iterations/neb0_image03_iter37_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 12:14:45
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 11 2.77 10 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.80
7 0.661 0.413 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.80 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 16 2.77 15 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 28 2.77 20 2.77
30 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 25 2.77 19 2.77 17 2.77 24 2.77 44 2.77
20 2.77 7 2.80 5 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 23 2.77 26 2.77 18 2.77 25 2.77
41 2.78 3 2.80 1 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 22 2.77 31 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 27 2.77 31 2.77 39 2.77 35 2.77 24 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.80
23 0.245 0.996 0.080- 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 46 2.77 44 2.77 20 2.77 22 2.77 23 2.77 18 2.77 29 2.78
32 2.78 8 2.80 5 2.80 6 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.77 18 2.77 26 2.77 31 2.77 27 2.77 29 2.77 19 2.77
42 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.746 0.080- 45 2.76 43 2.76 47 2.77 32 2.77 25 2.77 27 2.77 19 2.77 28 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77
33 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 32 2.77 27 2.77 47 2.77 26 2.77 17 2.77
30 2.78 12 2.79 9 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.76 18 2.77 25 2.77 30 2.77 48 2.77 31 2.77 32 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.494 0.246 0.080- 33 2.76 22 2.77 42 2.77 27 2.77 37 2.77 30 2.77 25 2.77 21 2.77
29 2.77 15 2.80 13 2.80 14 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.329 0.158- 31 2.76 49 2.76 22 2.76 37 2.77 43 2.77 27 2.77 39 2.77 35 2.77
34 2.78 42 2.78 51 2.78 50 2.81
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.78 36 2.78 40 2.78
53 2.78 43 2.78 55 2.80 51 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 46 2.77 34 2.77 39 2.77 44 2.77 36 2.77
33 2.77 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.76 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77
34 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 42 2.77 30 2.77 48 2.77 40 2.77 33 2.77 31 2.77 21 2.77 39 2.77
38 2.78 50 2.79 56 2.80 52 2.81
38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 21 2.76 45 2.77 22 2.77 23 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.158- 36 2.76 25 2.77 43 2.77 18 2.77 42 2.77 44 2.77 62 2.77 38 2.78
19 2.78 45 2.78 64 2.80 60 2.81
42 0.579 0.328 0.158- 48 2.76 29 2.76 44 2.76 49 2.76 37 2.77 41 2.77 31 2.77 25 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.329 0.579 0.157- 25 2.75 26 2.76 27 2.76 41 2.77 53 2.77 33 2.77 42 2.78 45 2.78
47 2.78 34 2.78 49 2.79 62 2.80
44 0.828 0.329 0.158- 42 2.76 29 2.76 24 2.77 48 2.77 41 2.77 36 2.77 46 2.77 18 2.77
35 2.77 58 2.79 60 2.80 59 2.80
45 0.328 0.829 0.157- 19 2.76 26 2.76 39 2.77 23 2.77 46 2.77 47 2.77 38 2.77 43 2.78
62 2.78 41 2.78 61 2.80 63 2.81
46 0.078 0.079 0.158- 32 2.76 24 2.77 44 2.77 45 2.77 47 2.77 35 2.77 48 2.77 23 2.77
39 2.77 57 2.80 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.76 26 2.77 46 2.77 45 2.77 28 2.77 40 2.77 48 2.77
34 2.77 43 2.78 63 2.80 54 2.81
48 0.828 0.079 0.158- 42 2.76 44 2.77 37 2.77 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77
47 2.77 59 2.79 54 2.80 52 2.81
49 0.413 0.410 0.236- 52 2.76 33 2.76 42 2.76 50 2.77 60 2.78 43 2.79 51 2.80 53 2.80
62 2.82
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.80
33 2.81
51 0.160 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 49 2.80 34 2.80
53 2.80
52 0.662 0.161 0.238- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.235- 68 2.71 47 2.76 63 2.77 43 2.77 54 2.77 34 2.78 62 2.79 49 2.80
51 2.80 55 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.78 40 2.78 58 2.78 51 2.79 34 2.80
53 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 2.78 37 2.80 38 2.80
40 2.81
57 0.162 0.161 0.237- 63 2.75 51 2.77 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.75 51 2.77 64 2.77 59 2.77 55 2.78 57 2.78 44 2.79 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 63 2.77 57 2.77 48 2.79 46 2.80
44 2.80
60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 62 2.80 44 2.80 42 2.81
41 2.81
61 0.412 0.912 0.237- 62 2.74 50 2.76 56 2.77 57 2.77 63 2.77 64 2.77 38 2.80 45 2.80
39 2.80
62 0.412 0.664 0.236- 66 2.25 61 2.74 64 2.75 63 2.76 41 2.77 45 2.78 53 2.79 60 2.80
43 2.80 49 2.82
63 0.162 0.912 0.237- 57 2.75 62 2.76 53 2.77 61 2.77 59 2.77 54 2.78 47 2.80 46 2.80
45 2.81
64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.80 36 2.81
38 2.81
65 0.544 0.395 0.331- 69 1.16 71 1.35 66 1.85 73 1.88
66 0.453 0.574 0.307- 69 1.00 65 1.85 62 2.25
67 0.253 0.496 0.326- 70 0.98 68 1.56
68 0.111 0.635 0.325- 70 0.98 67 1.56 53 2.71
69 0.443 0.496 0.320- 66 1.00 65 1.16
70 0.156 0.537 0.316- 68 0.98 67 0.98
71 0.591 0.352 0.374- 65 1.35
72 0.338 0.473 0.399-
73 0.458 0.488 0.386- 65 1.88
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660905990 0.663065840 0.000938690
0.411071960 0.912995890 0.000733940
0.411126000 0.663113870 0.001041740
0.161035830 0.913042710 0.000982740
0.911108560 0.412928710 0.001050700
0.911226410 0.162896390 0.001131240
0.661060140 0.413065130 0.000969570
0.161039010 0.163118100 0.000927770
0.911088710 0.913031580 0.001176520
0.910880050 0.663065150 0.000958630
0.660964400 0.913010150 0.000950630
0.161124160 0.663032660 0.001024680
0.661099330 0.162919350 0.001037240
0.411179020 0.412947290 0.001076710
0.411030690 0.162906170 0.001027720
0.161089200 0.412897380 0.000993660
0.744457320 0.746027460 0.079893800
0.744456410 0.495949830 0.079980080
0.494537270 0.746151860 0.079978850
0.994663960 0.495967100 0.079906320
0.494547480 0.996040990 0.079938610
0.244776580 0.246261910 0.080103290
0.244657140 0.996188250 0.079759200
0.994951050 0.246226450 0.080143900
0.494561190 0.496009160 0.080053810
0.244662720 0.745878500 0.079996670
0.244640470 0.495907430 0.079885090
0.994665350 0.745805030 0.079925130
0.744594250 0.246082630 0.080048630
0.744375330 0.996203150 0.080072870
0.494441160 0.246100320 0.080084270
0.994835730 0.995643090 0.080222380
0.328516870 0.328807240 0.157759650
0.077883690 0.578863020 0.157157830
0.078274490 0.328732150 0.157882170
0.827677540 0.578514390 0.157421280
0.578287470 0.079240770 0.157874780
0.578156400 0.828827000 0.157626820
0.328258190 0.078729330 0.157617850
0.827767910 0.829575450 0.157452010
0.578546030 0.578134500 0.157807590
0.579181100 0.328271610 0.157796220
0.328857760 0.578603130 0.157379540
0.828176110 0.328594920 0.157774280
0.327864530 0.829451080 0.157412180
0.077937400 0.078999310 0.157636050
0.078141070 0.829018550 0.157792070
0.827892820 0.079176140 0.157912830
0.413143040 0.409747530 0.235540370
0.412190800 0.160378630 0.236846410
0.160399500 0.410978400 0.235865340
0.662266110 0.161189900 0.237642010
0.161767110 0.662848520 0.235148600
0.910876820 0.912312780 0.236984960
0.909060620 0.662901190 0.235567250
0.661208190 0.912029100 0.236781650
0.161818410 0.160705870 0.236790200
0.910738700 0.411469200 0.236851070
0.911729840 0.161409520 0.236896990
0.663255600 0.410618300 0.237262790
0.411885470 0.911596580 0.236799830
0.412391460 0.664108710 0.235854730
0.161937230 0.912252240 0.236891000
0.661514330 0.661215850 0.236918160
0.543523380 0.395105060 0.330786270
0.453422530 0.573720560 0.307197190
0.253202300 0.495644270 0.326205750
0.110901380 0.635181180 0.324593250
0.443281560 0.495689140 0.319946950
0.156241280 0.537109980 0.315712530
0.590731910 0.351940830 0.373846500
0.338398070 0.472643910 0.398693460
0.458006320 0.487504080 0.385839890
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66090599 0.66306584 0.00093869
0.41107196 0.91299589 0.00073394
0.41112600 0.66311387 0.00104174
0.16103583 0.91304271 0.00098274
0.91110856 0.41292871 0.00105070
0.91122641 0.16289639 0.00113124
0.66106014 0.41306513 0.00096957
0.16103901 0.16311810 0.00092777
0.91108871 0.91303158 0.00117652
0.91088005 0.66306515 0.00095863
0.66096440 0.91301015 0.00095063
0.16112416 0.66303266 0.00102468
0.66109933 0.16291935 0.00103724
0.41117902 0.41294729 0.00107671
0.41103069 0.16290617 0.00102772
0.16108920 0.41289738 0.00099366
0.74445732 0.74602746 0.07989380
0.74445641 0.49594983 0.07998008
0.49453727 0.74615186 0.07997885
0.99466396 0.49596710 0.07990632
0.49454748 0.99604099 0.07993861
0.24477658 0.24626191 0.08010329
0.24465714 0.99618825 0.07975920
0.99495105 0.24622645 0.08014390
0.49456119 0.49600916 0.08005381
0.24466272 0.74587850 0.07999667
0.24464047 0.49590743 0.07988509
0.99466535 0.74580503 0.07992513
0.74459425 0.24608263 0.08004863
0.74437533 0.99620315 0.08007287
0.49444116 0.24610032 0.08008427
0.99483573 0.99564309 0.08022238
0.32851687 0.32880724 0.15775965
0.07788369 0.57886302 0.15715783
0.07827449 0.32873215 0.15788217
0.82767754 0.57851439 0.15742128
0.57828747 0.07924077 0.15787478
0.57815640 0.82882700 0.15762682
0.32825819 0.07872933 0.15761785
0.82776791 0.82957545 0.15745201
0.57854603 0.57813450 0.15780759
0.57918110 0.32827161 0.15779622
0.32885776 0.57860313 0.15737954
0.82817611 0.32859492 0.15777428
0.32786453 0.82945108 0.15741218
0.07793740 0.07899931 0.15763605
0.07814107 0.82901855 0.15779207
0.82789282 0.07917614 0.15791283
0.41314304 0.40974753 0.23554037
0.41219080 0.16037863 0.23684641
0.16039950 0.41097840 0.23586534
0.66226611 0.16118990 0.23764201
0.16176711 0.66284852 0.23514860
0.91087682 0.91231278 0.23698496
0.90906062 0.66290119 0.23556725
0.66120819 0.91202910 0.23678165
0.16181841 0.16070587 0.23679020
0.91073870 0.41146920 0.23685107
0.91172984 0.16140952 0.23689699
0.66325560 0.41061830 0.23726279
0.41188547 0.91159658 0.23679983
0.41239146 0.66410871 0.23585473
0.16193723 0.91225224 0.23689100
0.66151433 0.66121585 0.23691816
0.54352338 0.39510506 0.33078627
0.45342253 0.57372056 0.30719719
0.25320230 0.49564427 0.32620575
0.11090138 0.63518118 0.32459325
0.44328156 0.49568914 0.31994695
0.15624128 0.53710998 0.31571253
0.59073191 0.35194083 0.37384650
0.33839807 0.47264391 0.39869346
0.45800632 0.48750408 0.38583989
position of ions in cartesian coordinates (Angst):
11.00306985 6.36645082 0.02727121
9.61865971 8.76616331 0.02132273
8.23405055 6.36691199 0.03026506
6.84679391 8.76661285 0.02855097
12.39041801 3.96475006 0.03052537
11.00568313 1.56405562 0.03286525
9.61891265 3.96605990 0.02816835
2.68966016 1.56618438 0.02695396
15.16249281 8.76650599 0.03418074
13.77450320 6.36644420 0.02785051
12.38927103 8.76630023 0.02761809
5.46185520 6.36613225 0.02976943
8.23267671 1.56427608 0.03013432
6.84785264 3.96492845 0.03128102
5.46011787 1.56414953 0.02985774
4.07485537 3.96444924 0.02886822
12.38928854 7.16300984 2.32110758
11.00298580 4.76188037 2.32361422
9.61913977 7.16420427 2.32357849
13.77710740 4.76204618 2.32147132
11.00450067 9.56352386 2.32240942
4.07895364 2.36449270 2.32719377
8.23480802 9.56493778 2.31719712
12.39586572 2.36415223 2.32837359
8.23275161 4.76245002 2.32575626
6.84729049 7.16157960 2.32409620
5.46134187 4.76147326 2.32085453
15.16208669 7.16087417 2.32201779
9.61938788 2.36277134 2.32560576
13.77521576 9.56508085 2.32630999
6.84606388 2.36294119 2.32664119
16.54894028 9.55970341 2.33065362
5.46495963 3.15705470 4.58329832
4.07238638 5.55797438 4.56581400
2.69013136 3.15633372 4.58685782
12.38334252 5.55462700 4.57346786
6.85068201 0.76083314 4.58664312
11.00452207 7.95801264 4.57943929
4.07579747 0.75592253 4.57917869
13.77608869 7.96519891 4.57436064
9.61914071 5.55097947 4.58469109
8.24107942 3.15191183 4.58436077
6.85346988 5.55547904 4.57225521
11.00345422 3.15501610 4.58372336
8.23302092 7.96400477 4.57320348
1.30201275 0.75851475 4.57970744
5.46196441 7.95985182 4.58424020
9.61767307 0.76021259 4.58774857
6.85188983 3.93420584 6.84301583
5.45896860 1.53988126 6.88095944
4.05657097 3.94602408 6.85245699
8.23602556 1.54767070 6.90407354
5.46796275 6.36436422 6.83163397
15.15615897 8.75960440 6.88498465
13.75342246 6.36486993 6.84379676
12.38653550 8.75688064 6.87907801
2.68492922 1.54302327 6.87932641
12.37822669 3.95073652 6.88109483
11.00302221 1.54977939 6.88242891
9.62968961 3.94256657 6.89305628
9.61992201 8.75272778 6.87960618
8.25359543 6.37646398 6.85214875
6.85240571 8.75902312 6.88225489
10.99955912 6.34868808 6.88304395
8.21623371 3.79361563 9.61013894
8.20744064 5.50859886 8.92481927
5.55480720 4.75894652 9.47706379
4.75064704 6.09871525 9.43021677
7.66244551 4.75937734 9.29523055
4.70967322 5.15708105 9.17221044
8.50035120 3.37917270 10.86114248
6.37186278 4.53810773 11.58300659
7.78032397 4.68078819 11.20957938
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4620 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4231738E+04 (-0.2538788E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14442.676509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007289 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958199
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404930.08027537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30260387
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00360967
eigenvalues EBANDS = 2476.46231712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.73791870 eV
energy without entropy = 4231.73430903 energy(sigma->0) = 4231.73671548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4333921E+04 (-0.3932327E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14442.676509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007289 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958199
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404930.08027537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30260387
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00036881
eigenvalues EBANDS = -1857.45590943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.18354871 eV
energy without entropy = -102.18391752 energy(sigma->0) = -102.18367165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3229980E+03 (-0.3024561E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14442.676509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007289 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958199
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404930.08027537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30260387
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00769840
eigenvalues EBANDS = -2180.46124902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.18155871 eV
energy without entropy = -425.18925711 energy(sigma->0) = -425.18412484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8597800E+01 (-0.8487382E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14442.676509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007289 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958199
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404930.08027537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30260387
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01206392
eigenvalues EBANDS = -2189.06341457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.77935873 eV
energy without entropy = -433.79142265 energy(sigma->0) = -433.78338004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2907726E+00 (-0.2898467E+00)
number of electron 674.0000009 magnetization 69.7848131
augmentation part 188.7003834 magnetization 54.6186667
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14442.676509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99325E+01 rms(broyden)= 0.99321E+01
rms(prec ) = 0.10000E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958199
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404930.08027537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30260387
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01229122
eigenvalues EBANDS = -2189.35441444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.07013130 eV
energy without entropy = -434.08242252 energy(sigma->0) = -434.07422837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.5573680E+02 (-0.1126571E+02)
number of electron 674.0000010 magnetization 66.5329546
augmentation part 198.4976746 magnetization 47.9639531
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.131328 electrons x Angstroem
Tr[quadrupol] -14433.110243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000505 eV
added-field ion interaction 0.711742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68161E+01 rms(broyden)= 0.68159E+01
rms(prec ) = 0.70217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
1.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36352950
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404197.05007746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.83075342
PAW double counting = 52060.67452498 -50351.85211791
entropy T*S EENTRO = -0.00025871
eigenvalues EBANDS = -2784.83784611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.33333457 eV
energy without entropy = -378.33307586 energy(sigma->0) = -378.33324833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10057
total energy-change (2. order) :-0.1372961E+03 (-0.1729536E+02)
number of electron 674.0000009 magnetization 63.5581793
augmentation part 193.7016361 magnetization 53.1056487
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.870275 electrons x Angstroem
Tr[quadrupol] -14454.431322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.102334 eV
added-field ion interaction -43.617421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92890E+01 rms(broyden)= 0.92887E+01
rms(prec ) = 0.10678E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
1.3834 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.93253763
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404996.31818409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10624911
PAW double counting = 57118.32554477 -55454.77583360
entropy T*S EENTRO = -0.00466860
eigenvalues EBANDS = -2019.43321990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -515.62941696 eV
energy without entropy = -515.62474836 energy(sigma->0) = -515.62786076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10131
total energy-change (2. order) : 0.7922000E+02 (-0.7740948E+01)
number of electron 674.0000010 magnetization 62.1731169
augmentation part 200.1074652 magnetization 49.2660064
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.098455 electrons x Angstroem
Tr[quadrupol] -14446.449550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.128827 eV
added-field ion interaction 67.721982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61648E+01 rms(broyden)= 0.61640E+01
rms(prec ) = 0.78725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
1.6675 0.5200 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.24544763
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404426.11462340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.69316487
PAW double counting = 60222.64079488 -58593.38356062
entropy T*S EENTRO = -0.01159185
eigenvalues EBANDS = -2593.01720492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.40941570 eV
energy without entropy = -436.39782385 energy(sigma->0) = -436.40555175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.2502312E+02 (-0.4251420E+01)
number of electron 674.0000010 magnetization 59.9062506
augmentation part 199.2613807 magnetization 46.5875891
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.462236 electrons x Angstroem
Tr[quadrupol] -14435.988234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.177365 eV
added-field ion interaction -64.769180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73749E+01 rms(broyden)= 0.73744E+01
rms(prec ) = 0.10382E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8089
2.0867 0.7282 0.2997 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.70574727
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404282.88216041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.13514319
PAW double counting = 61010.99655167 -59389.30518871
entropy T*S EENTRO = -0.00788556
eigenvalues EBANDS = -2621.61290508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.43253991 eV
energy without entropy = -461.42465435 energy(sigma->0) = -461.42991139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) : 0.6976606E+02 (-0.4305050E+01)
number of electron 674.0000010 magnetization 57.9230031
augmentation part 201.4145614 magnetization 40.4451671
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.979618 electrons x Angstroem
Tr[quadrupol] -14447.922203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028075 eV
added-field ion interaction 22.846065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41129E+01 rms(broyden)= 0.41125E+01
rms(prec ) = 0.47703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
2.2551 0.7446 0.4027 0.2581 0.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.47028191
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404486.48208842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.67638605
PAW double counting = 62037.28443740 -60424.92011653
entropy T*S EENTRO = 0.01459117
eigenvalues EBANDS = -2427.24812713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.66647784 eV
energy without entropy = -391.68106901 energy(sigma->0) = -391.67134157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9650
total energy-change (2. order) : 0.1597818E+02 (-0.7463146E+00)
number of electron 674.0000010 magnetization 56.8188969
augmentation part 201.1564981 magnetization 41.4022426
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.258972 electrons x Angstroem
Tr[quadrupol] -14447.555766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001962 eV
added-field ion interaction 5.266903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24900E+01 rms(broyden)= 0.24900E+01
rms(prec ) = 0.28296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
1.9926 0.8115 0.8115 0.3020 0.3020 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.91723343
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404528.29201622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.53948861
PAW double counting = 62545.79043830 -60936.04595276
entropy T*S EENTRO = -0.00266328
eigenvalues EBANDS = -2349.13298366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.68829784 eV
energy without entropy = -375.68563456 energy(sigma->0) = -375.68741008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.1190635E+01 (-0.4665856E+00)
number of electron 674.0000010 magnetization 55.8920286
augmentation part 201.0546499 magnetization 40.5558330
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.166810 electrons x Angstroem
Tr[quadrupol] -14445.322660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000814 eV
added-field ion interaction 1.401740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20136E+01 rms(broyden)= 0.20135E+01
rms(prec ) = 0.22827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6735
1.9239 0.8634 0.8634 0.4269 0.1059 0.2654 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05321803
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404497.15194200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.53515371
PAW double counting = 61972.59948201 -60354.81990128
entropy T*S EENTRO = -0.00928254
eigenvalues EBANDS = -2384.24254885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.49766320 eV
energy without entropy = -374.48838066 energy(sigma->0) = -374.49456902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10138
total energy-change (2. order) : 0.2811622E+00 (-0.1846941E+00)
number of electron 674.0000010 magnetization 54.6876465
augmentation part 200.8980521 magnetization 38.5101887
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.021791 electrons x Angstroem
Tr[quadrupol] -14444.968576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.183112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12480E+01 rms(broyden)= 0.12480E+01
rms(prec ) = 0.12908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6661
1.9633 0.9255 0.9255 0.6248 0.2866 0.2866 0.1059 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83539104
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404493.54134871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.84660869
PAW double counting = 61897.40979472 -60277.99786830
entropy T*S EENTRO = -0.00893153
eigenvalues EBANDS = -2386.29830462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.21650099 eV
energy without entropy = -374.20756946 energy(sigma->0) = -374.21352381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.2920705E+01 (-0.1005133E+00)
number of electron 674.0000010 magnetization 53.1544997
augmentation part 200.8567494 magnetization 36.9918948
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.158186 electrons x Angstroem
Tr[quadrupol] -14444.965956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000732 eV
added-field ion interaction -2.745180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11183E+01 rms(broyden)= 0.11183E+01
rms(prec ) = 0.12002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6467
1.9852 0.9864 0.9864 0.6101 0.1059 0.3309 0.3309 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90638076
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404503.24774709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36578819
PAW double counting = 61965.15652463 -60345.83674323
entropy T*S EENTRO = -0.01639558
eigenvalues EBANDS = -2374.00317120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.13720580 eV
energy without entropy = -377.12081022 energy(sigma->0) = -377.13174061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10473
total energy-change (2. order) :-0.3802721E+01 (-0.9378568E-01)
number of electron 674.0000010 magnetization 50.2159373
augmentation part 200.7222653 magnetization 34.0444889
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.201685 electrons x Angstroem
Tr[quadrupol] -14445.511512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001190 eV
added-field ion interaction -4.703573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10680E+01 rms(broyden)= 0.10680E+01
rms(prec ) = 0.11644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
2.0111 1.2131 1.2131 0.6959 0.6959 0.1059 0.3636 0.2807 0.2807 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.94752968
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404528.05632427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07503502
PAW double counting = 61979.30324741 -60359.23921356
entropy T*S EENTRO = -0.00417442
eigenvalues EBANDS = -2349.50418440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93992683 eV
energy without entropy = -380.93575241 energy(sigma->0) = -380.93853536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11687
total energy-change (2. order) :-0.6591810E+01 (-0.2483908E+00)
number of electron 674.0000010 magnetization 47.5894657
augmentation part 200.3770476 magnetization 32.2279356
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.023595 electrons x Angstroem
Tr[quadrupol] -14446.939975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.550261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10816E+01 rms(broyden)= 0.10816E+01
rms(prec ) = 0.11700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7304
2.0749 1.4022 1.4022 0.9337 0.5687 0.5263 0.1059 0.2910 0.2910 0.2258
0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10201479
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404577.50345048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.24586564
PAW double counting = 61923.38113488 -60301.29156074
entropy T*S EENTRO = -0.00249266
eigenvalues EBANDS = -2309.00140603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.53173688 eV
energy without entropy = -387.52924422 energy(sigma->0) = -387.53090599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10869
total energy-change (2. order) :-0.3848133E+01 (-0.9547510E-01)
number of electron 674.0000010 magnetization 45.8816819
augmentation part 200.2182509 magnetization 31.0151416
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.069606 electrons x Angstroem
Tr[quadrupol] -14447.587585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 1.623305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90873E+00 rms(broyden)= 0.90872E+00
rms(prec ) = 0.10350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
2.0908 1.4392 1.4392 0.9556 0.5120 0.5120 0.5100 0.1059 0.2850 0.2850
0.2483 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27545592
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404603.57028185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.89269357
PAW double counting = 61907.67139852 -60284.80049310
entropy T*S EENTRO = -0.00533695
eigenvalues EBANDS = -2287.38146398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.37987016 eV
energy without entropy = -391.37453321 energy(sigma->0) = -391.37809117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.1121012E+01 (-0.4047388E-01)
number of electron 674.0000010 magnetization 42.8041918
augmentation part 200.1588030 magnetization 28.2962293
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.008814 electrons x Angstroem
Tr[quadrupol] -14447.573381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.205560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73259E+00 rms(broyden)= 0.73258E+00
rms(prec ) = 0.77501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7406
2.0710 2.0710 0.9443 0.9443 0.8110 0.8110 0.5835 0.1059 0.2875 0.2875
0.2753 0.2304 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85785065
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404608.15592211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.35569477
PAW double counting = 61877.60454908 -60254.34165954
entropy T*S EENTRO = -0.00664978
eigenvalues EBANDS = -2282.35290323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.50088245 eV
energy without entropy = -392.49423267 energy(sigma->0) = -392.49866585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.3576989E+01 (-0.1014683E+00)
number of electron 674.0000010 magnetization 40.9240582
augmentation part 200.0985580 magnetization 27.3658023
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.081752 electrons x Angstroem
Tr[quadrupol] -14447.556384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -1.418733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65288E+00 rms(broyden)= 0.65286E+00
rms(prec ) = 0.70346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
2.2542 2.2542 0.8787 0.8787 0.8918 0.8918 0.5472 0.1059 0.3667 0.2907
0.2907 0.2577 0.2194 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23336382
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404610.99833424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.17901517
PAW double counting = 61751.56667248 -60126.96245126
entropy T*S EENTRO = -0.00938082
eigenvalues EBANDS = -2280.62491391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.07787103 eV
energy without entropy = -396.06849021 energy(sigma->0) = -396.07474409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11108
total energy-change (2. order) :-0.2219838E+01 (-0.4620192E-01)
number of electron 674.0000010 magnetization 40.1067407
augmentation part 200.0622152 magnetization 27.2812008
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.114907 electrons x Angstroem
Tr[quadrupol] -14447.605452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction -4.736815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58976E+00 rms(broyden)= 0.58976E+00
rms(prec ) = 0.62611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
2.2474 2.2474 0.8805 0.8805 0.9278 0.9278 0.4871 0.3801 0.1059 0.2975
0.2975 0.2582 0.2282 0.2181 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91509091
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404614.28556752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.61723565
PAW double counting = 61681.06309644 -60055.74551977
entropy T*S EENTRO = -0.01783465
eigenvalues EBANDS = -2275.38236735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.29770857 eV
energy without entropy = -398.27987392 energy(sigma->0) = -398.29176369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10510
total energy-change (2. order) :-0.8232571E+00 (-0.9388576E-02)
number of electron 674.0000010 magnetization 36.4430744
augmentation part 200.0576791 magnetization 24.0036535
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.118434 electrons x Angstroem
Tr[quadrupol] -14447.666938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction -5.942318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56314E+00 rms(broyden)= 0.56314E+00
rms(prec ) = 0.58632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
2.3048 2.3048 1.1568 1.1568 1.0111 1.0111 0.5633 0.5633 0.5833 0.1059
0.2890 0.2890 0.3116 0.2513 0.2151 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.70956412
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404614.55434696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.93896652
PAW double counting = 61676.17134105 -60050.91683779
entropy T*S EENTRO = -0.02158063
eigenvalues EBANDS = -2273.98622972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.12096569 eV
energy without entropy = -399.09938507 energy(sigma->0) = -399.11377215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12783
total energy-change (2. order) :-0.3136836E+01 (-0.9451005E-01)
number of electron 674.0000010 magnetization 31.2886618
augmentation part 200.0497441 magnetization 20.4304311
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.105615 electrons x Angstroem
Tr[quadrupol] -14448.098278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction -4.984010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54245E+00 rms(broyden)= 0.54244E+00
rms(prec ) = 0.55799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
3.6547 1.9550 1.3978 1.3978 0.9948 0.9948 0.6798 0.6057 0.6057 0.1059
0.3471 0.2898 0.2898 0.2687 0.2431 0.2047 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.66795595
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404615.16118040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.39819919
PAW double counting = 61682.87857602 -60058.28413898
entropy T*S EENTRO = -0.01707401
eigenvalues EBANDS = -2274.27829738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.25780188 eV
energy without entropy = -402.24072788 energy(sigma->0) = -402.25211055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13825
total energy-change (2. order) :-0.3748040E+01 (-0.1514169E+00)
number of electron 674.0000010 magnetization 26.5292884
augmentation part 199.9956152 magnetization 17.6754240
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.098840 electrons x Angstroem
Tr[quadrupol] -14448.385799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -4.664284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53567E+00 rms(broyden)= 0.53565E+00
rms(prec ) = 0.56022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9197
5.2614 2.0235 1.4992 1.4992 0.9465 0.9465 0.7342 0.6515 0.6515 0.4547
0.1059 0.3186 0.2871 0.2871 0.2496 0.2245 0.2072 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98772278
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404610.52674869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.37853178
PAW double counting = 61663.27885490 -60039.29688737
entropy T*S EENTRO = -0.01794596
eigenvalues EBANDS = -2279.34752692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.00584178 eV
energy without entropy = -405.98789582 energy(sigma->0) = -405.99985980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13509
total energy-change (2. order) :-0.3186306E+01 (-0.1111376E+00)
number of electron 674.0000010 magnetization 22.0201863
augmentation part 199.9469761 magnetization 15.2070904
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.104511 electrons x Angstroem
Tr[quadrupol] -14448.376826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction -4.308274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60039E+00 rms(broyden)= 0.60038E+00
rms(prec ) = 0.63803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
6.6342 2.0322 1.5727 1.5727 0.9883 0.9883 0.6695 0.6695 0.6857 0.4475
0.1059 0.3692 0.2887 0.2887 0.2593 0.2593 0.2148 0.2058 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.34369941
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404595.95197708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71264776
PAW double counting = 61602.20020660 -59978.41105779
entropy T*S EENTRO = -0.02954267
eigenvalues EBANDS = -2294.59428179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.19214785 eV
energy without entropy = -409.16260518 energy(sigma->0) = -409.18230029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12595
total energy-change (2. order) :-0.1899224E+01 (-0.6694761E-01)
number of electron 674.0000010 magnetization 21.0485377
augmentation part 199.9553569 magnetization 16.3689480
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.113190 electrons x Angstroem
Tr[quadrupol] -14448.196355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -4.328327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60735E+00 rms(broyden)= 0.60734E+00
rms(prec ) = 0.63968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
6.7044 2.0269 1.5832 1.5832 0.9985 0.9985 0.6719 0.6719 0.6751 0.3995
0.3995 0.1059 0.2887 0.2887 0.2595 0.2595 0.2151 0.2060 0.1872 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32359080
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404576.38044437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93616419
PAW double counting = 61550.54976327 -59927.09842808
entropy T*S EENTRO = -0.02535101
eigenvalues EBANDS = -2313.93482487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09137234 eV
energy without entropy = -411.06602133 energy(sigma->0) = -411.08292201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) :-0.6239173E+00 (-0.3742106E-02)
number of electron 674.0000010 magnetization 21.7765011
augmentation part 199.9554201 magnetization 17.6145528
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.110917 electrons x Angstroem
Tr[quadrupol] -14448.136080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction -3.910497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61411E+00 rms(broyden)= 0.61410E+00
rms(prec ) = 0.64571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
6.5643 2.0257 1.5401 1.5401 0.9697 0.9697 0.6648 0.6691 0.6691 0.6589
0.4726 0.4726 0.1059 0.2916 0.2916 0.2974 0.2641 0.2375 0.2120 0.2052
0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74143567
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404571.28396031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29745137
PAW double counting = 61544.77422756 -59921.46148121
entropy T*S EENTRO = -0.02022973
eigenvalues EBANDS = -2319.30089069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.71528962 eV
energy without entropy = -411.69505988 energy(sigma->0) = -411.70854637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.1408217E+00 (-0.1104657E-02)
number of electron 674.0000010 magnetization 23.8129872
augmentation part 199.9611525 magnetization 19.2300445
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.112377 electrons x Angstroem
Tr[quadrupol] -14448.194348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction -3.961971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59481E+00 rms(broyden)= 0.59481E+00
rms(prec ) = 0.62424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
6.3542 1.8453 2.0079 1.5220 1.5220 0.9814 0.9814 0.6685 0.6685 0.6549
0.5410 0.5410 0.1059 0.3380 0.3380 0.2874 0.2874 0.2503 0.2503 0.2125
0.2055 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.68995220
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404575.07705233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44034317
PAW double counting = 61551.49888610 -59928.13664439
entropy T*S EENTRO = -0.02536330
eigenvalues EBANDS = -2315.50274709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57446793 eV
energy without entropy = -411.54910463 energy(sigma->0) = -411.56601350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10937
total energy-change (2. order) : 0.2661370E+00 (-0.3501184E-02)
number of electron 674.0000010 magnetization 26.7210320
augmentation part 199.9635729 magnetization 20.9654418
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.110351 electrons x Angstroem
Tr[quadrupol] -14448.317480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction -3.890531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55746E+00 rms(broyden)= 0.55745E+00
rms(prec ) = 0.58231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0024
6.2573 3.5266 1.9898 1.5377 1.5377 1.0307 1.0307 0.6669 0.6669 0.6693
0.6393 0.6393 0.4555 0.1059 0.3376 0.2891 0.2891 0.2868 0.2575 0.2443
0.2121 0.2055 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.76140493
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404581.84073040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75841004
PAW double counting = 61578.86866958 -59955.61386376
entropy T*S EENTRO = -0.03216313
eigenvalues EBANDS = -2308.74821592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30833093 eV
energy without entropy = -411.27616780 energy(sigma->0) = -411.29760989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) : 0.8332556E-01 (-0.5951159E-02)
number of electron 674.0000010 magnetization 33.0060465
augmentation part 199.9803558 magnetization 25.5738618
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.107274 electrons x Angstroem
Tr[quadrupol] -14448.348700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -3.782048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52310E+00 rms(broyden)= 0.52309E+00
rms(prec ) = 0.54869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1217
6.3421 6.5310 1.9302 1.6230 1.6230 1.1238 1.1238 0.7493 0.7493 0.6350
0.6350 0.6660 0.5341 0.1059 0.3618 0.2891 0.2891 0.3052 0.2565 0.2461
0.1792 0.2128 0.2049 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86990785
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404583.57628522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99275252
PAW double counting = 61611.64497753 -59988.76126353
entropy T*S EENTRO = -0.02642873
eigenvalues EBANDS = -2306.90682350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22500537 eV
energy without entropy = -411.19857664 energy(sigma->0) = -411.21619579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14861
total energy-change (2. order) : 0.4943429E+00 (-0.2883050E-01)
number of electron 674.0000010 magnetization 35.9668496
augmentation part 200.0482041 magnetization 26.0847014
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.107257 electrons x Angstroem
Tr[quadrupol] -14448.173282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -3.781454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63615E+00 rms(broyden)= 0.63614E+00
rms(prec ) = 0.65488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
7.5683 6.2205 1.8720 1.6616 1.6616 1.1280 1.1280 0.7547 0.7547 0.6351
0.6351 0.6458 0.5334 0.1059 0.3723 0.2893 0.2893 0.3047 0.2591 0.2450
0.2058 0.2106 0.2174 0.1792 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.87050178
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404574.36278175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99525413
PAW double counting = 61670.41837757 -60048.62388976
entropy T*S EENTRO = -0.00339091
eigenvalues EBANDS = -2315.56289127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73066249 eV
energy without entropy = -410.72727158 energy(sigma->0) = -410.72953219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) : 0.4543114E+00 (-0.4081885E-02)
number of electron 674.0000010 magnetization 25.6969342
augmentation part 200.0525179 magnetization 15.4564211
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.113806 electrons x Angstroem
Tr[quadrupol] -14448.190410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -4.012351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78105E+00 rms(broyden)= 0.78104E+00
rms(prec ) = 0.79593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0342
7.9617 3.3785 2.0624 1.6073 1.6073 1.0156 1.1410 1.1410 0.7168 0.7168
0.7081 0.6395 0.6395 0.5726 0.4137 0.1059 0.2888 0.2888 0.3144 0.2904
0.2490 0.2490 0.2121 0.2055 0.1793 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63956241
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404575.47205403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67399892
PAW double counting = 61703.79428678 -60082.35702584
entropy T*S EENTRO = 0.00604170
eigenvalues EBANDS = -2314.09931874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27635108 eV
energy without entropy = -410.28239278 energy(sigma->0) = -410.27836498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15126
total energy-change (2. order) :-0.1993700E+01 (-0.3725826E-01)
number of electron 674.0000010 magnetization 18.9071737
augmentation part 200.0654850 magnetization 11.2473982
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.092009 electrons x Angstroem
Tr[quadrupol] -14447.663604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -3.243868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46070E+00 rms(broyden)= 0.46068E+00
rms(prec ) = 0.46952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
10.8633 2.2646 2.2646 2.0150 1.6954 1.6954 1.1956 1.1956 0.7311 0.7311
0.7035 0.7035 0.6076 0.6076 0.5262 0.1059 0.3513 0.2887 0.2887 0.3158
0.2801 0.2551 0.2462 0.2122 0.2055 0.1791 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40817652
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404546.65005299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00824376
PAW double counting = 61578.10510045 -59955.92619113
entropy T*S EENTRO = -0.01832476
eigenvalues EBANDS = -2343.73516115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27005158 eV
energy without entropy = -412.25172682 energy(sigma->0) = -412.26394333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14557
total energy-change (2. order) :-0.3166410E+00 (-0.2055781E-01)
number of electron 674.0000010 magnetization 12.4880603
augmentation part 200.0639189 magnetization 8.1549084
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.055480 electrons x Angstroem
Tr[quadrupol] -14446.980940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -1.955983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55365E+00 rms(broyden)= 0.55362E+00
rms(prec ) = 0.56168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
13.5152 2.3761 2.3761 2.0015 1.7205 1.7205 1.2419 1.2419 0.7462 0.7462
0.7200 0.7200 0.5806 0.5806 0.4686 0.4686 0.1059 0.3483 0.2891 0.2891
0.2994 0.2687 0.2482 0.2482 0.2122 0.2055 0.1791 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69621992
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404514.32053192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33790658
PAW double counting = 61543.88409229 -59921.84935623
entropy T*S EENTRO = -0.02863211
eigenvalues EBANDS = -2376.84454884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58669260 eV
energy without entropy = -412.55806048 energy(sigma->0) = -412.57714856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14162
total energy-change (2. order) :-0.9380268E+00 (-0.1851243E-01)
number of electron 674.0000010 magnetization 6.3105404
augmentation part 200.0668874 magnetization 4.4352183
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.006348 electrons x Angstroem
Tr[quadrupol] -14446.306493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.432180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50486E+00 rms(broyden)= 0.50485E+00
rms(prec ) = 0.51288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
16.7823 2.2985 2.2985 2.0268 1.6969 1.6969 1.2941 1.2941 0.7548 0.7548
0.7215 0.7215 0.5959 0.5959 0.5381 0.5381 0.1059 0.3538 0.2890 0.2890
0.3002 0.2778 0.2483 0.2483 0.2055 0.2121 0.2103 0.1791 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22011150
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404484.61322741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18401387
PAW double counting = 61519.55682247 -59897.70944789
entropy T*S EENTRO = 0.00868853
eigenvalues EBANDS = -2407.70983817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52471938 eV
energy without entropy = -413.53340791 energy(sigma->0) = -413.52761556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13198
total energy-change (2. order) :-0.7531005E+00 (-0.1210584E-01)
number of electron 674.0000010 magnetization 3.9978415
augmentation part 200.0974635 magnetization 2.9919254
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.026049 electrons x Angstroem
Tr[quadrupol] -14445.687916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.229244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25121E+00 rms(broyden)= 0.25120E+00
rms(prec ) = 0.26005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
17.3019 2.2787 2.2787 2.0291 1.6848 1.6848 1.3068 1.3068 0.7580 0.7580
0.7179 0.7179 0.6013 0.6013 0.5331 0.5331 0.1059 0.3526 0.2891 0.2891
0.2989 0.2700 0.2433 0.2433 0.2054 0.2127 0.2155 0.1791 0.1843 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88151635
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404458.73243114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28163422
PAW double counting = 61490.13487132 -59868.35301335
entropy T*S EENTRO = 0.01353318
eigenvalues EBANDS = -2435.04208815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27781984 eV
energy without entropy = -414.29135302 energy(sigma->0) = -414.28233090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10753
total energy-change (2. order) :-0.6726518E-01 (-0.2107914E-02)
number of electron 674.0000010 magnetization 3.8579959
augmentation part 200.1116389 magnetization 3.2329886
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.036852 electrons x Angstroem
Tr[quadrupol] -14445.437900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.299235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18530E+00 rms(broyden)= 0.18530E+00
rms(prec ) = 0.18955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
17.2921 2.3330 2.3330 1.9888 1.6922 1.6922 1.2937 1.2937 0.7506 0.7506
0.7200 0.7200 0.5889 0.5889 0.4739 0.4739 0.4929 0.4929 0.1059 0.3453
0.2890 0.2890 0.3026 0.2680 0.2489 0.2489 0.2122 0.2055 0.1827 0.1792
0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95148771
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404447.96891088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15504178
PAW double counting = 61483.42039204 -59861.66169762
entropy T*S EENTRO = 0.00375409
eigenvalues EBANDS = -2445.78330987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34508502 eV
energy without entropy = -414.34883912 energy(sigma->0) = -414.34633639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) :-0.1311963E-01 (-0.5709652E-03)
number of electron 674.0000010 magnetization 2.9017058
augmentation part 200.1204114 magnetization 2.3478498
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.037484 electrons x Angstroem
Tr[quadrupol] -14445.266734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.097849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16919E+00 rms(broyden)= 0.16919E+00
rms(prec ) = 0.17402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
19.4417 2.1355 2.1355 1.9357 1.9357 1.5383 1.5383 1.6190 1.0070 1.0070
0.6807 0.6807 0.6833 0.6833 0.6043 0.6043 0.5744 0.5744 0.1059 0.3570
0.2889 0.2889 0.3071 0.2981 0.2544 0.2544 0.2466 0.2122 0.2055 0.1791
0.1829 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75010041
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404443.55544813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13053622
PAW double counting = 61498.13925105 -59876.47196774
entropy T*S EENTRO = 0.00315592
eigenvalues EBANDS = -2449.89199010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35820466 eV
energy without entropy = -414.36136058 energy(sigma->0) = -414.35925663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12407
total energy-change (2. order) :-0.4289580E+00 (-0.2582119E-02)
number of electron 674.0000010 magnetization 0.9755207
augmentation part 200.1616988 magnetization 0.7079805
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.066138 electrons x Angstroem
Tr[quadrupol] -14444.510369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 1.345107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11983E+00 rms(broyden)= 0.11983E+00
rms(prec ) = 0.12512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
21.5239 2.2845 2.2845 1.8892 1.8892 1.6845 1.6845 1.4451 1.0620 1.0620
0.7090 0.7090 0.6394 0.6394 0.6453 0.6453 0.6437 0.5503 0.1059 0.3875
0.3410 0.2889 0.2889 0.3081 0.2854 0.2536 0.2479 0.2479 0.2122 0.2055
0.1791 0.1830 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99727124
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404418.83812778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56797534
PAW double counting = 61548.50513550 -59927.34188775
entropy T*S EENTRO = 0.00039995
eigenvalues EBANDS = -2474.21608682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78716261 eV
energy without entropy = -414.78756256 energy(sigma->0) = -414.78729592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12233
total energy-change (2. order) :-0.2308474E+00 (-0.2425027E-02)
number of electron 674.0000010 magnetization 0.4647901
augmentation part 200.1985179 magnetization 0.6009667
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.110412 electrons x Angstroem
Tr[quadrupol] -14444.005586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction 5.210418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11084E+00 rms(broyden)= 0.11084E+00
rms(prec ) = 0.11701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
22.0955 2.3428 2.3428 1.9053 1.9053 1.6500 1.6500 1.4956 1.1239 1.1239
0.7734 0.7734 0.6704 0.6704 0.6455 0.5976 0.5976 0.5129 0.5129 0.1059
0.3599 0.2889 0.2889 0.3157 0.2933 0.2689 0.2055 0.2122 0.2496 0.2496
0.2415 0.1791 0.1830 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.86235405
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404394.49359385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19310362
PAW double counting = 61550.80402866 -59929.86209388
entropy T*S EENTRO = 0.00009644
eigenvalues EBANDS = -2502.06006281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01801004 eV
energy without entropy = -415.01810648 energy(sigma->0) = -415.01804219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.1942794E+00 (-0.9336923E-03)
number of electron 674.0000010 magnetization 0.1134310
augmentation part 200.2043581 magnetization 0.3368463
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.127665 electrons x Angstroem
Tr[quadrupol] -14443.830999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000477 eV
added-field ion interaction 7.929084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10901E+00 rms(broyden)= 0.10901E+00
rms(prec ) = 0.11577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
22.4646 2.4001 2.4001 1.9250 1.9250 1.5911 1.5911 1.6263 1.1807 1.1807
0.8340 0.8340 0.6738 0.6738 0.6577 0.5843 0.5843 0.5726 0.5726 0.1059
0.3725 0.3346 0.2889 0.2889 0.2954 0.2954 0.2528 0.2528 0.2458 0.2122
0.2055 0.1791 0.1830 0.1924 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.58089980
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404384.46124812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95511551
PAW double counting = 61544.34423435 -59923.34958986
entropy T*S EENTRO = 0.00067700
eigenvalues EBANDS = -2514.82053585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21228945 eV
energy without entropy = -415.21296645 energy(sigma->0) = -415.21251511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11390
total energy-change (2. order) :-0.1903156E+00 (-0.1291533E-02)
number of electron 674.0000010 magnetization 0.3319900
augmentation part 200.2017878 magnetization 0.6130066
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.127078 electrons x Angstroem
Tr[quadrupol] -14443.463642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction 8.271780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87829E-01 rms(broyden)= 0.87828E-01
rms(prec ) = 0.90345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
22.7108 2.4802 2.4802 1.9328 1.9328 1.8648 1.5476 1.5476 1.0966 1.0966
0.9186 0.9186 0.7800 0.6651 0.6651 0.6038 0.6038 0.6005 0.6005 0.4962
0.1059 0.3639 0.2889 0.2889 0.3173 0.3116 0.2778 0.2523 0.2474 0.2474
0.2122 0.2055 0.1791 0.1830 0.1663 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.92360018
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404373.47672182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74167144
PAW double counting = 61536.87718240 -59915.70239348
entropy T*S EENTRO = 0.00072123
eigenvalues EBANDS = -2526.30482276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40260509 eV
energy without entropy = -415.40332632 energy(sigma->0) = -415.40284550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11681
total energy-change (2. order) :-0.1273957E+00 (-0.1474885E-02)
number of electron 674.0000010 magnetization 0.4163018
augmentation part 200.1897930 magnetization 0.6347680
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.119906 electrons x Angstroem
Tr[quadrupol] -14443.101572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction 7.804935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65885E-01 rms(broyden)= 0.65884E-01
rms(prec ) = 0.67800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
22.9443 2.4470 2.4470 1.9368 1.9368 2.1334 1.4905 1.4905 1.2565 1.0902
1.0902 0.7692 0.7692 0.6743 0.6743 0.6586 0.6586 0.6085 0.6085 0.5438
0.1059 0.3752 0.3439 0.2889 0.2889 0.3053 0.2976 0.2705 0.2517 0.2477
0.2465 0.2122 0.2055 0.1791 0.1830 0.1662 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.45680712
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404364.03034911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61279338
PAW double counting = 61535.17799932 -59913.79441058
entropy T*S EENTRO = -0.00067194
eigenvalues EBANDS = -2535.49032672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53000079 eV
energy without entropy = -415.52932886 energy(sigma->0) = -415.52977681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) :-0.6073179E-01 (-0.6771395E-03)
number of electron 674.0000010 magnetization 0.4751951
augmentation part 200.1820528 magnetization 0.6418125
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.117152 electrons x Angstroem
Tr[quadrupol] -14442.846529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction 7.276185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54391E-01 rms(broyden)= 0.54390E-01
rms(prec ) = 0.57349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
23.0951 2.7264 2.3058 2.3058 1.9411 1.9411 1.6826 1.5017 1.5017 1.0934
1.0934 0.7681 0.7681 0.6638 0.6638 0.6830 0.6830 0.5956 0.5956 0.6350
0.5490 0.1059 0.3694 0.3365 0.2889 0.2889 0.3080 0.2861 0.2055 0.2122
0.2591 0.2528 0.2478 0.2439 0.1791 0.1830 0.1661 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.92807626
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404357.15705205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55029824
PAW double counting = 61531.73931328 -59910.23367368
entropy T*S EENTRO = -0.00085313
eigenvalues EBANDS = -2541.95499923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59073258 eV
energy without entropy = -415.58987945 energy(sigma->0) = -415.59044820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11531
total energy-change (2. order) :-0.4601762E-01 (-0.7959774E-03)
number of electron 674.0000010 magnetization 0.5655054
augmentation part 200.1818000 magnetization 0.6802540
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.114407 electrons x Angstroem
Tr[quadrupol] -14442.520923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction 6.764332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50604E-01 rms(broyden)= 0.50603E-01
rms(prec ) = 0.54747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
23.2145 3.5578 2.1884 2.1884 1.9399 1.9399 1.8532 1.5579 1.5579 1.1444
1.1444 0.8171 0.8171 0.8023 0.6580 0.6580 0.6589 0.6589 0.5976 0.5976
0.5548 0.1059 0.3930 0.3616 0.2889 0.2889 0.3183 0.3041 0.2862 0.2055
0.2122 0.2538 0.2538 0.2462 0.2434 0.1791 0.1830 0.1672 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.41624147
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404347.70422181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48656840
PAW double counting = 61531.61841071 -59910.07624623
entropy T*S EENTRO = -0.00092256
eigenvalues EBANDS = -2550.91473791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63675020 eV
energy without entropy = -415.63582764 energy(sigma->0) = -415.63644268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12177
total energy-change (2. order) :-0.2147456E-01 (-0.1201304E-02)
number of electron 674.0000010 magnetization 0.3645774
augmentation part 200.1869365 magnetization 0.4172551
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.104237 electrons x Angstroem
Tr[quadrupol] -14442.071083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction 5.852002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40028E-01 rms(broyden)= 0.40028E-01
rms(prec ) = 0.41373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
23.3371 4.1136 2.2204 2.2204 1.9396 1.9396 1.8735 1.5956 1.5956 1.1770
1.1770 0.8514 0.8514 0.8193 0.6722 0.6722 0.6935 0.6935 0.6002 0.6002
0.5851 0.5332 0.1059 0.3685 0.3590 0.2889 0.2889 0.3086 0.3086 0.2820
0.2055 0.2122 0.2526 0.2503 0.2491 0.2427 0.1791 0.1830 0.1672 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.50397708
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404334.82815264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43435092
PAW double counting = 61534.71041295 -59913.16340499
entropy T*S EENTRO = -0.00118350
eigenvalues EBANDS = -2562.85238229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65822476 eV
energy without entropy = -415.65704126 energy(sigma->0) = -415.65783026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11676
total energy-change (2. order) :-0.1064930E+00 (-0.5955107E-03)
number of electron 674.0000010 magnetization -0.0314635
augmentation part 200.1873289 magnetization 0.0080503
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.090292 electrons x Angstroem
Tr[quadrupol] -14441.755980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction 4.799694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29768E-01 rms(broyden)= 0.29767E-01
rms(prec ) = 0.32055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
23.4958 5.1914 2.3305 2.3305 1.9413 1.9413 1.7503 1.5631 1.5631 1.3413
1.0775 1.0775 1.0135 0.7857 0.7857 0.6778 0.6778 0.6679 0.6679 0.5978
0.5978 0.5635 0.4330 0.1059 0.3678 0.3373 0.2889 0.2889 0.3078 0.3023
0.2802 0.2055 0.2122 0.2521 0.2521 0.2471 0.2427 0.1791 0.1830 0.1672
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.45174795
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404325.92789125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31716567
PAW double counting = 61529.96019291 -59908.35794543
entropy T*S EENTRO = -0.00084231
eigenvalues EBANDS = -2570.74530303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76471776 eV
energy without entropy = -415.76387546 energy(sigma->0) = -415.76443699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12176
total energy-change (2. order) :-0.9627022E-01 (-0.8682994E-03)
number of electron 674.0000010 magnetization -0.1944761
augmentation part 200.1838613 magnetization -0.1400412
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.070551 electrons x Angstroem
Tr[quadrupol] -14441.441402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 3.329320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37028E-01 rms(broyden)= 0.37027E-01
rms(prec ) = 0.39289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
23.6107 7.3175 1.9423 1.9423 2.2090 2.2090 1.9066 1.9066 1.5482 1.5482
1.0871 1.0871 1.0849 0.8007 0.8007 0.6715 0.6715 0.5977 0.5977 0.6628
0.6253 0.6253 0.5407 0.1059 0.3808 0.3673 0.2889 0.2889 0.3262 0.3008
0.3008 0.2764 0.2055 0.2122 0.2529 0.2509 0.2478 0.2425 0.1791 0.1830
0.1672 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.98146673
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404317.63753724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21786134
PAW double counting = 61523.61863021 -59901.93666955
entropy T*S EENTRO = -0.00047230
eigenvalues EBANDS = -2577.64242490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86098798 eV
energy without entropy = -415.86051569 energy(sigma->0) = -415.86083055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11161
total energy-change (2. order) :-0.1025310E+00 (-0.2689451E-03)
number of electron 674.0000010 magnetization -0.2670611
augmentation part 200.1827486 magnetization -0.1935504
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.062111 electrons x Angstroem
Tr[quadrupol] -14441.269798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 2.745738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30026E-01 rms(broyden)= 0.30026E-01
rms(prec ) = 0.31748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
23.8306 8.5733 2.3196 2.3196 1.9392 1.9392 2.1102 1.6963 1.5576 1.5576
1.1011 1.1011 1.1768 0.8230 0.8230 0.6700 0.6700 0.5986 0.5986 0.6703
0.6438 0.6438 0.5475 0.4583 0.1059 0.3667 0.3667 0.2889 0.2889 0.3148
0.3074 0.2929 0.2751 0.2055 0.2122 0.2520 0.2520 0.2472 0.2424 0.1830
0.1791 0.1672 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.39791763
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404313.16711390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10920797
PAW double counting = 61529.49002791 -59907.83625940
entropy T*S EENTRO = -0.00063680
eigenvalues EBANDS = -2581.49482011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96351898 eV
energy without entropy = -415.96288218 energy(sigma->0) = -415.96330671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10617
total energy-change (2. order) :-0.6668735E-01 (-0.7054757E-04)
number of electron 674.0000010 magnetization -0.3066970
augmentation part 200.1855401 magnetization -0.2176084
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.057351 electrons x Angstroem
Tr[quadrupol] -14441.199231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 2.364204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20592E-01 rms(broyden)= 0.20591E-01
rms(prec ) = 0.21979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
24.1356 9.7857 2.5208 2.5208 2.2250 1.9382 1.9382 1.5700 1.5700 1.3641
1.3641 1.1188 1.1188 0.8297 0.8297 0.6746 0.6746 0.7075 0.7075 0.5979
0.5979 0.6326 0.6326 0.5483 0.1059 0.3742 0.3742 0.2889 0.2889 0.3261
0.3043 0.3043 0.2782 0.2055 0.2122 0.2603 0.2543 0.2424 0.2499 0.2479
0.1791 0.1830 0.1672 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01640014
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404311.27970414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03397849
PAW double counting = 61534.93105415 -59913.33771956
entropy T*S EENTRO = -0.00075515
eigenvalues EBANDS = -2582.93161799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03020633 eV
energy without entropy = -416.02945118 energy(sigma->0) = -416.02995461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.4126397E-01 (-0.5107626E-04)
number of electron 674.0000010 magnetization -0.2263958
augmentation part 200.1903269 magnetization -0.1340309
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.051822 electrons x Angstroem
Tr[quadrupol] -14441.170240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 2.136257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15482E-01 rms(broyden)= 0.15482E-01
rms(prec ) = 0.16096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
23.4743 9.4615 1.7166 1.7166 2.0725 2.0203 2.0203 1.6046 1.6046 1.3478
0.9013 0.7800 0.7800 0.6815 0.6815 0.6883 0.6883 0.5739 0.5739 0.5149
0.3872 0.3668 0.3518 0.2803 0.2803 0.3283 0.3121 0.1667 0.1662 0.1785
0.1826 0.1993 0.2096 0.2908 0.2737 0.2608 0.2418 0.2418 0.2528 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78847121
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404310.48019782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98300212
PAW double counting = 61539.44795727 -59917.93297024
entropy T*S EENTRO = -0.00100298
eigenvalues EBANDS = -2583.41488758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07147030 eV
energy without entropy = -416.07046732 energy(sigma->0) = -416.07113598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) : 0.4389746E-02 (-0.1693555E-04)
number of electron 674.0000010 magnetization -0.1538122
augmentation part 200.1879538 magnetization -0.0835719
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.044363 electrons x Angstroem
Tr[quadrupol] -14441.209423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.696418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12916E-01 rms(broyden)= 0.12915E-01
rms(prec ) = 0.14926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
23.2978 10.9248 1.7069 1.7069 2.5114 1.6531 1.6531 1.9189 1.7972 1.7972
0.7742 0.7742 0.8524 0.8524 0.6721 0.6721 0.7004 0.7004 0.6844 0.5406
0.4114 0.3515 0.3515 0.3647 0.3486 0.3349 0.1648 0.1671 0.1860 0.1808
0.1791 0.3023 0.2975 0.2077 0.2156 0.2806 0.2554 0.2504 0.2504 0.2445
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34865314
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404312.27520348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99605474
PAW double counting = 61537.79329682 -59916.25485533
entropy T*S EENTRO = -0.00106228
eigenvalues EBANDS = -2581.21212189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06708056 eV
energy without entropy = -416.06601828 energy(sigma->0) = -416.06672646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10785
total energy-change (2. order) :-0.1315570E-01 (-0.1834923E-04)
number of electron 674.0000010 magnetization -0.0967681
augmentation part 200.1861129 magnetization -0.0548508
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.036696 electrons x Angstroem
Tr[quadrupol] -14441.246579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.403243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93309E-02 rms(broyden)= 0.93305E-02
rms(prec ) = 0.95679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
23.0729 11.5459 1.7567 1.7567 2.5303 1.9356 1.9356 1.9318 1.6592 1.6592
1.0367 1.0367 0.7792 0.7792 0.6569 0.6569 0.6578 0.6578 0.5647 0.5647
0.5494 0.3768 0.3768 0.3453 0.3453 0.3490 0.3328 0.1636 0.1669 0.1717
0.1797 0.1836 0.3042 0.2968 0.2806 0.2068 0.2135 0.2555 0.2519 0.2519
0.2435 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05549644
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404314.03964046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99362486
PAW double counting = 61538.47894636 -59916.95340047
entropy T*S EENTRO = -0.00120668
eigenvalues EBANDS = -2579.15221404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08023626 eV
energy without entropy = -416.07902958 energy(sigma->0) = -416.07983403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9560
total energy-change (2. order) :-0.1697423E-02 (-0.7426446E-05)
number of electron 674.0000010 magnetization -0.0463259
augmentation part 200.1865075 magnetization -0.0189545
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.032195 electrons x Angstroem
Tr[quadrupol] -14441.262176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.135054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60505E-02 rms(broyden)= 0.60503E-02
rms(prec ) = 0.62269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
22.9120 11.8604 1.8122 1.8122 2.2823 2.2823 1.9921 1.9921 1.5961 1.5961
1.1683 1.1683 0.7775 0.7775 0.6550 0.6550 0.6753 0.6753 0.5997 0.5997
0.5663 0.4372 0.3715 0.3715 0.3546 0.3304 0.3304 0.3271 0.1636 0.1669
0.1718 0.1797 0.1836 0.3083 0.2951 0.2069 0.2807 0.2137 0.2553 0.2521
0.2521 0.2420 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78731619
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404314.84374555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99545579
PAW double counting = 61538.32717025 -59916.80977084
entropy T*S EENTRO = -0.00126984
eigenvalues EBANDS = -2578.07524740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08193368 eV
energy without entropy = -416.08066384 energy(sigma->0) = -416.08151040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8307
total energy-change (2. order) :-0.4794673E-03 (-0.4498864E-05)
number of electron 674.0000010 magnetization -0.0220343
augmentation part 200.1871541 magnetization -0.0061025
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.028370 electrons x Angstroem
Tr[quadrupol] -14441.275648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.915573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34002E-02 rms(broyden)= 0.34000E-02
rms(prec ) = 0.38624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
22.8621 12.0902 2.5342 2.5342 1.8282 1.8282 2.0080 2.0080 1.4928 1.4928
1.4499 1.0631 0.7713 0.7713 0.6759 0.6759 0.6867 0.6867 0.6830 0.6225
0.6225 0.5246 0.3931 0.3734 0.3489 0.3489 0.3518 0.3312 0.1645 0.1670
0.1752 0.1796 0.1837 0.3019 0.3019 0.2070 0.2139 0.2852 0.2811 0.2559
0.2524 0.2524 0.2421 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56784242
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404315.54696639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99753657
PAW double counting = 61537.75094963 -59916.23913077
entropy T*S EENTRO = -0.00130112
eigenvalues EBANDS = -2577.14950121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08241315 eV
energy without entropy = -416.08111202 energy(sigma->0) = -416.08197944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7593
total energy-change (2. order) :-0.7629169E-03 (-0.2771428E-05)
number of electron 674.0000010 magnetization -0.0139067
augmentation part 200.1872826 magnetization -0.0045309
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.025328 electrons x Angstroem
Tr[quadrupol] -14441.287393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.741817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25283E-02 rms(broyden)= 0.25280E-02
rms(prec ) = 0.30937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3962
16.6578 12.1348 1.5979 1.5979 2.5872 2.3498 2.0309 1.7149 1.7149 0.9297
0.9297 0.7970 0.7970 0.7884 0.7884 0.6830 0.6830 0.6522 0.5850 0.4488
0.3977 0.3977 0.3847 0.3701 0.1564 0.1682 0.1669 0.1788 0.1834 0.3356
0.2150 0.3129 0.2968 0.2779 0.2779 0.2734 0.2399 0.2425 0.2505 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39409097
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404316.17451237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99909548
PAW double counting = 61537.11416889 -59915.60472687
entropy T*S EENTRO = -0.00131736
eigenvalues EBANDS = -2576.34813253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08317607 eV
energy without entropy = -416.08185871 energy(sigma->0) = -416.08273695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6734
total energy-change (2. order) :-0.4842986E-03 (-0.1300536E-05)
number of electron 674.0000010 magnetization 0.0005419
augmentation part 200.1865991 magnetization 0.0069816
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.023816 electrons x Angstroem
Tr[quadrupol] -14441.300915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.697539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15725E-02 rms(broyden)= 0.15720E-02
rms(prec ) = 0.17011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
16.6871 12.3173 2.7100 2.4887 2.2353 1.5960 1.5960 1.6813 1.6813 1.1220
1.1220 0.7755 0.7755 0.7674 0.7674 0.7513 0.6378 0.6378 0.5695 0.5450
0.1280 0.4092 0.4092 0.3846 0.3773 0.1665 0.1670 0.1832 0.1789 0.3405
0.3235 0.2149 0.3088 0.2955 0.2766 0.2766 0.2724 0.2402 0.2424 0.2519
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34981498
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404316.77898928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00208124
PAW double counting = 61536.74446447 -59915.23222319
entropy T*S EENTRO = -0.00130281
eigenvalues EBANDS = -2575.70566348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08366036 eV
energy without entropy = -416.08235755 energy(sigma->0) = -416.08322609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6669
total energy-change (2. order) :-0.4305564E-03 (-0.8518201E-06)
number of electron 674.0000010 magnetization -0.0015135
augmentation part 200.1862534 magnetization 0.0007275
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.021941 electrons x Angstroem
Tr[quadrupol] -14441.306070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.577147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13571E-02 rms(broyden)= 0.13567E-02
rms(prec ) = 0.17278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
16.6990 12.3297 2.9060 2.5046 2.2826 1.6035 1.6035 1.6724 1.6724 1.1420
1.1420 0.7851 0.7851 0.7694 0.7694 0.7901 0.7901 0.6236 0.6236 0.5671
0.1239 0.4497 0.4106 0.4106 0.3855 0.1670 0.1665 0.1832 0.1789 0.3525
0.3358 0.2138 0.3166 0.3039 0.2920 0.2765 0.2765 0.2725 0.2520 0.2402
0.2425 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22942551
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404317.21620666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00343780
PAW double counting = 61536.35548903 -59914.84207945
entropy T*S EENTRO = -0.00130971
eigenvalues EBANDS = -2575.15100516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08409092 eV
energy without entropy = -416.08278121 energy(sigma->0) = -416.08365435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6164
total energy-change (2. order) :-0.4191891E-03 (-0.5131691E-06)
number of electron 674.0000010 magnetization -0.0072352
augmentation part 200.1862067 magnetization -0.0050171
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.020836 electrons x Angstroem
Tr[quadrupol] -14441.305550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.423763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11278E-02 rms(broyden)= 0.11273E-02
rms(prec ) = 0.14382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
16.6918 12.3089 3.2302 2.4835 2.3298 1.6078 1.6078 1.6759 1.6759 1.4911
1.0479 1.0479 0.7851 0.7851 0.7729 0.7729 0.7651 0.6367 0.6367 0.5630
0.5136 0.1225 0.4075 0.4075 0.3854 0.3715 0.1670 0.1665 0.1832 0.1789
0.3438 0.3323 0.2139 0.3078 0.2997 0.2403 0.2425 0.2461 0.2521 0.2645
0.2798 0.2776 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07604324
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404317.51977507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00422820
PAW double counting = 61536.16096799 -59914.64782192
entropy T*S EENTRO = -0.00130325
eigenvalues EBANDS = -2574.69500702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08451011 eV
energy without entropy = -416.08320686 energy(sigma->0) = -416.08407569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5877
total energy-change (2. order) :-0.4733866E-03 (-0.5557539E-06)
number of electron 674.0000010 magnetization -0.0047062
augmentation part 200.1862179 magnetization -0.0015968
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.018559 electrons x Angstroem
Tr[quadrupol] -14441.342597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.041910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15305E-02 rms(broyden)= 0.15301E-02
rms(prec ) = 0.21170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
16.8407 12.3086 3.4270 1.5982 1.5982 2.4683 2.3325 1.7573 1.7080 1.7080
1.0593 1.0593 0.8086 0.8086 0.7708 0.7708 0.7558 0.6711 0.6360 0.6360
0.5648 0.1189 0.4385 0.4118 0.4118 0.3841 0.1671 0.1664 0.1789 0.1833
0.3439 0.3277 0.2129 0.3065 0.3065 0.2839 0.2839 0.2401 0.2425 0.2459
0.2521 0.2654 0.2778 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69419241
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404317.84274832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00506111
PAW double counting = 61536.03841429 -59914.52609004
entropy T*S EENTRO = -0.00129845
eigenvalues EBANDS = -2574.99067221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08498350 eV
energy without entropy = -416.08368504 energy(sigma->0) = -416.08455068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4847
total energy-change (2. order) :-0.2955757E-03 (-0.2458693E-06)
number of electron 674.0000010 magnetization 0.0067067
augmentation part 200.1861378 magnetization 0.0088352
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.017044 electrons x Angstroem
Tr[quadrupol] -14441.357528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.211157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12741E-02 rms(broyden)= 0.12737E-02
rms(prec ) = 0.18015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
11.0544 11.0544 3.3694 1.7893 1.7893 2.4912 2.1019 1.6667 1.5996 1.5996
1.0610 0.9468 0.7025 0.7025 0.7701 0.7701 0.6729 0.6729 0.5804 0.5391
0.4616 0.1521 0.3877 0.1660 0.1671 0.1784 0.1842 0.3545 0.3545 0.3469
0.3109 0.3040 0.2704 0.2704 0.2791 0.2719 0.2391 0.2519 0.2430 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86344136
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.01916925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00557650
PAW double counting = 61536.06003917 -59914.54822831
entropy T*S EENTRO = -0.00129891
eigenvalues EBANDS = -2574.98379736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08527907 eV
energy without entropy = -416.08398016 energy(sigma->0) = -416.08484610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6348
total energy-change (2. order) :-0.4354610E-04 (-0.3256258E-06)
number of electron 674.0000010 magnetization 0.0029907
augmentation part 200.1861775 magnetization 0.0027511
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.016685 electrons x Angstroem
Tr[quadrupol] -14441.368011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.235412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85127E-03 rms(broyden)= 0.85048E-03
rms(prec ) = 0.10528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
11.0230 11.0230 3.5626 2.4821 1.7772 1.7772 2.1239 1.8123 1.5854 1.5854
1.1395 0.7287 0.7287 0.9468 0.8211 0.8211 0.6472 0.6472 0.5804 0.5262
0.5262 0.0852 0.3915 0.3765 0.3765 0.1661 0.1670 0.1784 0.1834 0.3459
0.3134 0.3134 0.2346 0.2934 0.2429 0.2452 0.2519 0.2519 0.2715 0.2797
0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88769599
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.29410135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00658021
PAW double counting = 61536.01087737 -59914.50041291
entropy T*S EENTRO = -0.00129475
eigenvalues EBANDS = -2574.73282490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08532262 eV
energy without entropy = -416.08402787 energy(sigma->0) = -416.08489103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4499
total energy-change (2. order) :-0.2599705E-03 (-0.1283276E-06)
number of electron 674.0000010 magnetization -0.0005266
augmentation part 200.1861739 magnetization -0.0001412
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.016823 electrons x Angstroem
Tr[quadrupol] -14441.367635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.245593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12192E-02 rms(broyden)= 0.12187E-02
rms(prec ) = 0.17262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
10.9674 10.9674 3.7008 2.4843 1.8257 1.8257 2.1682 1.9060 1.4744 1.4744
1.2188 1.0076 0.7542 0.7542 0.8963 0.7603 0.5941 0.5941 0.5836 0.5836
0.5781 0.0684 0.4172 0.3879 0.3879 0.1660 0.1668 0.1785 0.1832 0.1982
0.3460 0.3220 0.3173 0.3036 0.2842 0.2795 0.2720 0.2593 0.2518 0.2488
0.2424 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89787755
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.35007051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00641777
PAW double counting = 61536.01998742 -59914.50943557
entropy T*S EENTRO = -0.00129750
eigenvalues EBANDS = -2574.68721947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08558259 eV
energy without entropy = -416.08428509 energy(sigma->0) = -416.08515009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3238
total energy-change (2. order) :-0.6705915E-04 (-0.3856272E-07)
number of electron 674.0000010 magnetization -0.0015110
augmentation part 200.1861647 magnetization -0.0002560
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.016873 electrons x Angstroem
Tr[quadrupol] -14441.364145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.198982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82158E-03 rms(broyden)= 0.82087E-03
rms(prec ) = 0.11658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
11.1081 11.1081 3.7277 2.6177 1.8988 1.8988 2.2340 2.0055 1.6017 1.2395
1.2395 1.0327 0.9886 0.7463 0.7463 0.7548 0.6807 0.6807 0.5308 0.5308
0.5764 0.4941 0.0785 0.4299 0.3820 0.3741 0.1661 0.1669 0.1780 0.1841
0.1841 0.3485 0.3439 0.3109 0.3073 0.2857 0.2795 0.2725 0.2427 0.2458
0.2502 0.2502 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85126649
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.36893766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00639765
PAW double counting = 61536.00320939 -59914.49255389
entropy T*S EENTRO = -0.00129718
eigenvalues EBANDS = -2574.62189217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08564965 eV
energy without entropy = -416.08435247 energy(sigma->0) = -416.08521725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.1094219E-03 (-0.5018722E-07)
number of electron 674.0000010 magnetization -0.0095947
augmentation part 200.1861247 magnetization -0.0081412
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.017023 electrons x Angstroem
Tr[quadrupol] -14441.359836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.158823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57998E-03 rms(broyden)= 0.57898E-03
rms(prec ) = 0.78202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
11.7183 11.7183 3.7771 2.7375 1.7774 1.7774 2.3513 2.0748 1.6714 1.3219
1.3219 1.0721 1.0721 0.9214 0.6690 0.6690 0.6448 0.6448 0.6921 0.6921
0.6142 0.5743 0.0877 0.4549 0.3853 0.3853 0.1700 0.1664 0.1668 0.1788
0.1836 0.3462 0.3481 0.3143 0.3120 0.3035 0.2308 0.2794 0.2711 0.2729
0.2426 0.2454 0.2512 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81110746
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.38847198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00641605
PAW double counting = 61536.03996040 -59914.52913222
entropy T*S EENTRO = -0.00129626
eigenvalues EBANDS = -2574.56250023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08575907 eV
energy without entropy = -416.08446281 energy(sigma->0) = -416.08532698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4922
total energy-change (2. order) :-0.2287975E-03 (-0.1323273E-06)
number of electron 674.0000010 magnetization -0.0056740
augmentation part 200.1861382 magnetization -0.0028785
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.017426 electrons x Angstroem
Tr[quadrupol] -14441.351607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.082284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79688E-03 rms(broyden)= 0.79615E-03
rms(prec ) = 0.10027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
11.9876 3.5578 3.5578 2.4064 2.4064 2.1910 1.4314 1.4314 1.7082 1.2353
1.0736 0.9131 0.9131 0.9502 0.7167 0.7167 0.6704 0.5908 0.5908 0.0613
0.4495 0.4495 0.4156 0.1723 0.1669 0.1663 0.1829 0.3774 0.3659 0.3295
0.3139 0.3087 0.3087 0.2778 0.2729 0.2392 0.2434 0.2493 0.2550 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73456722
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.41378132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00629713
PAW double counting = 61535.97627494 -59914.46525242
entropy T*S EENTRO = -0.00129456
eigenvalues EBANDS = -2574.46095658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08598787 eV
energy without entropy = -416.08469331 energy(sigma->0) = -416.08555635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.1608003E-04 (-0.7206094E-08)
number of electron 674.0000010 magnetization -0.0043613
augmentation part 200.1861036 magnetization -0.0025726
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.017551 electrons x Angstroem
Tr[quadrupol] -14441.347025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.037682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43022E-03 rms(broyden)= 0.42888E-03
rms(prec ) = 0.52371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
11.9993 3.7096 3.7096 2.8216 2.1981 2.1981 1.4161 1.4161 1.6043 1.5725
1.1183 0.8866 0.8866 0.8720 0.8720 0.6525 0.6525 0.5988 0.5988 0.5406
0.5406 0.0629 0.4848 0.3975 0.3787 0.3655 0.1667 0.1663 0.1721 0.1830
0.3300 0.3128 0.3128 0.2966 0.2308 0.2777 0.2728 0.2427 0.2472 0.2522
0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68996525
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.40393852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00629481
PAW double counting = 61535.98203866 -59914.47066982
entropy T*S EENTRO = -0.00129821
eigenvalues EBANDS = -2574.42655383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08600395 eV
energy without entropy = -416.08470573 energy(sigma->0) = -416.08557121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3091
total energy-change (2. order) :-0.7297458E-04 (-0.4545742E-07)
number of electron 674.0000010 magnetization -0.0015121
augmentation part 200.1860859 magnetization -0.0000923
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.017731 electrons x Angstroem
Tr[quadrupol] -14441.342116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.995459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31085E-03 rms(broyden)= 0.30899E-03
rms(prec ) = 0.34635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
12.0075 3.8173 3.8173 2.9816 1.5668 1.5668 2.0491 1.9209 1.9209 1.8198
1.1311 0.9029 0.9029 0.9529 0.9529 0.6878 0.6878 0.6730 0.5961 0.5961
0.0596 0.4808 0.4808 0.3990 0.3795 0.3665 0.1702 0.1671 0.1662 0.1829
0.3301 0.3170 0.3132 0.2972 0.2290 0.2290 0.2787 0.2738 0.2537 0.2483
0.2483 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64774193
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.41467767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00630423
PAW double counting = 61535.99611811 -59914.48478906
entropy T*S EENTRO = -0.00129816
eigenvalues EBANDS = -2574.37363403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08607692 eV
energy without entropy = -416.08477876 energy(sigma->0) = -416.08564420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.5792048E-04 (-0.5797513E-07)
number of electron 674.0000010 magnetization -0.0016410
augmentation part 200.1860306 magnetization -0.0009722
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.017818 electrons x Angstroem
Tr[quadrupol] -14441.337600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.947140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16750E-03 rms(broyden)= 0.16402E-03
rms(prec ) = 0.18696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
12.0581 3.8172 3.8172 3.5643 2.0774 2.0774 2.1386 1.5482 1.5482 1.7796
0.9260 0.9260 1.0620 1.0055 1.0055 0.6887 0.6887 0.6763 0.6031 0.6031
0.0595 0.4737 0.4737 0.4657 0.3986 0.3814 0.1670 0.1662 0.1738 0.1865
0.1828 0.3612 0.3272 0.3136 0.3152 0.2970 0.2328 0.2784 0.2735 0.2466
0.2474 0.2501 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59942291
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.44684904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00643483
PAW double counting = 61536.01235028 -59914.50110663
entropy T*S EENTRO = -0.00129923
eigenvalues EBANDS = -2574.29324568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08613484 eV
energy without entropy = -416.08483562 energy(sigma->0) = -416.08570177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2723
total energy-change (2. order) :-0.3627344E-04 (-0.1934488E-07)
number of electron 674.0000010 magnetization -0.0025119
augmentation part 200.1860352 magnetization -0.0019277
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.018014 electrons x Angstroem
Tr[quadrupol] -14441.333660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.903813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12564E-03 rms(broyden)= 0.12099E-03
rms(prec ) = 0.13383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
12.1063 5.3700 3.3572 3.3572 2.1673 2.1673 2.1769 1.5130 1.5130 1.7566
1.1149 1.1149 0.9368 0.9368 0.8654 0.8654 0.6829 0.6496 0.6496 0.6271
0.5866 0.0606 0.4802 0.4802 0.3958 0.3958 0.3593 0.3593 0.1837 0.1793
0.1722 0.1662 0.1671 0.3256 0.3146 0.3100 0.2277 0.2873 0.2785 0.2736
0.2457 0.2489 0.2489 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55609579
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.45241924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00639823
PAW double counting = 61535.99166500 -59914.48048948
entropy T*S EENTRO = -0.00129934
eigenvalues EBANDS = -2574.24427980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08617112 eV
energy without entropy = -416.08487178 energy(sigma->0) = -416.08573800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2759
total energy-change (2. order) :-0.3107019E-04 (-0.1879597E-07)
number of electron 674.0000010 magnetization -0.0019435
augmentation part 200.1860559 magnetization -0.0012297
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.018240 electrons x Angstroem
Tr[quadrupol] -14441.329346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.860732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17175E-03 rms(broyden)= 0.16837E-03
rms(prec ) = 0.20376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
11.8711 5.8761 4.1051 3.0390 2.1562 2.1562 1.7156 1.4304 1.4304 0.9935
0.9935 1.0247 0.9217 0.9217 0.6869 0.6247 0.6149 0.6149 0.5760 0.5760
0.0530 0.4394 0.4018 0.1659 0.1676 0.1770 0.1770 0.3673 0.3673 0.3359
0.3128 0.3128 0.2314 0.2893 0.2893 0.2731 0.2443 0.2461 0.2538 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51301490
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.44090253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00630273
PAW double counting = 61535.97047040 -59914.45931590
entropy T*S EENTRO = -0.00129866
eigenvalues EBANDS = -2574.21263084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08620219 eV
energy without entropy = -416.08490353 energy(sigma->0) = -416.08576930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2550
total energy-change (2. order) :-0.1140666E-04 (-0.1346751E-07)
number of electron 674.0000010 magnetization -0.0019902
augmentation part 200.1860564 magnetization -0.0014806
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.018402 electrons x Angstroem
Tr[quadrupol] -14441.325234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.813492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12487E-03 rms(broyden)= 0.12019E-03
rms(prec ) = 0.14501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
11.9434 6.4441 4.1100 3.0447 2.2708 2.0430 2.0430 1.8531 1.0399 1.0399
1.1357 1.1357 0.9513 0.9513 0.0509 0.5908 0.5908 0.6917 0.6205 0.6205
0.6259 0.4208 0.4208 0.1659 0.1677 0.1747 0.1784 0.3812 0.3812 0.3812
0.3369 0.3369 0.3079 0.2307 0.2789 0.2789 0.2688 0.2421 0.2468 0.2536
0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46577413
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.42448657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00623273
PAW double counting = 61535.97086541 -59914.45955915
entropy T*S EENTRO = -0.00129892
eigenvalues EBANDS = -2574.18189895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08621359 eV
energy without entropy = -416.08491467 energy(sigma->0) = -416.08578062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1174538E-04 (-0.2077474E-07)
number of electron 674.0000010 magnetization -0.0013880
augmentation part 200.1860662 magnetization -0.0009061
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.018696 electrons x Angstroem
Tr[quadrupol] -14441.295856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.268670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18577E-03 rms(broyden)= 0.18266E-03
rms(prec ) = 0.25269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
11.9676 6.5191 4.1448 3.1276 2.4289 2.1564 2.1564 1.8692 1.1781 1.1781
1.0616 1.0616 1.0054 0.8374 0.7391 0.0421 0.5990 0.5990 0.6379 0.6379
0.6220 0.5530 0.4226 0.1676 0.1659 0.1784 0.1745 0.2021 0.3882 0.3727
0.3727 0.3442 0.3442 0.3096 0.3017 0.2814 0.2747 0.2339 0.2538 0.2538
0.2486 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92095239
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.41286620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00615897
PAW double counting = 61535.96653918 -59914.45524440
entropy T*S EENTRO = -0.00129857
eigenvalues EBANDS = -2573.64862444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08622534 eV
energy without entropy = -416.08492677 energy(sigma->0) = -416.08579248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2401
total energy-change (2. order) :-0.5217815E-05 (-0.9818025E-08)
number of electron 674.0000010 magnetization -0.0013880
augmentation part 200.1860662 magnetization -0.0009061
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.018658 electrons x Angstroem
Tr[quadrupol] -14441.286788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.101118 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75340064
Ewald energy TEWEN = 354443.58752441
-Hartree energ DENC = -404318.40578256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00612874
PAW double counting = 61535.97082511 -59914.45948719
entropy T*S EENTRO = -0.00129935
eigenvalues EBANDS = -2573.48817366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08623056 eV
energy without entropy = -416.08493120 energy(sigma->0) = -416.08579744
--------------------------------------------------------------------------------------------------------
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 -73.9118 2 -73.8995 3 -73.9115 4 -73.9064 5 -73.9116
6 -73.9054 7 -73.9082 8 -73.9092 9 -73.9154 10 -73.9049
11 -73.9111 12 -73.9072 13 -73.9101 14 -73.9107 15 -73.9086
16 -73.9069 17 -74.4293 18 -74.4329 19 -74.4227 20 -74.4251
21 -74.4185 22 -74.4298 23 -74.4186 24 -74.4358 25 -74.4282
26 -74.4261 27 -74.4238 28 -74.4272 29 -74.4330 30 -74.4347
31 -74.4251 32 -74.4392 33 -74.4520 34 -74.4243 35 -74.4531
36 -74.4329 37 -74.4195 38 -74.4161 39 -74.4216 40 -74.4307
41 -74.4242 42 -74.4237 43 -74.4262 44 -74.4224 45 -74.4115
46 -74.4248 47 -74.4574 48 -74.4177 49 -73.9395 50 -73.8943
51 -73.9420 52 -73.8916 53 -73.9646 54 -73.8948 55 -73.9155
56 -73.9244 57 -73.9083 58 -73.9066 59 -73.9223 60 -73.8903
61 -73.9333 62 -73.9265 63 -73.9097 64 -73.9248 65 -39.5143
66 -40.8021 67 -39.9723 68 -40.2803 69 -77.7851 70 -76.5525
71 -76.0520 72 -76.1651 73 -94.9379
E-fermi : -0.2575 XC(G=0): -5.1256 alpha+bet : -5.3837
Fermi energy: -0.2575381697
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6223 1.00000
2 -21.5156 1.00000
3 -21.0581 1.00000
4 -20.3312 1.00000
5 -11.2102 1.00000
6 -10.4567 1.00000
7 -9.8608 1.00000
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298 -1.0261 1.00000
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318 -0.4394 1.00000
319 -0.3892 1.00062
320 -0.3881 1.00069
321 -0.3857 1.00087
322 -0.2825 0.86918
323 -0.2714 0.72551
324 -0.2287 0.09103
325 -0.2240 0.05102
326 -0.2195 0.02042
327 -0.2194 0.02001
328 -0.2175 0.00953
329 -0.2149 -0.00224
330 -0.2127 -0.01082
331 -0.2110 -0.01643
332 -0.2081 -0.02403
333 -0.2018 -0.03328
334 -0.2000 -0.03453
335 -0.1960 -0.03545
336 -0.1591 -0.00881
337 -0.1586 -0.00853
338 -0.1553 -0.00691
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341 0.0130 -0.00000
342 0.0204 -0.00000
343 0.0211 -0.00000
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349 0.0470 -0.00000
350 0.0485 -0.00000
351 0.0512 -0.00000
352 0.0644 -0.00000
353 0.1308 -0.00000
354 0.3270 -0.00000
355 0.3276 -0.00000
356 0.3287 -0.00000
357 0.3547 -0.00000
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359 0.3563 -0.00000
360 0.4251 -0.00000
361 0.6866 -0.00000
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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) -37.76737
E6 (eV) : -19.9727
E8 (eV) : -17.7947
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389930.07375389309.24241************ -368.45272 -138.73180 2.98848
Hartree400156.68810399631.80638************ -259.99564 -125.16141 39.36994
E(xc) -2991.23797 -2991.36932 -3009.96758 -0.41551 -0.20907 -0.06065
Local ************************808091.56451 612.28518 261.86170 -46.09927
n-local 308.86772 307.12528 241.96762 0.64817 2.14321 -1.53466
augment 3336.01859 3336.38626 3451.02501 0.35841 -0.84818 -0.12572
Kinetic 9862.20974 9856.99293 10169.28977 15.33770 0.24195 5.17398
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73614 -39.66284 -26.74957 0.01863 0.00346 -0.01230
-------------------------------------------------------------------------------------
Total -66.30380 -66.24662 4.69544 -0.21578 -0.70012 -0.30020
in kB -34.34915 -34.31953 2.43251 -0.11179 -0.36270 -0.15552
external pressure = -22.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.925E+00 0.418E+00 0.287E+04 0.906E+00 -.396E+00 -.287E+04 0.198E-01 -.221E-01 -.102E+01 -.243E-04 -.840E-04 -.175E-03
-.130E+00 -.528E+00 0.288E+04 0.120E+00 0.538E+00 -.288E+04 0.132E-01 -.899E-02 -.100E+01 0.169E-03 -.626E-04 -.192E-03
0.875E-01 -.974E-01 0.287E+04 -.636E-01 0.121E+00 -.287E+04 -.222E-01 -.224E-01 -.102E+01 0.168E-03 -.193E-03 -.234E-03
0.108E+01 -.125E+01 0.287E+04 -.106E+01 0.127E+01 -.287E+04 -.190E-01 -.179E-01 -.103E+01 -.100E-03 0.946E-04 -.199E-03
0.832E+00 0.723E+00 0.287E+04 -.831E+00 -.738E+00 -.287E+04 -.610E-02 0.192E-01 -.103E+01 -.249E-03 -.285E-04 -.249E-03
0.319E+00 0.323E+00 0.287E+04 -.306E+00 -.325E+00 -.287E+04 -.134E-01 0.206E-02 -.109E+01 -.256E-03 0.121E-03 -.373E-04
-.852E+00 0.168E+01 0.288E+04 0.858E+00 -.166E+01 -.287E+04 -.515E-02 -.167E-01 -.105E+01 -.129E-04 -.139E-03 -.853E-04
0.107E+01 0.127E+00 0.287E+04 -.107E+01 -.126E+00 -.287E+04 0.524E-02 0.106E-03 -.104E+01 -.100E-03 0.570E-04 -.248E-03
0.196E+00 -.122E+01 0.287E+04 -.184E+00 0.124E+01 -.287E+04 -.147E-01 -.132E-01 -.104E+01 -.162E-03 0.278E-03 -.462E-04
0.411E-01 -.518E+00 0.288E+04 -.674E-01 0.537E+00 -.287E+04 0.237E-01 -.166E-01 -.103E+01 -.167E-03 0.112E-03 -.237E-03
-.122E+01 -.433E+00 0.287E+04 0.120E+01 0.435E+00 -.287E+04 0.224E-01 -.139E-02 -.103E+01 0.924E-04 0.118E-03 -.307E-04
0.711E+00 -.986E+00 0.288E+04 -.705E+00 0.101E+01 -.287E+04 -.641E-02 -.167E-01 -.104E+01 0.232E-04 0.229E-04 -.312E-03
-.104E+01 0.821E+00 0.287E+04 0.105E+01 -.828E+00 -.287E+04 -.106E-01 0.747E-02 -.106E+01 0.922E-04 0.186E-04 0.567E-04
-.489E+00 0.100E+01 0.288E+04 0.498E+00 -.994E+00 -.287E+04 -.344E-02 -.116E-01 -.104E+01 0.275E-03 -.187E-03 -.172E-03
-.483E+00 0.411E+00 0.287E+04 0.476E+00 -.431E+00 -.287E+04 0.101E-01 0.200E-01 -.994E+00 0.264E-03 -.641E-04 -.127E-03
0.667E+00 0.239E+00 0.288E+04 -.685E+00 -.246E+00 -.287E+04 0.174E-01 0.563E-02 -.101E+01 -.130E-04 -.644E-04 -.360E-03
0.475E+00 -.205E+01 0.107E+04 -.490E+00 0.206E+01 -.107E+04 0.133E-01 -.394E-02 -.369E+00 -.498E-04 0.278E-03 -.102E-02
-.265E+01 0.311E+00 0.107E+04 0.265E+01 -.289E+00 -.107E+04 0.668E-02 -.250E-01 -.406E+00 -.235E-03 -.186E-03 -.103E-02
-.329E+01 -.317E+01 0.107E+04 0.329E+01 0.320E+01 -.107E+04 0.100E-01 -.252E-01 -.386E+00 0.178E-03 -.962E-04 -.104E-02
0.451E+01 0.928E+00 0.107E+04 -.449E+01 -.912E+00 -.107E+04 -.193E-01 -.174E-01 -.361E+00 -.241E-03 0.398E-04 -.109E-02
-.166E+00 0.160E+01 0.106E+04 0.146E+00 -.159E+01 -.106E+04 0.239E-01 -.121E-01 -.352E+00 0.384E-03 0.300E-04 -.920E-03
0.392E+01 0.483E+01 0.106E+04 -.386E+01 -.482E+01 -.106E+04 -.565E-01 -.184E-01 -.415E+00 0.176E-03 -.195E-03 -.988E-03
0.166E+00 -.220E+01 0.107E+04 -.146E+00 0.223E+01 -.107E+04 -.106E-01 -.207E-01 -.342E+00 -.725E-04 0.659E-04 -.909E-03
0.121E+01 0.272E+01 0.106E+04 -.112E+01 -.269E+01 -.106E+04 -.983E-01 -.407E-01 -.455E+00 -.441E-03 -.114E-03 -.918E-03
-.436E+01 0.635E+00 0.107E+04 0.433E+01 -.588E+00 -.107E+04 0.301E-01 -.586E-01 -.421E+00 0.241E-03 -.377E-03 -.100E-02
-.255E+00 -.650E+01 0.107E+04 0.276E+00 0.648E+01 -.107E+04 -.240E-01 0.228E-01 -.387E+00 0.400E-04 0.837E-04 -.102E-02
0.239E+01 0.617E+00 0.108E+04 -.239E+01 -.628E+00 -.108E+04 0.698E-03 0.915E-02 -.340E+00 0.237E-03 -.174E-03 -.103E-02
0.298E+01 -.524E+01 0.107E+04 -.299E+01 0.521E+01 -.107E+04 0.107E-01 0.270E-01 -.356E+00 -.168E-03 0.431E-03 -.978E-03
-.383E+01 0.447E+01 0.107E+04 0.380E+01 -.445E+01 -.107E+04 0.280E-01 -.331E-01 -.406E+00 -.151E-03 -.151E-03 -.825E-03
-.179E+00 0.961E+00 0.106E+04 0.158E+00 -.958E+00 -.106E+04 0.223E-01 -.563E-02 -.409E+00 0.238E-04 0.297E-03 -.844E-03
-.863E+00 0.622E+01 0.107E+04 0.808E+00 -.622E+01 -.107E+04 0.636E-01 -.349E-02 -.388E+00 0.418E-03 -.262E-03 -.860E-03
0.109E+00 -.349E+01 0.106E+04 -.956E-01 0.341E+01 -.106E+04 -.187E-01 0.877E-01 -.469E+00 -.334E-03 0.327E-03 -.811E-03
0.130E+02 0.200E+02 -.745E+03 -.130E+02 -.200E+02 0.745E+03 -.723E-01 -.432E-01 0.201E+00 0.419E-03 -.308E-03 -.702E-03
0.179E+02 -.621E+01 -.737E+03 -.179E+02 0.620E+01 0.737E+03 0.708E-03 0.145E-02 0.298E+00 -.431E-04 0.119E-03 -.679E-03
0.119E+02 0.106E+02 -.772E+03 -.119E+02 -.106E+02 0.772E+03 -.268E-01 -.210E-01 0.285E+00 -.241E-03 -.189E-03 -.698E-03
0.120E+01 -.403E+01 -.765E+03 -.125E+01 0.401E+01 0.764E+03 0.612E-01 0.228E-01 0.422E+00 -.247E-03 0.267E-04 -.718E-03
0.297E+01 0.166E+02 -.774E+03 -.294E+01 -.166E+02 0.774E+03 -.478E-01 -.183E-01 0.396E+00 0.365E-03 0.105E-03 -.809E-03
-.481E+01 -.604E+01 -.777E+03 0.481E+01 0.604E+01 0.777E+03 0.568E-02 -.251E-02 0.445E+00 0.160E-03 0.143E-03 -.764E-03
0.393E+01 0.653E+01 -.776E+03 -.393E+01 -.658E+01 0.775E+03 -.295E-02 0.541E-01 0.426E+00 0.191E-03 -.620E-04 -.734E-03
0.709E+01 -.620E+01 -.769E+03 -.707E+01 0.626E+01 0.769E+03 -.143E-01 -.583E-01 0.428E+00 -.397E-04 0.488E-03 -.784E-03
-.191E+02 -.929E+01 -.753E+03 0.191E+02 0.926E+01 0.753E+03 0.613E-01 0.502E-01 0.307E+00 0.520E-05 -.317E-03 -.641E-03
-.109E+02 0.172E+02 -.744E+03 0.110E+02 -.172E+02 0.744E+03 -.664E-01 0.112E-01 0.346E+00 0.220E-03 -.366E-03 -.716E-03
-.969E+00 -.113E+02 -.723E+03 0.102E+01 0.113E+02 0.722E+03 -.684E-01 0.168E-01 0.159E+00 0.284E-03 -.232E-03 -.640E-03
-.129E+02 0.764E+01 -.769E+03 0.129E+02 -.769E+01 0.769E+03 0.494E-01 0.238E-01 0.436E+00 -.398E-03 -.284E-03 -.712E-03
-.701E+01 -.198E+02 -.758E+03 0.701E+01 0.199E+02 0.758E+03 0.577E-02 0.219E-01 0.443E+00 0.507E-04 0.571E-04 -.628E-03
-.222E+01 -.189E+01 -.778E+03 0.220E+01 0.190E+01 0.778E+03 0.327E-01 -.744E-02 0.432E+00 -.418E-03 0.106E-03 -.755E-03
0.493E+01 -.214E+02 -.764E+03 -.493E+01 0.213E+02 0.764E+03 0.384E-02 0.421E-01 0.290E+00 -.172E-03 0.468E-03 -.732E-03
-.478E+01 0.814E+01 -.778E+03 0.478E+01 -.811E+01 0.777E+03 0.184E-01 -.490E-01 0.403E+00 -.138E-03 0.242E-03 -.776E-03
0.177E+02 0.616E+02 -.240E+04 -.178E+02 -.623E+02 0.240E+04 0.929E-01 0.775E+00 0.202E+01 0.411E-03 -.233E-03 0.111E-03
0.301E+02 0.661E+02 -.260E+04 -.301E+02 -.664E+02 0.260E+04 -.277E-01 0.219E+00 0.101E+01 0.355E-03 -.505E-04 -.330E-05
0.780E+02 0.581E+02 -.250E+04 -.787E+02 -.591E+02 0.250E+04 0.592E+00 0.964E+00 0.249E+01 0.787E-04 -.814E-04 0.180E-03
-.146E+02 0.771E+02 -.259E+04 0.147E+02 -.772E+02 0.259E+04 -.591E-01 0.192E-01 0.836E+00 0.157E-03 0.742E-04 -.140E-03
0.287E+02 -.899E+02 -.245E+04 -.283E+02 0.909E+02 0.245E+04 -.469E+00 -.978E+00 0.205E+01 0.112E-03 0.864E-04 0.184E-03
0.104E+02 -.220E+02 -.262E+04 -.105E+02 0.221E+02 0.262E+04 0.910E-01 -.110E+00 0.883E+00 -.127E-03 0.391E-03 -.708E-04
0.512E+02 -.311E+02 -.257E+04 -.516E+02 0.313E+02 0.257E+04 0.407E+00 -.252E+00 0.117E+01 -.106E-03 0.182E-03 0.104E-03
0.749E+01 0.104E+02 -.264E+04 -.751E+01 -.103E+02 0.263E+04 0.160E-01 -.607E-01 0.100E+01 0.153E-03 0.231E-03 -.860E-04
0.144E+02 0.192E+02 -.264E+04 -.145E+02 -.194E+02 0.263E+04 0.444E-01 0.154E+00 0.101E+01 -.133E-03 -.643E-04 0.978E-05
-.409E+01 0.134E+02 -.262E+04 0.394E+01 -.134E+02 0.262E+04 0.175E+00 0.623E-02 0.101E+01 -.350E-03 -.819E-04 0.695E-04
-.304E+02 0.233E+02 -.262E+04 0.304E+02 -.233E+02 0.262E+04 0.387E-01 0.152E-01 0.970E+00 -.383E-03 0.679E-04 -.168E-03
-.890E+02 0.254E+02 -.253E+04 0.893E+02 -.256E+02 0.253E+04 -.266E+00 0.177E+00 0.708E+00 -.143E-03 -.213E-03 0.101E-04
-.143E+02 -.264E+02 -.263E+04 0.143E+02 0.264E+02 0.263E+04 -.135E-01 0.366E-01 0.942E+00 0.763E-04 -.920E-04 0.310E-04
-.457E+02 -.921E+02 -.248E+04 0.462E+02 0.925E+02 0.248E+04 -.443E+00 -.319E+00 -.555E-01 0.153E-03 -.207E-03 0.189E-03
-.373E+01 -.558E+02 -.262E+04 0.381E+01 0.559E+02 0.262E+04 -.935E-01 -.684E-01 0.897E+00 -.100E-03 0.842E-04 0.163E-04
-.424E+02 -.338E+02 -.261E+04 0.423E+02 0.337E+02 0.261E+04 0.984E-01 0.808E-01 0.901E+00 -.166E-03 -.940E-04 0.678E-04
-.370E+02 0.565E+02 -.260E+03 0.386E+02 -.589E+02 0.259E+03 -.136E+01 0.273E+01 0.248E+00 -.553E-05 0.824E-06 0.457E-04
-.549E+02 -.753E+02 -.278E+03 0.591E+02 0.808E+02 0.275E+03 -.392E+01 -.559E+01 0.269E+01 -.101E-05 -.264E-04 0.455E-04
-.330E+02 0.332E+02 -.317E+03 0.397E+02 -.366E+02 0.320E+03 -.689E+01 0.351E+01 -.247E+01 0.316E-04 -.108E-04 0.647E-04
0.170E+02 -.937E+02 -.329E+03 -.170E+02 0.102E+03 0.331E+03 -.113E+00 -.793E+01 -.211E+01 0.186E-04 -.126E-04 0.511E-04
-.127E+02 -.630E+02 -.167E+04 -.149E+02 0.540E+02 0.167E+04 0.271E+02 0.882E+01 0.273E+01 0.590E-04 -.103E-03 0.357E-03
0.173E+03 -.235E+01 -.184E+04 -.207E+03 -.196E+02 0.182E+04 0.342E+02 0.219E+02 0.174E+02 0.159E-03 -.682E-04 0.398E-03
-.210E+03 0.273E+03 -.167E+04 0.233E+03 -.311E+03 0.167E+04 -.228E+02 0.379E+02 -.871E+00 -.141E-03 0.102E-03 0.125E-03
0.253E+03 0.538E+01 -.167E+04 -.299E+03 -.939E+01 0.168E+04 0.473E+02 0.395E+01 -.144E+02 0.109E-03 -.818E-04 0.121E-03
-.159E+03 -.195E+03 -.171E+04 0.162E+03 0.205E+03 0.172E+04 -.408E+01 -.105E+02 -.768E+01 -.789E-04 -.114E-03 0.118E-03
-----------------------------------------------------------------------------------------------
-.697E+02 -.553E+02 0.382E+01 0.483E-12 -.227E-12 0.155E-10 0.697E+02 0.553E+02 -.379E+01 0.139E-03 -.321E-03 -.276E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00307 6.36645 0.02727 0.000926 0.000404 -0.010675
9.61866 8.76616 0.02132 0.003950 0.001065 -0.007468
8.23405 6.36691 0.03027 0.001955 0.001198 -0.015154
6.84679 8.76661 0.02855 -0.000728 0.000856 -0.006199
12.39042 3.96475 0.03053 -0.005225 0.004309 -0.014191
11.00568 1.56406 0.03287 -0.000738 0.000225 0.003234
9.61891 3.96606 0.02817 0.001231 -0.001721 -0.001936
2.68966 1.56618 0.02695 0.005086 0.000916 -0.002864
15.16249 8.76651 0.03418 -0.003305 0.003459 -0.011498
13.77450 6.36644 0.02785 -0.002777 0.003398 -0.022535
12.38927 8.76630 0.02762 -0.000360 0.000852 -0.012944
5.46186 6.36613 0.02977 0.000128 0.002521 -0.026257
8.23268 1.56428 0.03013 0.000847 -0.000018 -0.001197
6.84785 3.96493 0.03128 0.005098 -0.003430 -0.017918
5.46012 1.56415 0.02986 0.003209 -0.000357 -0.009867
4.07486 3.96445 0.02887 -0.000448 -0.001188 -0.023044
12.38929 7.16301 2.32111 -0.002417 -0.000028 -0.003884
11.00299 4.76188 2.32361 0.009370 -0.002410 -0.008896
9.61914 7.16420 2.32358 0.010642 -0.002056 -0.003322
13.77711 4.76205 2.32147 -0.002749 -0.000673 -0.014426
11.00450 9.56352 2.32241 0.004369 -0.002835 0.007207
4.07895 2.36449 2.32719 0.004818 -0.004313 -0.000407
8.23481 9.56494 2.31720 0.009553 0.003222 -0.005185
12.39587 2.36415 2.32837 -0.007093 -0.003846 0.001191
8.23275 4.76245 2.32576 0.006524 -0.011827 -0.020539
6.84729 7.16158 2.32410 -0.003632 0.000619 -0.020198
5.46134 4.76147 2.32085 -0.004324 -0.002753 -0.029488
15.16209 7.16087 2.32202 -0.000846 -0.000774 -0.008330
9.61939 2.36277 2.32561 -0.001101 -0.008791 0.002278
13.77522 9.56508 2.32631 0.001403 -0.002776 0.003786
6.84606 2.36294 2.32664 0.009291 -0.004838 0.000836
16.54894 9.55970 2.33065 -0.005308 0.006769 0.007765
5.46496 3.15705 4.58330 -0.025314 -0.017589 -0.060273
4.07239 5.55797 4.56581 -0.007246 -0.001887 -0.048094
2.69013 3.15633 4.58686 -0.014499 -0.004167 -0.024972
12.38334 5.55463 4.57347 0.009135 0.002209 0.001498
6.85068 0.76083 4.58664 -0.016773 -0.015295 -0.005934
11.00452 7.95801 4.57944 0.001704 -0.000505 0.005973
4.07580 0.75592 4.57918 -0.001021 0.004147 0.007975
13.77609 7.96520 4.57436 0.001473 -0.000397 0.003187
9.61914 5.55098 4.58469 0.029337 0.014293 -0.065228
8.24108 3.15191 4.58436 0.012419 -0.014162 -0.061743
6.85347 5.55548 4.57226 -0.016966 0.019651 -0.091298
11.00345 3.15502 4.58372 0.035766 -0.029251 -0.023475
8.23302 7.96400 4.57320 0.002685 0.061989 -0.060230
1.30201 0.75851 4.57971 0.008569 -0.000614 0.021171
5.46196 7.95985 4.58424 -0.002137 0.013852 -0.022826
9.61767 0.76021 4.58775 0.015855 -0.017448 0.003757
6.85189 3.93421 6.84302 -0.021628 0.019905 -0.137599
5.45897 1.53988 6.88096 -0.006294 0.002133 0.022114
4.05657 3.94602 6.85246 -0.024447 0.005834 -0.029941
8.23603 1.54767 6.90407 -0.004302 -0.007676 -0.082916
5.46796 6.36436 6.83163 -0.015721 0.025584 -0.053458
15.15616 8.75960 6.88498 0.009639 -0.017020 0.011330
13.75342 6.36487 6.84380 0.004801 -0.001299 -0.011338
12.38654 8.75688 6.87908 -0.001576 -0.013136 0.019612
2.68493 1.54302 6.87933 -0.006413 0.011468 0.013038
12.37823 3.95074 6.88109 0.032545 0.005045 0.005835
11.00302 1.54978 6.88243 0.008930 -0.008614 0.030854
9.62969 3.94257 6.89306 0.035055 0.022511 -0.188061
9.61992 8.75273 6.87961 0.014038 0.039696 0.010085
8.25360 6.37646 6.85215 0.008407 0.032572 -0.086146
6.85241 8.75902 6.88225 -0.011206 0.020652 0.007529
10.99956 6.34869 6.88304 0.031425 0.030467 0.011716
8.21623 3.79362 9.61014 0.235784 0.293891 -0.451366
8.20744 5.50860 8.92482 0.256510 -0.058294 -0.485526
5.55481 4.75895 9.47706 -0.183650 0.135245 0.062031
4.75065 6.09872 9.43022 -0.097110 -0.031833 0.108167
7.66245 4.75938 9.29523 -0.426890 -0.181251 -0.108828
4.70967 5.15708 9.17221 0.055203 -0.054059 0.266790
8.50035 3.37917 10.86114 -0.132152 -0.131968 0.299959
6.37186 4.53811 11.58301 0.555265 -0.055749 -0.060138
7.78032 4.68079 11.20958 -0.386550 -0.074112 1.518893
-----------------------------------------------------------------------------------
total drift: -0.000155 -0.000109 -0.003871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8535978360 eV
energy without entropy= -453.8522984825 energy(sigma->0) = -453.85316472
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.792
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 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.199 7.839
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.194 7.836
34 0.366 0.275 7.200 7.841
35 0.366 0.275 7.193 7.834
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.198 7.837
41 0.366 0.273 7.199 7.838
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.840
46 0.366 0.273 7.198 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.198 7.837
49 0.369 0.216 7.222 7.807
50 0.375 0.214 7.206 7.794
51 0.363 0.212 7.212 7.786
52 0.375 0.214 7.205 7.793
53 0.367 0.217 7.215 7.800
54 0.375 0.214 7.205 7.794
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.215 7.214 7.805
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.220 7.829
63 0.375 0.215 7.204 7.794
64 0.376 0.217 7.202 7.795
65 0.999 0.777 0.356 2.132
66 1.137 0.650 0.339 2.126
67 1.160 0.638 0.349 2.147
68 1.172 0.628 0.350 2.151
69 0.152 0.634 0.000 0.786
70 0.148 0.639 0.000 0.786
71 0.153 0.627 0.000 0.780
72 0.154 0.623 0.000 0.778
73 0.526 0.679 0.100 1.305
--------------------------------------------------
tot 29.29 21.53 462.37 513.20
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): 6005.351
User time (sec): 4809.645
System time (sec): 1195.706
Elapsed time (sec): 6016.361
Maximum memory used (kb): 217208.
Average memory used (kb): N/A
Minor page faults: 320038
Major page faults: 9
Voluntary context switches: 3650