.2114 0.2024 0.1847 0.1796 0.1715 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38869385
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.57229155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82967656
PAW double counting = 61399.48201539 -59777.74829414
entropy T*S EENTRO = -0.00105937
eigenvalues EBANDS = -2530.72901447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96749173 eV
energy without entropy = -415.96643236 energy(sigma->0) = -415.96713861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.5658145E-01 (-0.2321965E-03)
number of electron 674.0000010 magnetization 0.3821824
augmentation part 200.1836344 magnetization 0.3544314
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.051851 electrons x Angstroem
Tr[quadrupol] -14387.108658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -2.455916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26084E-01 rms(broyden)= 0.26083E-01
rms(prec ) = 0.31638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
23.0910 6.9018 2.5424 2.5424 1.8547 1.8547 1.9074 1.3636 1.3636 1.2006
0.9936 0.9936 0.9413 0.9413 0.8139 0.8139 0.6479 0.6479 0.6680 0.6680
0.5639 0.5639 0.4361 0.1132 0.3795 0.2762 0.2762 0.3423 0.3094 0.3008
0.2805 0.2024 0.2114 0.2363 0.2533 0.2494 0.2460 0.1847 0.1796 0.1715
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19632018
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403661.55405656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75898775
PAW double counting = 61398.54438458 -59776.79188471
entropy T*S EENTRO = -0.00112172
eigenvalues EBANDS = -2533.55948469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02407318 eV
energy without entropy = -416.02295146 energy(sigma->0) = -416.02369927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.4891632E-01 (-0.1792877E-03)
number of electron 674.0000010 magnetization 0.3218027
augmentation part 200.1810358 magnetization 0.2741846
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.061687 electrons x Angstroem
Tr[quadrupol] -14387.049002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -2.737745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21620E-01 rms(broyden)= 0.21619E-01
rms(prec ) = 0.24257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
22.9591 9.3911 2.6981 2.6981 1.8589 1.8589 1.9966 1.3776 1.3776 1.4292
1.4292 1.0109 1.0109 0.8509 0.8509 0.7160 0.7160 0.6480 0.6480 0.7019
0.6035 0.6035 0.4667 0.1132 0.4010 0.3657 0.2762 0.2762 0.3295 0.3060
0.2971 0.2761 0.2024 0.2114 0.2363 0.2539 0.2469 0.2469 0.1847 0.1796
0.1715 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.91445854
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403660.03089362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70256086
PAW double counting = 61402.80118084 -59781.07482787
entropy T*S EENTRO = -0.00139820
eigenvalues EBANDS = -2534.76685204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07298950 eV
energy without entropy = -416.07159129 energy(sigma->0) = -416.07252343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.1182392E+00 (-0.2228496E-03)
number of electron 674.0000010 magnetization 0.1250237
augmentation part 200.1809689 magnetization 0.0691878
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.076305 electrons x Angstroem
Tr[quadrupol] -14386.960447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction -3.158819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18068E-01 rms(broyden)= 0.18067E-01
rms(prec ) = 0.21532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
23.2253 10.4765 2.7437 2.7437 1.8600 1.8600 1.8641 1.8641 1.3836 1.3836
1.2852 1.0237 1.0237 0.8714 0.8714 0.7383 0.7383 0.6476 0.6476 0.7217
0.6210 0.6210 0.5175 0.4638 0.1132 0.3859 0.3617 0.2762 0.2762 0.3258
0.3037 0.2977 0.2757 0.2024 0.2114 0.2363 0.2536 0.2478 0.2462 0.1847
0.1796 0.1715 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49332521
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403658.02204881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58387703
PAW double counting = 61409.03492202 -59787.35692603
entropy T*S EENTRO = -0.00152275
eigenvalues EBANDS = -2536.30563740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19122873 eV
energy without entropy = -416.18970597 energy(sigma->0) = -416.19072114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.4054841E-01 (-0.5004436E-04)
number of electron 674.0000010 magnetization -0.0115580
augmentation part 200.1838042 magnetization -0.0336687
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.082282 electrons x Angstroem
Tr[quadrupol] -14386.960420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -3.406290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78633E-02 rms(broyden)= 0.78627E-02
rms(prec ) = 0.84156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
23.3724 10.8800 2.6504 2.6504 2.1164 2.1164 1.8572 1.8572 1.3799 1.3799
1.0300 1.0300 0.9790 0.8906 0.8906 0.8129 0.8129 0.7531 0.7531 0.6479
0.6479 0.6199 0.6199 0.4809 0.1132 0.3895 0.3691 0.2762 0.2762 0.3419
0.3177 0.3067 0.2939 0.2748 0.2024 0.2114 0.2363 0.2537 0.2477 0.2458
0.1847 0.1796 0.1715 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24582706
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403658.00862671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54494542
PAW double counting = 61406.59323839 -59784.90635112
entropy T*S EENTRO = -0.00149098
eigenvalues EBANDS = -2536.08210120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23177714 eV
energy without entropy = -416.23028616 energy(sigma->0) = -416.23128015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.1223419E-01 (-0.2400652E-04)
number of electron 674.0000010 magnetization -0.0191658
augmentation part 200.1847218 magnetization -0.0139419
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.088836 electrons x Angstroem
Tr[quadrupol] -14386.999813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction -3.412525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78015E-02 rms(broyden)= 0.78011E-02
rms(prec ) = 0.82411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
23.5335 11.0528 2.6385 2.0802 1.5913 1.5913 1.6698 1.6698 1.4144 1.4144
0.9726 0.9726 0.9856 0.7605 0.7605 0.5035 0.5035 0.6033 0.6033 0.5297
0.3882 0.3882 0.3495 0.3495 0.1680 0.1715 0.1926 0.1926 0.1803 0.1839
0.2109 0.3140 0.3040 0.3040 0.2939 0.2757 0.2410 0.2518 0.2518 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23955838
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403658.88210978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54004494
PAW double counting = 61404.35381587 -59782.65510001
entropy T*S EENTRO = -0.00139442
eigenvalues EBANDS = -2535.22160832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24401134 eV
energy without entropy = -416.24261692 energy(sigma->0) = -416.24354653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9303
total energy-change (2. order) :-0.3056566E-02 (-0.7397796E-05)
number of electron 674.0000010 magnetization -0.0016339
augmentation part 200.1850087 magnetization 0.0093461
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.091668 electrons x Angstroem
Tr[quadrupol] -14387.012258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -3.521328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53001E-02 rms(broyden)= 0.52998E-02
rms(prec ) = 0.59411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
23.4282 11.4958 2.6358 2.2998 1.5486 1.5486 1.7864 1.7864 1.4176 1.4176
1.0857 1.0857 1.0745 0.7669 0.7669 0.6599 0.6599 0.5060 0.5060 0.5534
0.5534 0.4217 0.3712 0.3448 0.3448 0.1680 0.1715 0.1802 0.1840 0.1934
0.1934 0.2105 0.3044 0.3044 0.3037 0.2829 0.2745 0.2413 0.2518 0.2518
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.13074074
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403659.47304750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53775301
PAW double counting = 61406.59476963 -59784.93237525
entropy T*S EENTRO = -0.00145478
eigenvalues EBANDS = -2534.48623574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24706790 eV
energy without entropy = -416.24561312 energy(sigma->0) = -416.24658298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9202
total energy-change (2. order) :-0.5776907E-02 (-0.9242540E-05)
number of electron 674.0000010 magnetization 0.0003453
augmentation part 200.1836104 magnetization 0.0061548
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.097585 electrons x Angstroem
Tr[quadrupol] -14387.059649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -3.457462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39992E-02 rms(broyden)= 0.39990E-02
rms(prec ) = 0.48837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
23.4184 11.6926 2.7471 2.2911 1.8878 1.8878 1.5431 1.5431 1.4052 1.4052
1.1485 1.1485 1.1616 0.7801 0.7801 0.6894 0.6894 0.4981 0.4981 0.5608
0.5608 0.4530 0.4076 0.3537 0.3537 0.1680 0.1715 0.1920 0.1920 0.1806
0.1837 0.2103 0.3284 0.3098 0.3098 0.2982 0.2783 0.2742 0.2405 0.2521
0.2521 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.19457428
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403660.91853953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54123545
PAW double counting = 61406.34768896 -59784.69203797
entropy T*S EENTRO = -0.00149038
eigenvalues EBANDS = -2533.10705762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25284481 eV
energy without entropy = -416.25135443 energy(sigma->0) = -416.25234802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8422
total energy-change (2. order) :-0.2642063E-02 (-0.4535179E-05)
number of electron 674.0000010 magnetization -0.0112711
augmentation part 200.1829497 magnetization -0.0077086
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.101541 electrons x Angstroem
Tr[quadrupol] -14387.102837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction -3.294675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24271E-02 rms(broyden)= 0.24268E-02
rms(prec ) = 0.26948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
23.4345 11.7244 2.9064 2.5066 1.5669 1.5669 1.7634 1.7634 1.7764 1.4275
1.4275 1.0750 1.0750 0.7821 0.7821 0.7114 0.7114 0.5112 0.5112 0.5874
0.5585 0.5585 0.4207 0.3721 0.1682 0.1715 0.1778 0.1778 0.1858 0.1948
0.2103 0.3427 0.3427 0.3253 0.2996 0.2996 0.3061 0.2755 0.2693 0.2395
0.2465 0.2525 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35733796
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403662.06017189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54518182
PAW double counting = 61405.52979047 -59783.87579896
entropy T*S EENTRO = -0.00150275
eigenvalues EBANDS = -2532.13310553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25548687 eV
energy without entropy = -416.25398413 energy(sigma->0) = -416.25498596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7134
total energy-change (2. order) :-0.1118451E-02 (-0.1745338E-05)
number of electron 674.0000010 magnetization -0.0109966
augmentation part 200.1830087 magnetization -0.0051259
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.104395 electrons x Angstroem
Tr[quadrupol] -14387.136851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -3.075793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22281E-02 rms(broyden)= 0.22278E-02
rms(prec ) = 0.24389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
23.4312 11.7981 3.2973 2.6742 1.5862 1.5862 1.9546 1.7272 1.7272 1.4247
1.4247 1.0898 1.0898 0.7652 0.7652 0.7896 0.7896 0.5126 0.5126 0.6327
0.5616 0.5616 0.5089 0.4030 0.3646 0.3427 0.3427 0.1681 0.1715 0.1807
0.1807 0.1873 0.1913 0.2105 0.3024 0.3024 0.3060 0.2763 0.2763 0.2662
0.2401 0.2464 0.2515 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57620331
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403662.80071619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54714495
PAW double counting = 61404.82204925 -59783.16922657
entropy T*S EENTRO = -0.00149465
eigenvalues EBANDS = -2531.61334744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25660532 eV
energy without entropy = -416.25511068 energy(sigma->0) = -416.25610711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6717
total energy-change (2. order) :-0.7414859E-03 (-0.1056686E-05)
number of electron 674.0000010 magnetization 0.0051970
augmentation part 200.1828837 magnetization 0.0110130
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.106717 electrons x Angstroem
Tr[quadrupol] -14387.165884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction -2.825820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20050E-02 rms(broyden)= 0.20047E-02
rms(prec ) = 0.23420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
19.6038 11.6946 2.7515 2.7515 2.0655 1.5672 1.5672 1.5432 1.5432 1.0005
1.0005 0.9605 0.8314 0.8314 0.7053 0.6249 0.5170 0.5170 0.5623 0.5623
0.1079 0.4192 0.3833 0.3833 0.3594 0.3334 0.1678 0.1714 0.1796 0.1849
0.3110 0.2103 0.2920 0.2819 0.2756 0.2352 0.2630 0.2458 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82616167
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403663.38260292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54880350
PAW double counting = 61404.30082137 -59782.64709759
entropy T*S EENTRO = -0.00150799
eigenvalues EBANDS = -2531.28470685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25734681 eV
energy without entropy = -416.25583882 energy(sigma->0) = -416.25684415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6616
total energy-change (2. order) :-0.6010346E-03 (-0.8683925E-06)
number of electron 674.0000010 magnetization 0.0013837
augmentation part 200.1824059 magnetization 0.0031346
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.108382 electrons x Angstroem
Tr[quadrupol] -14387.207465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction -2.223149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11506E-02 rms(broyden)= 0.11501E-02
rms(prec ) = 0.13754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
19.6966 11.8178 2.9864 2.6750 2.1964 1.7513 1.7513 1.4649 1.4649 1.0006
1.0006 1.0872 0.8309 0.8309 0.7114 0.6779 0.5202 0.5202 0.5392 0.5392
0.5353 0.1084 0.4222 0.3817 0.3817 0.3501 0.1678 0.1714 0.1796 0.1849
0.2104 0.3219 0.3116 0.2329 0.2905 0.2804 0.2757 0.2628 0.2483 0.2461
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42882246
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403663.85970781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55082782
PAW double counting = 61403.90479425 -59782.24684425
entropy T*S EENTRO = -0.00149619
eigenvalues EBANDS = -2531.41712612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25794784 eV
energy without entropy = -416.25645165 energy(sigma->0) = -416.25744911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6396
total energy-change (2. order) :-0.6827330E-03 (-0.5162756E-06)
number of electron 674.0000010 magnetization -0.0066248
augmentation part 200.1824102 magnetization -0.0050629
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.110724 electrons x Angstroem
Tr[quadrupol] -14386.989767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction -6.565841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13303E-02 rms(broyden)= 0.13299E-02
rms(prec ) = 0.18674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
20.2198 11.8711 3.1908 2.6466 2.2565 1.8763 1.8763 1.3619 1.3619 1.3123
1.0232 1.0232 0.8461 0.8461 0.7430 0.7430 0.6598 0.5081 0.5081 0.5347
0.5347 0.1005 0.4374 0.4195 0.3809 0.3809 0.3430 0.1678 0.1714 0.1795
0.1849 0.2106 0.3185 0.3108 0.2324 0.2892 0.2803 0.2757 0.2628 0.2483
0.2461 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.08611519
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.06881022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55101708
PAW double counting = 61403.55004666 -59781.89115919
entropy T*S EENTRO = -0.00149378
eigenvalues EBANDS = -2526.86712832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25863058 eV
energy without entropy = -416.25713680 energy(sigma->0) = -416.25813265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5607
total energy-change (2. order) :-0.5525786E-03 (-0.4147252E-06)
number of electron 674.0000010 magnetization -0.0053644
augmentation part 200.1825477 magnetization -0.0026459
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.112783 electrons x Angstroem
Tr[quadrupol] -14386.904336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction -8.370448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12207E-02 rms(broyden)= 0.12202E-02
rms(prec ) = 0.16888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
20.4006 11.8988 3.4601 2.6480 2.2378 1.7497 1.7497 1.6306 1.4480 1.4480
1.0005 1.0005 0.8592 0.8592 0.8227 0.8227 0.6284 0.4993 0.4993 0.5690
0.5415 0.5415 0.1012 0.4218 0.3751 0.3751 0.3603 0.3432 0.1678 0.1713
0.1796 0.1849 0.2110 0.3108 0.3126 0.2295 0.2872 0.2806 0.2761 0.2621
0.2483 0.2460 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.28149433
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.20249713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55084671
PAW double counting = 61403.35724412 -59781.69822371
entropy T*S EENTRO = -0.00148632
eigenvalues EBANDS = -2524.92934314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25918316 eV
energy without entropy = -416.25769683 energy(sigma->0) = -416.25868771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4985
total energy-change (2. order) :-0.2109177E-03 (-0.2418818E-06)
number of electron 674.0000010 magnetization -0.0043518
augmentation part 200.1825818 magnetization -0.0020884
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.113459 electrons x Angstroem
Tr[quadrupol] -14386.871063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -9.097629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54453E-03 rms(broyden)= 0.54352E-03
rms(prec ) = 0.60432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
20.4839 11.9121 3.5671 2.6492 2.3115 1.8105 1.6711 1.6711 1.4835 1.4835
1.0021 1.0021 0.8543 0.8543 0.8718 0.8718 0.6125 0.6125 0.5805 0.5805
0.5003 0.5003 0.0662 0.5215 0.4288 0.3808 0.3808 0.1679 0.1713 0.1796
0.1848 0.3433 0.3387 0.2110 0.3107 0.3061 0.2293 0.2879 0.2805 0.2754
0.2622 0.2483 0.2457 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.55430894
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.30369416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55101037
PAW double counting = 61403.39213212 -59781.73350710
entropy T*S EENTRO = -0.00148474
eigenvalues EBANDS = -2524.10094150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25939407 eV
energy without entropy = -416.25790933 energy(sigma->0) = -416.25889916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4879
total energy-change (2. order) :-0.1033946E-03 (-0.1548661E-06)
number of electron 674.0000010 magnetization -0.0096696
augmentation part 200.1825981 magnetization -0.0076070
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.113481 electrons x Angstroem
Tr[quadrupol] -14386.871604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -9.099421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65449E-03 rms(broyden)= 0.65365E-03
rms(prec ) = 0.84274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
13.1299 11.6960 3.6392 2.5266 2.2068 1.4615 1.4615 1.6884 1.3501 0.8924
0.8924 1.0572 0.8668 0.8668 0.5962 0.5962 0.6821 0.0479 0.5549 0.5549
0.5644 0.5644 0.4152 0.3845 0.1678 0.1712 0.1795 0.1848 0.3547 0.3350
0.3250 0.3143 0.3030 0.2883 0.2784 0.2723 0.2323 0.2485 0.2425 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.55251646
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.38764185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55124916
PAW double counting = 61403.42247020 -59781.76395263
entropy T*S EENTRO = -0.00148284
eigenvalues EBANDS = -2524.01543799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25949747 eV
energy without entropy = -416.25801463 energy(sigma->0) = -416.25900319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3358
total energy-change (2. order) :-0.8373492E-04 (-0.5095981E-07)
number of electron 674.0000010 magnetization -0.0095652
augmentation part 200.1826331 magnetization -0.0062986
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.113455 electrons x Angstroem
Tr[quadrupol] -14386.870067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -9.097338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63286E-03 rms(broyden)= 0.63203E-03
rms(prec ) = 0.70020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
13.2229 11.7158 3.7826 2.4973 2.2338 2.0364 1.4840 1.4840 1.2941 0.9041
0.9041 1.0379 0.9860 0.7823 0.7823 0.7287 0.5596 0.5596 0.6113 0.0422
0.5049 0.5049 0.4712 0.4198 0.3805 0.1678 0.1713 0.1849 0.1795 0.3562
0.3337 0.2328 0.2426 0.2484 0.2448 0.3228 0.3149 0.2726 0.2784 0.2882
0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.55460005
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.40807631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55114401
PAW double counting = 61403.41584151 -59781.75717766
entropy T*S EENTRO = -0.00148349
eigenvalues EBANDS = -2523.99721130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25958120 eV
energy without entropy = -416.25809771 energy(sigma->0) = -416.25908671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3278
total energy-change (2. order) :-0.8512937E-04 (-0.4368732E-07)
number of electron 674.0000010 magnetization -0.0048915
augmentation part 200.1826286 magnetization -0.0018545
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.113342 electrons x Angstroem
Tr[quadrupol] -14386.886004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -8.750092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71921E-03 rms(broyden)= 0.71848E-03
rms(prec ) = 0.88267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
13.3713 11.8533 3.8022 2.4809 2.4809 2.0766 1.2806 1.2806 1.3033 0.9942
0.9942 1.0774 1.0774 0.8091 0.8091 0.0474 0.5826 0.5826 0.6816 0.5552
0.5552 0.5732 0.5253 0.4140 0.3831 0.1678 0.1712 0.1794 0.1849 0.3588
0.3357 0.3271 0.3147 0.2327 0.2420 0.2479 0.2443 0.3022 0.2715 0.2892
0.2781 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.90184732
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.45124420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55117664
PAW double counting = 61403.43400623 -59781.77524469
entropy T*S EENTRO = -0.00148464
eigenvalues EBANDS = -2524.30150500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25966633 eV
energy without entropy = -416.25818170 energy(sigma->0) = -416.25917145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2837
total energy-change (2. order) :-0.2431587E-04 (-0.2635903E-07)
number of electron 674.0000010 magnetization -0.0015057
augmentation part 200.1825843 magnetization 0.0003022
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.113262 electrons x Angstroem
Tr[quadrupol] -14386.901425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -8.406022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43639E-03 rms(broyden)= 0.43518E-03
rms(prec ) = 0.53057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
13.4092 11.8473 3.8086 2.6640 2.6640 2.0674 1.2567 1.2567 1.3046 1.1242
1.1242 1.0789 0.9827 0.8815 0.8815 0.0432 0.5818 0.5818 0.6509 0.6509
0.5811 0.5811 0.4822 0.4822 0.4130 0.3771 0.3576 0.1678 0.1713 0.1794
0.1848 0.3339 0.2221 0.3138 0.3171 0.2324 0.2992 0.2887 0.2736 0.2784
0.2434 0.2499 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24591752
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.47613049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55130440
PAW double counting = 61403.47228551 -59781.81332841
entropy T*S EENTRO = -0.00148591
eigenvalues EBANDS = -2524.62103528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25969065 eV
energy without entropy = -416.25820474 energy(sigma->0) = -416.25919535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3476
total energy-change (2. order) :-0.5894946E-04 (-0.5721423E-07)
number of electron 674.0000010 magnetization -0.0003214
augmentation part 200.1825394 magnetization 0.0005682
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.113173 electrons x Angstroem
Tr[quadrupol] -14386.916052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -8.061727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22241E-03 rms(broyden)= 0.22003E-03
rms(prec ) = 0.23522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
13.7020 11.8106 3.9531 2.8999 2.5964 2.1621 1.3344 1.3344 1.3261 1.2447
1.2447 1.0603 0.8815 0.8815 0.8754 0.0238 0.7087 0.7087 0.5981 0.5981
0.5568 0.5568 0.5589 0.4875 0.4875 0.4105 0.1679 0.1924 0.1790 0.1846
0.1710 0.3681 0.3603 0.3333 0.2329 0.2433 0.2492 0.2463 0.3146 0.3146
0.2730 0.2780 0.2889 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.59021271
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.49673639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55135357
PAW double counting = 61403.50216633 -59781.84308821
entropy T*S EENTRO = -0.00148685
eigenvalues EBANDS = -2524.94495277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25974960 eV
energy without entropy = -416.25826275 energy(sigma->0) = -416.25925398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3434
total energy-change (2. order) :-0.9388427E-04 (-0.5535910E-07)
number of electron 674.0000010 magnetization -0.0000435
augmentation part 200.1824833 magnetization 0.0003887
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.113008 electrons x Angstroem
Tr[quadrupol] -14386.948220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -7.375650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22240E-03 rms(broyden)= 0.22003E-03
rms(prec ) = 0.28006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
12.1198 4.7237 4.1158 3.2066 2.0209 2.0209 1.2033 1.2033 1.5336 1.4341
1.1149 0.7939 0.7939 0.8557 0.8557 0.0339 0.6294 0.6294 0.6117 0.4726
0.4726 0.5279 0.5279 0.3936 0.1678 0.1708 0.1830 0.1859 0.3713 0.3334
0.2420 0.2464 0.2464 0.2565 0.3205 0.3112 0.2991 0.2912 0.2728 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.27629120
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.53907875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55146319
PAW double counting = 61403.51152361 -59781.85245438
entropy T*S EENTRO = -0.00148744
eigenvalues EBANDS = -2525.58888291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25984348 eV
energy without entropy = -416.25835604 energy(sigma->0) = -416.25934767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3457
total energy-change (2. order) :-0.8294708E-04 (-0.5694330E-07)
number of electron 674.0000010 magnetization 0.0005118
augmentation part 200.1824612 magnetization 0.0006993
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.112845 electrons x Angstroem
Tr[quadrupol] -14386.979588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -6.691604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16682E-03 rms(broyden)= 0.16365E-03
rms(prec ) = 0.18925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
12.1390 4.8012 4.1106 3.3218 1.9979 1.9678 1.7201 1.4156 1.1805 1.1805
1.1717 0.7773 0.7773 0.8506 0.8506 0.7762 0.0389 0.6341 0.5825 0.5825
0.5214 0.4679 0.4679 0.1678 0.1707 0.1833 0.1852 0.3970 0.3836 0.3569
0.3569 0.3221 0.2437 0.2437 0.2515 0.2450 0.3106 0.2979 0.2915 0.2728
0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.96033811
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.55307629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55144913
PAW double counting = 61403.50028302 -59781.84120416
entropy T*S EENTRO = -0.00148736
eigenvalues EBANDS = -2526.25901088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25992643 eV
energy without entropy = -416.25843907 energy(sigma->0) = -416.25943064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.2488188E-04 (-0.1281234E-07)
number of electron 674.0000010 magnetization 0.0001501
augmentation part 200.1824563 magnetization 0.0001871
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.112742 electrons x Angstroem
Tr[quadrupol] -14386.995531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction -6.349146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13083E-03 rms(broyden)= 0.12676E-03
rms(prec ) = 0.14895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
12.2015 4.8451 4.1384 3.5585 2.0276 2.0276 2.0119 1.1783 1.1783 1.4130
1.2606 0.8016 0.8016 0.9012 0.9012 0.8412 0.6514 0.6514 0.0393 0.6248
0.5303 0.5303 0.4489 0.4489 0.3944 0.3788 0.1678 0.1707 0.1851 0.1832
0.3568 0.3252 0.3142 0.3022 0.2903 0.2903 0.2770 0.2675 0.2406 0.2406
0.2500 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.30279694
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.55191915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55144446
PAW double counting = 61403.50321272 -59781.84416451
entropy T*S EENTRO = -0.00148726
eigenvalues EBANDS = -2526.60261652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25995131 eV
energy without entropy = -416.25846405 energy(sigma->0) = -416.25945556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2812
total energy-change (2. order) :-0.3855983E-04 (-0.2343702E-07)
number of electron 674.0000010 magnetization -0.0003606
augmentation part 200.1824559 magnetization -0.0002766
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.112609 electrons x Angstroem
Tr[quadrupol] -14387.011051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -6.005659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10013E-03 rms(broyden)= 0.94759E-04
rms(prec ) = 0.10441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
12.1880 4.5396 4.5396 3.5341 2.2150 2.0423 2.0423 1.2434 1.2434 1.4112
1.4112 1.0429 0.7849 0.7849 0.8817 0.8601 0.0515 0.6534 0.6534 0.6006
0.6006 0.5573 0.4583 0.4583 0.1707 0.1678 0.1833 0.1843 0.4070 0.3811
0.3953 0.3432 0.3232 0.2290 0.3102 0.3019 0.2943 0.2813 0.2749 0.2596
0.2413 0.2484 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.64628495
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.54292045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55138897
PAW double counting = 61403.50270640 -59781.84374536
entropy T*S EENTRO = -0.00148664
eigenvalues EBANDS = -2526.95499974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25998987 eV
energy without entropy = -416.25850323 energy(sigma->0) = -416.25949432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.2903101E-04 (-0.2067186E-07)
number of electron 674.0000010 magnetization -0.0001707
augmentation part 200.1824579 magnetization 0.0000080
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.112487 electrons x Angstroem
Tr[quadrupol] -14387.044179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction -5.327925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15125E-03 rms(broyden)= 0.14775E-03
rms(prec ) = 0.19975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
12.1860 4.7277 4.7277 3.5372 2.6373 2.0395 1.8800 1.8800 1.4394 1.2343
1.2343 1.1257 0.7596 0.7596 0.8652 0.8652 0.7540 0.7112 0.6319 0.6319
0.0399 0.5378 0.4981 0.4423 0.4423 0.4241 0.3910 0.3677 0.1678 0.1707
0.1833 0.1842 0.3305 0.3229 0.2290 0.3060 0.3001 0.2906 0.2812 0.2747
0.2587 0.2412 0.2486 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.32401983
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.54729897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55137037
PAW double counting = 61403.49572878 -59781.83689285
entropy T*S EENTRO = -0.00148674
eigenvalues EBANDS = -2527.62824131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26001890 eV
energy without entropy = -416.25853216 energy(sigma->0) = -416.25952332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2971
total energy-change (2. order) :-0.2012345E-04 (-0.2851426E-07)
number of electron 674.0000010 magnetization 0.0001892
augmentation part 200.1824561 magnetization 0.0002846
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.112350 electrons x Angstroem
Tr[quadrupol] -14387.195952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction -2.304544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67932E-04 rms(broyden)= 0.59726E-04
rms(prec ) = 0.77321E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
12.2513 6.4517 6.4517 3.4144 2.5263 2.0106 2.0106 1.3746 1.3746 1.1828
1.0197 1.0197 0.8276 0.6349 0.6349 0.7266 0.0771 0.6296 0.6296 0.5938
0.5303 0.4873 0.3943 0.3943 0.1707 0.1678 0.1841 0.3918 0.3579 0.3453
0.2310 0.2444 0.2467 0.2571 0.3247 0.2754 0.3033 0.3033 0.2953 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.34740167
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.54482583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55132408
PAW double counting = 61403.48548595 -59781.82663378
entropy T*S EENTRO = -0.00148735
eigenvalues EBANDS = -2530.65408575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26003903 eV
energy without entropy = -416.25855167 energy(sigma->0) = -416.25954324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2701
total energy-change (2. order) :-0.1350315E-04 (-0.1827821E-07)
number of electron 674.0000010 magnetization 0.0000918
augmentation part 200.1824509 magnetization 0.0000832
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.112468 electrons x Angstroem
Tr[quadrupol] -14387.229237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction -1.635847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18445E-03 rms(broyden)= 0.18158E-03
rms(prec ) = 0.26436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
12.2572 6.6181 6.6181 3.5480 2.5317 2.0119 2.0119 1.3907 1.3907 1.1311
1.0497 1.0497 0.8653 0.8039 0.6385 0.6385 0.6829 0.6829 0.0487 0.6161
0.5759 0.4910 0.3849 0.3849 0.1707 0.1678 0.1834 0.3931 0.3782 0.3543
0.2262 0.3272 0.3272 0.2520 0.2443 0.2459 0.3026 0.2975 0.2939 0.2753
0.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01609795
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.54021803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55130253
PAW double counting = 61403.48864342 -59781.82978712
entropy T*S EENTRO = -0.00148798
eigenvalues EBANDS = -2531.32738529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26005253 eV
energy without entropy = -416.25856454 energy(sigma->0) = -416.25955653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2149
total energy-change (2. order) :-0.2448724E-05 (-0.7274400E-09)
number of electron 674.0000010 magnetization 0.0000918
augmentation part 200.1824509 magnetization 0.0000832
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.112445 electrons x Angstroem
Tr[quadrupol] -14387.263337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction -0.964528 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68741629
Ewald energy TEWEN = 353749.43214869
-Hartree energ DENC = -403664.54465383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55131914
PAW double counting = 61403.49220007 -59781.83335993
entropy T*S EENTRO = -0.00148775
eigenvalues EBANDS = -2531.99427098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26005498 eV
energy without entropy = -416.25856723 energy(sigma->0) = -416.25955906
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8594 2 -73.8515 3 -73.8524 4 -73.8625 5 -73.8601
6 -73.8626 7 -73.8564 8 -73.8634 9 -73.8692 10 -73.8498
11 -73.8612 12 -73.8485 13 -73.8654 14 -73.8589 15 -73.8638
16 -73.8538 17 -74.3727 18 -74.3867 19 -74.3701 20 -74.3737
21 -74.3718 22 -74.3847 23 -74.3681 24 -74.3895 25 -74.3751
26 -74.3737 27 -74.3770 28 -74.3727 29 -74.3847 30 -74.3808
31 -74.3808 32 -74.3837 33 -74.3987 34 -74.3737 35 -74.3991
36 -74.3791 37 -74.3721 38 -74.3639 39 -74.3756 40 -74.3759
41 -74.3759 42 -74.3728 43 -74.3773 44 -74.3724 45 -74.3592
46 -74.3751 47 -74.4004 48 -74.3663 49 -73.8722 50 -73.8469
51 -73.8895 52 -73.8585 53 -73.9210 54 -73.8300 55 -73.8693
56 -73.8611 57 -73.8600 58 -73.8570 59 -73.8593 60 -73.8560
61 -73.8695 62 -73.9049 63 -73.8430 64 -73.8661 65 -39.0393
66 -39.5101 67 -39.6558 68 -40.1290 69 -76.4347 70 -76.3380
71 -76.4499 72 -76.4195 73 -95.1264
E-fermi : -0.2080 XC(G=0): -5.1319 alpha+bet : -5.3852
Fermi energy: -0.2079529620
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5314 1.00000
2 -21.1223 1.00000
3 -20.8529 1.00000
4 -19.7075 1.00000
5 -11.6421 1.00000
6 -9.8113 1.00000
7 -9.5011 1.00000
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35 -6.4308 1.00000
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63 -5.7660 1.00000
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84 -5.1314 1.00000
85 -5.1287 1.00000
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299 -0.9644 1.00000
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315 -0.4907 1.00000
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317 -0.4168 1.00000
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319 -0.3405 1.00057
320 -0.3386 1.00069
321 -0.3371 1.00079
322 -0.2344 0.88515
323 -0.2210 0.71234
324 -0.1774 0.07485
325 -0.1762 0.06454
326 -0.1724 0.03653
327 -0.1708 0.02575
328 -0.1670 0.00531
329 -0.1641 -0.00704
330 -0.1619 -0.01487
331 -0.1610 -0.01753
332 -0.1598 -0.02093
333 -0.1524 -0.03316
334 -0.1509 -0.03423
335 -0.1442 -0.03508
336 -0.1084 -0.00822
337 -0.1074 -0.00771
338 -0.1042 -0.00623
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340 0.0542 -0.00000
341 0.0603 -0.00000
342 0.0700 -0.00000
343 0.0710 -0.00000
344 0.0738 -0.00000
345 0.0753 -0.00000
346 0.0801 -0.00000
347 0.0900 -0.00000
348 0.0927 -0.00000
349 0.0960 -0.00000
350 0.0983 -0.00000
351 0.1011 -0.00000
352 0.1028 -0.00000
353 0.1755 -0.00000
354 0.3776 -0.00000
355 0.3797 -0.00000
356 0.3812 -0.00000
357 0.4050 -0.00000
358 0.4054 -0.00000
359 0.4071 -0.00000
360 0.4644 -0.00000
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363 0.7689 -0.00000
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365 1.8589 0.00000
366 1.8607 0.00000
367 1.8610 0.00000
368 1.8621 0.00000
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370 1.8691 0.00000
371 2.1400 0.00000
372 2.1617 0.00000
373 2.1719 0.00000
374 2.1791 0.00000
375 2.1829 0.00000
376 2.1920 0.00000
377 2.2172 0.00000
378 2.2324 0.00000
379 2.3206 0.00000
380 2.3871 0.00000
381 2.3962 0.00000
382 2.4011 0.00000
383 2.4020 0.00000
384 2.4304 0.00000
385 2.4544 0.00000
386 2.5258 0.00000
387 2.5355 0.00000
388 2.5412 0.00000
389 2.8704 0.00000
390 2.8739 0.00000
391 2.8867 0.00000
392 3.4691 0.00000
393 3.5041 0.00000
394 3.5058 0.00000
395 3.5262 0.00000
396 3.5470 0.00000
397 3.5773 0.00000
398 4.3645 0.00000
399 4.4306 0.00000
400 4.4645 0.00000
401 4.4867 0.00000
402 4.5236 0.00000
403 4.5789 0.00000
404 4.7521 0.00000
405 4.9730 0.00000
406 5.1478 0.00000
407 5.2447 0.00000
408 5.3398 0.00000
409 5.3646 0.00000
410 5.3877 0.00000
411 5.4090 0.00000
412 5.4210 0.00000
413 5.4853 0.00000
414 5.5284 0.00000
415 5.7679 0.00000
416 5.8204 0.00000
417 5.8302 0.00000
418 5.8830 0.00000
419 5.9334 0.00000
420 5.9564 0.00000
421 5.9733 0.00000
422 6.1311 0.00000
423 6.2979 0.00000
424 6.3271 0.00000
425 6.3865 0.00000
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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) -37.71726
E6 (eV) : -19.9423
E8 (eV) : -17.7750
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389235.98962388640.83953************ -366.92051 -190.81993 -30.77311
Hartree399498.20336399041.91509************ -265.55742 -168.68939 17.82978
E(xc) -2990.77372 -2991.06945 -3009.33112 -0.43884 -0.27640 -0.21624
Local ************************806842.06040 617.16253 356.96590 5.30466
n-local 309.44886 304.22530 241.51024 1.87096 2.94070 0.48989
augment 3336.00821 3337.67422 3449.95009 0.14658 -1.03955 -0.35574
Kinetic 9861.72408 9870.73661 10149.19954 13.47174 1.37314 7.93998
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68957 -39.62044 -26.74101 0.02239 0.01558 -0.01770
-------------------------------------------------------------------------------------
Total -65.86880 -66.07190 -2.93124 -0.24257 0.47006 0.20152
in kB -34.12380 -34.22901 -1.51855 -0.12566 0.24352 0.10440
external pressure = -23.29 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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5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.933E+00 0.234E+01 0.287E+04 0.939E+00 -.231E+01 -.287E+04 -.441E-02 -.332E-01 -.105E+01 -.161E-04 0.522E-04 -.112E-02
0.166E+01 0.869E+00 0.287E+04 -.165E+01 -.862E+00 -.287E+04 -.115E-01 -.636E-02 -.105E+01 0.136E-03 0.615E-04 -.100E-02
-.315E-01 -.211E+01 0.287E+04 0.345E-01 0.211E+01 -.287E+04 -.743E-03 -.301E-02 -.102E+01 0.479E-04 0.966E-04 -.132E-02
0.148E+00 -.146E+01 0.288E+04 -.173E+00 0.148E+01 -.287E+04 0.283E-01 -.159E-01 -.102E+01 -.120E-03 -.220E-03 -.122E-02
-.145E+01 -.826E+00 0.287E+04 0.143E+01 0.819E+00 -.287E+04 0.203E-01 0.659E-02 -.100E+01 -.282E-03 0.173E-03 -.123E-02
0.615E+00 -.204E+01 0.288E+04 -.609E+00 0.205E+01 -.288E+04 -.391E-02 -.145E-01 -.102E+01 0.197E-03 -.212E-03 -.110E-02
-.161E+01 0.157E+01 0.287E+04 0.161E+01 -.157E+01 -.287E+04 0.408E-02 -.768E-03 -.107E+01 -.231E-03 0.214E-03 -.118E-02
-.848E+00 0.161E+01 0.288E+04 0.861E+00 -.159E+01 -.288E+04 -.117E-01 -.252E-01 -.104E+01 -.643E-04 -.126E-03 -.963E-03
-.607E+00 0.125E+01 0.287E+04 0.607E+00 -.126E+01 -.287E+04 0.765E-03 0.831E-02 -.992E+00 -.127E-03 0.998E-04 -.949E-03
0.955E+00 0.859E+00 0.288E+04 -.961E+00 -.839E+00 -.288E+04 0.759E-02 -.205E-01 -.103E+01 0.487E-04 -.326E-03 -.963E-03
0.385E+00 -.205E+01 0.106E+04 -.389E+00 0.206E+01 -.106E+04 0.662E-02 -.125E-01 -.374E+00 -.270E-03 -.694E-04 -.415E-02
-.203E+01 0.385E+00 0.107E+04 0.203E+01 -.363E+00 -.107E+04 -.346E-02 -.237E-01 -.423E+00 -.618E-04 -.800E-04 -.414E-02
-.265E+01 -.268E+01 0.107E+04 0.266E+01 0.271E+01 -.107E+04 -.229E-02 -.339E-01 -.371E+00 -.107E-03 0.255E-04 -.409E-02
0.409E+01 0.645E+00 0.107E+04 -.408E+01 -.609E+00 -.107E+04 -.140E-01 -.354E-01 -.337E+00 0.108E-03 -.428E-03 -.411E-02
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0.321E+01 0.424E+01 0.107E+04 -.316E+01 -.424E+01 -.107E+04 -.485E-01 -.279E-02 -.404E+00 0.151E-03 -.415E-04 -.405E-02
0.531E+00 -.154E+01 0.107E+04 -.512E+00 0.156E+01 -.107E+04 -.208E-01 -.194E-01 -.355E+00 0.312E-03 0.209E-03 -.419E-02
0.146E+01 0.243E+01 0.106E+04 -.140E+01 -.243E+01 -.106E+04 -.695E-01 -.658E-02 -.442E+00 0.336E-03 0.122E-03 -.426E-02
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0.169E+01 0.626E+00 0.108E+04 -.170E+01 -.626E+00 -.108E+04 0.203E-02 -.843E-03 -.325E+00 0.120E-03 -.429E-03 -.401E-02
0.271E+01 -.534E+01 0.107E+04 -.272E+01 0.533E+01 -.107E+04 0.546E-02 0.791E-02 -.357E+00 0.125E-03 -.329E-03 -.418E-02
-.313E+01 0.389E+01 0.106E+04 0.311E+01 -.389E+01 -.106E+04 0.116E-01 -.691E-03 -.409E+00 -.912E-04 0.344E-03 -.422E-02
-.332E+00 0.722E+00 0.106E+04 0.317E+00 -.742E+00 -.106E+04 0.176E-01 0.201E-01 -.426E+00 -.350E-03 0.251E-03 -.424E-02
-.108E+01 0.559E+01 0.107E+04 0.104E+01 -.559E+01 -.107E+04 0.455E-01 0.573E-02 -.412E+00 -.397E-03 0.218E-03 -.408E-02
0.125E+00 -.273E+01 0.105E+04 -.122E+00 0.263E+01 -.105E+04 -.421E-02 0.929E-01 -.508E+00 0.322E-03 0.117E-03 -.437E-02
0.985E+01 0.174E+02 -.742E+03 -.982E+01 -.175E+02 0.742E+03 -.291E-01 0.799E-02 0.315E+00 -.223E-04 -.744E-04 -.426E-02
0.154E+02 -.553E+01 -.735E+03 -.155E+02 0.554E+01 0.735E+03 0.117E-01 -.191E-02 0.369E+00 0.159E-03 -.503E-03 -.413E-02
0.103E+02 0.961E+01 -.767E+03 -.103E+02 -.961E+01 0.766E+03 0.331E-01 -.944E-02 0.375E+00 0.315E-03 -.675E-04 -.429E-02
0.242E+01 -.356E+01 -.765E+03 -.245E+01 0.353E+01 0.764E+03 0.269E-01 0.287E-01 0.416E+00 -.102E-03 -.197E-03 -.408E-02
0.253E+01 0.144E+02 -.778E+03 -.251E+01 -.145E+02 0.778E+03 -.215E-01 0.133E-01 0.373E+00 -.495E-03 0.351E-03 -.420E-02
-.390E+01 -.544E+01 -.781E+03 0.390E+01 0.543E+01 0.780E+03 0.214E-02 0.621E-02 0.402E+00 -.261E-03 0.118E-03 -.413E-02
0.319E+01 0.633E+01 -.781E+03 -.319E+01 -.636E+01 0.781E+03 0.169E-02 0.278E-01 0.385E+00 0.181E-03 0.222E-03 -.435E-02
0.677E+01 -.602E+01 -.774E+03 -.676E+01 0.608E+01 0.774E+03 -.155E-01 -.612E-01 0.394E+00 -.295E-03 -.150E-03 -.409E-02
-.162E+02 -.763E+01 -.745E+03 0.162E+02 0.761E+01 0.745E+03 -.908E-02 0.193E-01 0.423E+00 -.154E-03 -.270E-04 -.411E-02
-.943E+01 0.145E+02 -.741E+03 0.952E+01 -.145E+02 0.741E+03 -.840E-01 0.926E-02 0.432E+00 -.346E-03 0.283E-03 -.416E-02
-.223E+01 -.940E+01 -.720E+03 0.222E+01 0.943E+01 0.720E+03 0.120E-01 -.190E-01 0.292E+00 0.962E-04 -.348E-03 -.413E-02
-.998E+01 0.583E+01 -.771E+03 0.997E+01 -.589E+01 0.771E+03 0.284E-03 0.717E-01 0.413E+00 0.529E-04 0.308E-03 -.422E-02
-.637E+01 -.159E+02 -.755E+03 0.637E+01 0.159E+02 0.755E+03 0.353E-02 -.747E-01 0.451E+00 0.273E-03 -.104E-03 -.421E-02
-.165E+01 -.156E+01 -.786E+03 0.163E+01 0.156E+01 0.786E+03 0.210E-01 -.878E-03 0.379E+00 0.481E-03 0.203E-03 -.435E-02
0.384E+01 -.196E+02 -.774E+03 -.384E+01 0.195E+02 0.774E+03 0.994E-03 0.970E-01 0.214E+00 0.284E-03 -.350E-03 -.419E-02
-.396E+01 0.651E+01 -.783E+03 0.398E+01 -.650E+01 0.783E+03 -.155E-01 -.628E-02 0.378E+00 -.168E-03 0.336E-03 -.421E-02
0.127E+02 0.584E+02 -.242E+04 -.127E+02 -.589E+02 0.242E+04 -.101E-01 0.536E+00 0.157E+01 -.861E-04 0.691E-04 -.131E-02
0.279E+02 0.604E+02 -.260E+04 -.278E+02 -.605E+02 0.260E+04 -.251E-01 0.156E+00 0.982E+00 -.273E-04 0.262E-03 -.139E-02
0.704E+02 0.551E+02 -.250E+04 -.708E+02 -.559E+02 0.250E+04 0.445E+00 0.822E+00 0.217E+01 0.214E-03 -.686E-04 -.134E-02
-.123E+02 0.678E+02 -.258E+04 0.123E+02 -.678E+02 0.258E+04 -.278E-01 0.427E-01 0.910E+00 -.378E-03 0.408E-03 -.114E-02
0.232E+02 -.837E+02 -.246E+04 -.229E+02 0.845E+02 0.246E+04 -.329E+00 -.813E+00 0.231E+01 0.214E-03 -.502E-03 -.112E-02
0.111E+02 -.241E+02 -.262E+04 -.112E+02 0.242E+02 0.262E+04 0.598E-01 -.800E-01 0.890E+00 -.125E-03 -.189E-03 -.103E-02
0.520E+02 -.267E+02 -.257E+04 -.524E+02 0.269E+02 0.257E+04 0.385E+00 -.230E+00 0.119E+01 -.596E-04 -.310E-03 -.117E-02
0.868E+01 0.856E+01 -.264E+04 -.871E+01 -.852E+01 0.264E+04 0.212E-01 -.455E-01 0.975E+00 -.295E-03 0.200E-04 -.121E-02
0.126E+02 0.173E+02 -.264E+04 -.126E+02 -.175E+02 0.264E+04 0.395E-01 0.109E+00 0.976E+00 0.364E-03 0.207E-03 -.135E-02
-.204E+01 0.124E+02 -.262E+04 0.193E+01 -.125E+02 0.262E+04 0.982E-01 0.127E-01 0.988E+00 0.943E-04 0.153E-03 -.125E-02
-.285E+02 0.191E+02 -.263E+04 0.285E+02 -.191E+02 0.263E+04 0.231E-01 0.239E-01 0.956E+00 0.411E-04 0.374E-03 -.113E-02
-.810E+02 0.237E+02 -.252E+04 0.811E+02 -.238E+02 0.252E+04 -.120E+00 0.107E+00 0.649E+00 -.223E-03 0.251E-03 -.120E-02
-.128E+02 -.233E+02 -.263E+04 0.128E+02 0.234E+02 0.263E+04 -.322E-01 -.460E-01 0.953E+00 0.764E-04 -.456E-04 -.137E-02
-.443E+02 -.851E+02 -.247E+04 0.447E+02 0.851E+02 0.247E+04 -.419E+00 -.268E-01 0.198E+00 -.243E-04 -.246E-03 -.128E-02
-.663E+01 -.527E+02 -.262E+04 0.669E+01 0.529E+02 0.262E+04 -.591E-01 -.130E+00 0.948E+00 0.342E-03 -.294E-03 -.115E-02
-.371E+02 -.291E+02 -.261E+04 0.371E+02 0.292E+02 0.261E+04 -.365E-01 -.290E-01 0.924E+00 -.134E-03 -.821E-04 -.124E-02
-.223E+02 0.277E+02 -.229E+03 0.220E+02 -.277E+02 0.226E+03 0.467E+00 -.102E+01 0.386E+01 -.118E-04 0.396E-05 0.122E-03
-.572E+02 -.429E+02 -.259E+03 0.609E+02 0.455E+02 0.256E+03 -.373E+01 -.234E+01 0.437E+01 -.110E-04 -.148E-04 0.947E-04
-.303E+02 0.314E+02 -.319E+03 0.371E+02 -.349E+02 0.322E+03 -.669E+01 0.354E+01 -.307E+01 0.303E-04 -.215E-04 0.121E-03
0.233E+02 -.907E+02 -.335E+03 -.239E+02 0.985E+02 0.338E+03 0.521E+00 -.771E+01 -.308E+01 0.155E-04 -.135E-04 0.121E-03
-.282E+02 -.132E+03 -.167E+04 0.278E+01 0.128E+03 0.168E+04 0.252E+02 0.427E+01 -.335E+01 -.895E-05 -.620E-04 0.650E-03
0.167E+03 -.626E+01 -.182E+04 -.196E+03 -.150E+02 0.179E+04 0.297E+02 0.213E+02 0.251E+02 0.105E-03 -.147E-03 0.683E-03
-.198E+03 0.276E+03 -.166E+04 0.218E+03 -.313E+03 0.166E+04 -.205E+02 0.372E+02 -.635E+01 -.757E-04 0.301E-04 0.699E-03
0.266E+03 0.333E+02 -.166E+04 -.317E+03 -.394E+02 0.167E+04 0.502E+02 0.584E+01 -.982E+01 -.540E-05 -.615E-04 0.728E-03
-.188E+03 -.148E+03 -.173E+04 0.191E+03 0.158E+03 0.175E+04 -.144E+01 -.860E+01 -.134E+02 -.447E-04 -.624E-04 0.689E-03
-----------------------------------------------------------------------------------------------
-.737E+02 -.528E+02 0.513E+01 0.114E-12 0.171E-12 0.236E-10 0.737E+02 0.528E+02 -.497E+01 -.182E-04 -.336E-03 -.167E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00204 6.36550 0.01848 0.001581 -0.001588 -0.007972
9.61878 8.76643 0.01616 0.002041 -0.001705 -0.004282
8.23236 6.36660 0.01722 0.001514 -0.000308 -0.008923
6.84460 8.76669 0.02548 0.000965 -0.001884 -0.005216
12.38740 3.96438 0.01982 0.001666 -0.000254 -0.005243
11.00380 1.56234 0.03039 0.001266 0.000023 -0.002988
9.61785 3.96420 0.02055 0.001473 -0.000419 -0.008139
2.68869 1.56533 0.01975 0.001716 0.001340 -0.008014
15.16057 8.76617 0.03115 0.002248 -0.001181 -0.003666
13.77248 6.36717 0.01614 0.003082 -0.001007 -0.004195
12.38761 8.76584 0.02345 0.002370 -0.000836 -0.003677
5.45938 6.36629 0.01499 0.002301 0.000248 -0.007053
8.23113 1.56262 0.02585 0.002063 -0.000508 -0.005670
6.84676 3.96369 0.01863 0.001505 -0.000268 -0.011559
5.45996 1.56286 0.02375 0.000712 -0.000918 -0.009269
4.07342 3.96411 0.01382 0.000958 -0.001017 -0.010602
12.38794 7.16078 2.31612 0.002319 -0.000370 -0.007843
11.00319 4.75747 2.31518 0.001278 -0.001218 -0.012944
9.61823 7.16400 2.31190 -0.000094 -0.001426 -0.007375
13.77444 4.76009 2.30657 -0.000004 -0.000387 -0.008066
11.00333 9.56110 2.32233 0.001213 0.001486 -0.007361
4.07618 2.36116 2.31590 -0.002702 -0.001329 -0.011653
8.23386 9.56562 2.31309 -0.001429 0.003434 -0.014000
12.39242 2.35778 2.32087 -0.004935 0.001601 -0.006335
8.23107 4.76036 2.31016 -0.001631 -0.001721 -0.009804
6.84357 7.16071 2.31315 0.000768 -0.000230 -0.005353
5.45824 4.75937 2.30475 -0.003419 -0.001184 -0.018025
15.16059 7.15887 2.31653 0.000735 0.000782 -0.004034
9.61871 2.35613 2.32089 -0.000916 0.002574 -0.007818
13.77370 9.56039 2.32575 0.001729 -0.000082 -0.006456
6.84539 2.35881 2.31880 0.001219 -0.000141 -0.012394
16.54713 9.55455 2.33397 -0.000894 -0.000541 -0.006190
5.45977 3.15150 4.56715 -0.002423 -0.001965 -0.014718
4.06874 5.55287 4.55368 -0.001466 -0.000390 -0.001802
2.68265 3.15212 4.57084 -0.007087 -0.001125 -0.014107
12.38368 5.55082 4.56592 -0.000839 0.001488 -0.008215
6.84646 0.75617 4.58425 -0.000471 0.000415 -0.009772
11.00230 7.95659 4.57782 -0.001301 -0.002275 -0.009780
4.07241 0.75775 4.57906 -0.001826 -0.002857 -0.012247
13.77344 7.96130 4.57592 -0.000524 -0.000377 -0.005801
9.62047 5.55282 4.56294 -0.012586 0.003455 0.009416
8.23876 3.15136 4.56824 0.002531 0.002619 -0.008185
6.84361 5.55492 4.55531 0.001704 0.007183 0.007119
11.00363 3.14749 4.57727 -0.009664 0.006506 0.002120
8.23089 7.96964 4.56003 0.000538 -0.019389 0.015761
1.29925 0.75420 4.58363 -0.001215 -0.001591 -0.011462
5.45887 7.94884 4.59106 -0.000121 -0.002298 -0.002081
9.61797 0.75228 4.58861 0.000341 -0.000355 -0.007075
6.84617 3.93541 6.83586 -0.012929 -0.000449 -0.027691
5.45611 1.54330 6.88097 0.000707 -0.000812 -0.011729
4.05316 3.93562 6.83580 -0.002632 -0.008691 -0.018572
8.23063 1.54798 6.88658 0.000244 -0.003012 -0.024118
5.45229 6.34499 6.85335 0.002946 -0.003795 -0.002742
15.15295 8.75366 6.88957 -0.002237 -0.001853 -0.007122
13.75196 6.35783 6.84035 -0.001234 -0.003444 -0.004420
12.38339 8.75529 6.88317 -0.000428 -0.001657 -0.008253
2.67943 1.54398 6.88059 -0.001417 -0.000649 -0.013018
12.37766 3.94911 6.87362 -0.002734 -0.000508 -0.009063
10.99799 1.54895 6.88748 -0.006586 0.005386 -0.010370
9.61986 3.94755 6.87483 0.013612 0.004079 -0.054186
9.61567 8.75605 6.87611 -0.008971 -0.010106 -0.014572
8.24394 6.36706 6.82653 -0.006738 -0.012639 0.044676
6.84579 8.75517 6.88121 0.003464 -0.013551 -0.014301
11.00028 6.35295 6.87377 -0.008117 -0.004161 -0.003604
8.28701 3.72328 9.68679 0.204356 -1.049011 1.046271
8.29317 5.43762 8.80154 -0.042456 0.236856 0.803153
5.54276 4.89327 9.60273 0.086550 0.081976 0.001378
4.69338 6.19348 9.59515 -0.087735 0.084481 0.128364
7.66586 5.03675 9.51032 -0.138367 0.248523 -0.372201
4.73186 5.29503 9.22267 -0.033838 0.057700 0.042438
8.50432 3.28283 10.70325 -0.186684 0.214663 -0.704324
6.40282 4.39377 11.55549 -0.595576 -0.269420 0.414901
7.81281 4.56931 11.32668 0.840509 0.470079 -0.857947
-----------------------------------------------------------------------------------
total drift: -0.000262 -0.000023 -0.001287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9773170916 eV
energy without entropy= -453.9758293455 energy(sigma->0) = -453.97682118
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.840
46 0.365 0.273 7.198 7.836
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.216 7.802
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.215 7.203 7.793
53 0.362 0.215 7.206 7.783
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.209 7.801
61 0.376 0.216 7.202 7.793
62 0.383 0.226 7.214 7.823
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.203 7.794
65 1.001 0.695 0.331 2.027
66 1.105 0.636 0.311 2.052
67 1.157 0.643 0.350 2.149
68 1.180 0.630 0.353 2.163
69 0.152 0.628 0.000 0.780
70 0.147 0.639 0.000 0.787
71 0.152 0.627 0.000 0.780
72 0.154 0.627 0.000 0.781
73 0.527 0.675 0.095 1.297
--------------------------------------------------
tot 29.26 21.42 462.29 512.97
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): 5952.217
User time (sec): 4771.844
System time (sec): 1180.373
Elapsed time (sec): 5957.055
Maximum memory used (kb): 213932.
Average memory used (kb): N/A
Minor page faults: 219104
Major page faults: 0
Voluntary context switches: 3373