iterations/neb1_max2_image04_iter23_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 2024.09.29 04:30:02
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 39 2.77 23 2.77 38 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.77 49 2.78 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78
40 2.78 53 2.80 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.76 35 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 43 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 2.78 42 2.78 53 2.78 51 2.80 62 2.80
43 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.236- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 36 2.77 58 2.77 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 63 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 49 2.77 64 2.77 62 2.79 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.17 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.562 0.382 0.335- 71 1.01 69 1.59 73 1.91 66 2.02
66 0.460 0.567 0.303- 69 1.01 65 2.02 62 2.17
67 0.246 0.508 0.329- 70 0.98 68 1.53
68 0.104 0.643 0.329- 70 0.97 67 1.53
69 0.424 0.527 0.327- 66 1.01 65 1.59
70 0.151 0.547 0.318- 68 0.97 67 0.98
71 0.602 0.343 0.366- 65 1.01
72 0.338 0.470 0.396-
73 0.468 0.470 0.391- 65 1.91
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660820800 0.663024880 0.000681610
0.411061300 0.913046880 0.000547520
0.410975530 0.663118520 0.000652410
0.160798070 0.913095400 0.000894880
0.910814450 0.412914040 0.000721430
0.911149420 0.162729300 0.001049010
0.661047810 0.412904680 0.000765050
0.160992150 0.163056220 0.000720730
0.910866590 0.913024020 0.001062790
0.910596120 0.663176050 0.000565960
0.660796310 0.912980080 0.000787300
0.160838090 0.663067570 0.000546980
0.661033100 0.162730640 0.000910910
0.411133100 0.412814710 0.000693440
0.411067950 0.162805430 0.000878550
0.160978460 0.412853470 0.000560030
0.744411290 0.745843600 0.079766280
0.744722010 0.495526740 0.079756000
0.494442280 0.746186860 0.079649640
0.994473930 0.495802540 0.079441020
0.494589480 0.995762160 0.079973210
0.244791020 0.245939270 0.079825620
0.244610970 0.996313680 0.079653620
0.995066400 0.245573910 0.079931510
0.494632620 0.495794670 0.079561930
0.244352240 0.745882750 0.079618760
0.244534930 0.495671650 0.079402190
0.994587850 0.745628180 0.079735510
0.744955140 0.245339010 0.079896560
0.744431460 0.995751090 0.080071460
0.494609740 0.245686570 0.079907660
0.994922930 0.995174760 0.080347190
0.328364410 0.328400450 0.157393050
0.077871410 0.578369860 0.156738650
0.077971880 0.328369760 0.157452840
0.827943600 0.578131030 0.157245170
0.578113110 0.078787000 0.157865250
0.577996820 0.828733290 0.157656590
0.327878800 0.079007920 0.157699020
0.827750140 0.829212910 0.157527060
0.578603960 0.578425140 0.157164670
0.579136340 0.328239540 0.157321350
0.328179070 0.578655930 0.156835040
0.828772050 0.327728150 0.157603740
0.327386710 0.830068350 0.157063500
0.077994810 0.078638530 0.157844610
0.078363830 0.828107420 0.157983270
0.828379510 0.078378640 0.157995030
0.412646480 0.410201890 0.235568620
0.411680330 0.160871560 0.236974370
0.160391440 0.410395520 0.235501650
0.661778370 0.161274170 0.237110280
0.161420290 0.661147060 0.235745990
0.910965750 0.911753480 0.237209020
0.909400600 0.662345860 0.235494520
0.661112170 0.911876700 0.237017720
0.161254810 0.160947750 0.236980020
0.910793110 0.411380800 0.236708220
0.911376510 0.161339080 0.237215190
0.662308910 0.411118640 0.236616930
0.411335740 0.912071070 0.236792320
0.411891660 0.663193200 0.235161340
0.161548060 0.912040270 0.236935650
0.661450530 0.661838270 0.236705660
0.561978270 0.381633460 0.335123690
0.459729330 0.566952580 0.302773090
0.246027900 0.508407150 0.329476790
0.103969880 0.642578180 0.328950380
0.423611030 0.526640630 0.326723230
0.150933320 0.547434720 0.317693960
0.601941490 0.342620810 0.366382660
0.338345980 0.469991420 0.395803850
0.468462140 0.469791950 0.391150610
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66082080 0.66302488 0.00068161
0.41106130 0.91304688 0.00054752
0.41097553 0.66311852 0.00065241
0.16079807 0.91309540 0.00089488
0.91081445 0.41291404 0.00072143
0.91114942 0.16272930 0.00104901
0.66104781 0.41290468 0.00076505
0.16099215 0.16305622 0.00072073
0.91086659 0.91302402 0.00106279
0.91059612 0.66317605 0.00056596
0.66079631 0.91298008 0.00078730
0.16083809 0.66306757 0.00054698
0.66103310 0.16273064 0.00091091
0.41113310 0.41281471 0.00069344
0.41106795 0.16280543 0.00087855
0.16097846 0.41285347 0.00056003
0.74441129 0.74584360 0.07976628
0.74472201 0.49552674 0.07975600
0.49444228 0.74618686 0.07964964
0.99447393 0.49580254 0.07944102
0.49458948 0.99576216 0.07997321
0.24479102 0.24593927 0.07982562
0.24461097 0.99631368 0.07965362
0.99506640 0.24557391 0.07993151
0.49463262 0.49579467 0.07956193
0.24435224 0.74588275 0.07961876
0.24453493 0.49567165 0.07940219
0.99458785 0.74562818 0.07973551
0.74495514 0.24533901 0.07989656
0.74443146 0.99575109 0.08007146
0.49460974 0.24568657 0.07990766
0.99492293 0.99517476 0.08034719
0.32836441 0.32840045 0.15739305
0.07787141 0.57836986 0.15673865
0.07797188 0.32836976 0.15745284
0.82794360 0.57813103 0.15724517
0.57811311 0.07878700 0.15786525
0.57799682 0.82873329 0.15765659
0.32787880 0.07900792 0.15769902
0.82775014 0.82921291 0.15752706
0.57860396 0.57842514 0.15716467
0.57913634 0.32823954 0.15732135
0.32817907 0.57865593 0.15683504
0.82877205 0.32772815 0.15760374
0.32738671 0.83006835 0.15706350
0.07799481 0.07863853 0.15784461
0.07836383 0.82810742 0.15798327
0.82837951 0.07837864 0.15799503
0.41264648 0.41020189 0.23556862
0.41168033 0.16087156 0.23697437
0.16039144 0.41039552 0.23550165
0.66177837 0.16127417 0.23711028
0.16142029 0.66114706 0.23574599
0.91096575 0.91175348 0.23720902
0.90940060 0.66234586 0.23549452
0.66111217 0.91187670 0.23701772
0.16125481 0.16094775 0.23698002
0.91079311 0.41138080 0.23670822
0.91137651 0.16133908 0.23721519
0.66230891 0.41111864 0.23661693
0.41133574 0.91207107 0.23679232
0.41189166 0.66319320 0.23516134
0.16154806 0.91204027 0.23693565
0.66145053 0.66183827 0.23670566
0.56197827 0.38163346 0.33512369
0.45972933 0.56695258 0.30277309
0.24602790 0.50840715 0.32947679
0.10396988 0.64257818 0.32895038
0.42361103 0.52664063 0.32672323
0.15093332 0.54743472 0.31769396
0.60194149 0.34262081 0.36638266
0.33834598 0.46999142 0.39580385
0.46846214 0.46979195 0.39115061
position of ions in cartesian coordinates (Angst):
11.00189807 6.36605747 0.01980241
9.61882397 8.76665278 0.01590678
8.23240791 6.36695655 0.01895408
6.84444981 8.76711865 0.02599842
12.38707569 3.96460915 0.02095928
11.00390310 1.56245128 0.03047627
9.61788632 3.96451928 0.02222655
2.68879755 1.56559022 0.02093895
15.15998798 8.76643329 0.03087661
13.77196980 6.36750893 0.01644250
12.38724048 8.76601140 0.02287296
5.45887696 6.36646736 0.01589109
8.23089617 1.56246415 0.02646413
6.84660845 3.96365543 0.02014610
5.45997242 1.56318225 0.02552400
4.07338411 3.96402759 0.01627022
12.38775875 7.16124441 2.31740284
11.00358490 4.75781799 2.31710419
9.61828045 7.16454024 2.31401417
13.77408807 4.76046610 2.30795326
11.00342041 9.56084655 2.32341466
4.07732512 2.36139483 2.31912681
8.23499126 9.56614198 2.31412980
12.39352705 2.35788682 2.32220317
8.23235437 4.76039053 2.31146598
6.84387164 7.16162031 2.31311703
5.45886461 4.75920935 2.30682515
15.16024681 7.15917605 2.31650890
9.61926664 2.35563142 2.32118779
13.77333182 9.56074026 2.32626906
6.84563918 2.35896853 2.32151027
16.54731057 9.55520660 2.33427968
5.46101420 3.15314885 4.57264776
4.06951632 5.55323922 4.55363586
2.68476740 3.15285418 4.57438481
12.38416693 5.55094608 4.56835149
6.84623333 0.75647624 4.58636631
11.00223312 7.95711278 4.58030424
4.07313549 0.75859741 4.58153693
13.77388168 7.96171787 4.57654108
9.62139393 5.55376999 4.56601277
8.24040524 3.15160386 4.57056470
6.84623786 5.55598593 4.55643623
11.00525625 3.14669374 4.57876882
8.23114500 7.96993141 4.56307354
1.30064926 0.75505070 4.58576667
5.45938319 7.95110347 4.58979508
9.61864789 0.75255536 4.59013673
6.84890310 3.93856835 6.84383664
5.45604150 1.54461413 6.88467707
4.05325035 3.94042749 6.84189100
8.23108504 1.54847980 6.88862559
5.45468551 6.34802751 6.84898967
15.15404418 8.75423415 6.89149422
13.75411308 6.35953783 6.84168386
12.38462586 8.75541725 6.88593650
2.68002144 1.54534567 6.88484122
12.37833966 3.94988769 6.87694477
10.99871421 1.54910304 6.89167348
9.62196718 3.94737055 6.87429258
9.61645731 8.75728351 6.87938808
8.24297894 6.36767360 6.83200418
6.84691582 8.75698778 6.88355216
11.00230192 6.35466419 6.87687040
8.34616193 3.66426753 9.73615157
8.23984537 5.44361579 8.79628861
5.54601561 4.88148972 9.57209551
4.71480298 6.16973773 9.55680203
7.61593819 5.05655914 9.49209795
4.70805896 5.25621435 9.22977587
8.57296547 3.28968615 10.64430005
6.35658119 4.51263969 11.49905659
7.79806015 4.51072447 11.36386875
--------------------------------------------------------------------------------------------------------
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 4613 (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) : 0.4226707E+04 (-0.2538497E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14379.347460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006161 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847551
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -404296.60308628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74181163
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00250302
eigenvalues EBANDS = 2475.42970971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.70652703 eV
energy without entropy = 4226.70903005 energy(sigma->0) = 4226.70736137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4329563E+04 (-0.3926506E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14379.347460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006161 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847551
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -404296.60308628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74181163
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00042010
eigenvalues EBANDS = -1854.13505237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.85615213 eV
energy without entropy = -102.85573203 energy(sigma->0) = -102.85601210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3228853E+03 (-0.3023038E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14379.347460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006161 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847551
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -404296.60308628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74181163
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00934026
eigenvalues EBANDS = -2177.03013386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.74147327 eV
energy without entropy = -425.75081352 energy(sigma->0) = -425.74458668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8674223E+01 (-0.8561326E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14379.347460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006161 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847551
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -404296.60308628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74181163
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01039125
eigenvalues EBANDS = -2185.70540793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.41569634 eV
energy without entropy = -434.42608759 energy(sigma->0) = -434.41916009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2951342E+00 (-0.2943591E+00)
number of electron 674.0000010 magnetization 69.8666144
augmentation part 188.3050088 magnetization 53.6758241
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14379.347460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98247E+01 rms(broyden)= 0.98243E+01
rms(prec ) = 0.99015E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847551
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -404296.60308628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74181163
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01044882
eigenvalues EBANDS = -2186.00059975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71083059 eV
energy without entropy = -434.72127941 energy(sigma->0) = -434.71431353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.4734380E+02 (-0.1106636E+02)
number of electron 674.0000010 magnetization 67.4432336
augmentation part 199.5232145 magnetization 49.6671879
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.810328 electrons x Angstroem
Tr[quadrupol] -14366.706283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019210 eV
added-field ion interaction 6.923261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73873E+01 rms(broyden)= 0.73868E+01
rms(prec ) = 0.79769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8384
0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.55636564
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403467.92220797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.69622269
PAW double counting = 51943.69663980 -50235.52329454
entropy T*S EENTRO = 0.00555170
eigenvalues EBANDS = -2889.50650755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.36703446 eV
energy without entropy = -387.37258616 energy(sigma->0) = -387.36888503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11242
total energy-change (2. order) :-0.4075756E+03 (-0.4204942E+02)
number of electron 674.0000009 magnetization 66.0853299
augmentation part 181.9074292 magnetization 46.5303590
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.436487 electrons x Angstroem
Tr[quadrupol] -14383.560703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.211981 eV
added-field ion interaction -112.603866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15388E+02 rms(broyden)= 0.15387E+02
rms(prec ) = 0.20495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5527
0.9769 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.83646753
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -404225.12189703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.71470179
PAW double counting = 55440.40886480 -53761.94326242
entropy T*S EENTRO = -0.00345039
eigenvalues EBANDS = -2379.46426608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -794.94264603 eV
energy without entropy = -794.93919564 energy(sigma->0) = -794.94149590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9931
total energy-change (2. order) : 0.3074063E+03 (-0.9600540E+01)
number of electron 674.0000010 magnetization 63.0370709
augmentation part 195.3139469 magnetization 51.6441994
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.212365 electrons x Angstroem
Tr[quadrupol] -14382.789384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043000 eV
added-field ion interaction 32.061543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87962E+01 rms(broyden)= 0.87959E+01
rms(prec ) = 0.98489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6029
1.3266 0.3280 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.67085756
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -404063.49725489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04506062
PAW double counting = 57245.79712147 -55589.78836677
entropy T*S EENTRO = 0.00760778
eigenvalues EBANDS = -2356.40157087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -487.53634932 eV
energy without entropy = -487.54395710 energy(sigma->0) = -487.53888525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.5017951E+02 (-0.6920699E+01)
number of electron 674.0000010 magnetization 60.3766531
augmentation part 199.3828694 magnetization 50.2357147
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.099398 electrons x Angstroem
Tr[quadrupol] -14361.812387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035360 eV
added-field ion interaction -35.634419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65158E+01 rms(broyden)= 0.65155E+01
rms(prec ) = 0.90582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
1.6882 0.6433 0.3414 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.98253573
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403408.94078075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95260775
PAW double counting = 60118.17117270 -58494.02640606
entropy T*S EENTRO = 0.00308821
eigenvalues EBANDS = -2866.12925176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.35683840 eV
energy without entropy = -437.35992660 energy(sigma->0) = -437.35786780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) : 0.6929498E+02 (-0.3235536E+01)
number of electron 674.0000010 magnetization 58.2160005
augmentation part 200.1204415 magnetization 41.7000905
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.051512 electrons x Angstroem
Tr[quadrupol] -14389.509174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032346 eV
added-field ion interaction -34.082333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21595E+01 rms(broyden)= 0.21591E+01
rms(prec ) = 0.22771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
1.9452 0.5944 0.5944 0.3257 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.53763542
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -404046.56828210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29103901
PAW double counting = 60653.16136793 -59026.02520823
entropy T*S EENTRO = -0.01410027
eigenvalues EBANDS = -2168.07450824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.06186070 eV
energy without entropy = -368.04776044 energy(sigma->0) = -368.05716061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) :-0.4372217E+01 (-0.1449642E+01)
number of electron 674.0000010 magnetization 56.9394540
augmentation part 201.2900937 magnetization 41.7472355
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.322537 electrons x Angstroem
Tr[quadrupol] -14383.951945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003043 eV
added-field ion interaction -10.454278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23541E+01 rms(broyden)= 0.23537E+01
rms(prec ) = 0.24900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6798
2.0734 0.5466 0.5466 0.1178 0.4889 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.19499311
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403888.13031614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.54161752
PAW double counting = 61400.29583886 -59780.23981177
entropy T*S EENTRO = 0.00145753
eigenvalues EBANDS = -2344.72805269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.43407780 eV
energy without entropy = -372.43553533 energy(sigma->0) = -372.43456364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) : 0.1353695E+01 (-0.3997852E+00)
number of electron 674.0000010 magnetization 54.9185653
augmentation part 201.2850318 magnetization 37.4945656
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.206668 electrons x Angstroem
Tr[quadrupol] -14384.476560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001250 eV
added-field ion interaction 7.931880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17353E+01 rms(broyden)= 0.17352E+01
rms(prec ) = 0.21470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
2.1803 0.6574 0.6574 0.6434 0.1178 0.3043 0.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.58294542
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403895.07217217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.39884018
PAW double counting = 61663.69562316 -60045.15978605
entropy T*S EENTRO = 0.00432424
eigenvalues EBANDS = -2354.16035308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.08038252 eV
energy without entropy = -371.08470676 energy(sigma->0) = -371.08182393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) :-0.5019461E+01 (-0.2802126E+00)
number of electron 674.0000010 magnetization 53.3540736
augmentation part 200.9138724 magnetization 37.8014526
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.335540 electrons x Angstroem
Tr[quadrupol] -14380.761085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003294 eV
added-field ion interaction 9.874634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15284E+01 rms(broyden)= 0.15283E+01
rms(prec ) = 0.16516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
2.0895 0.7991 0.7991 0.5525 0.5525 0.1178 0.2860 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.52365532
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403856.18420851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.55466765
PAW double counting = 61966.97623685 -60350.40147879
entropy T*S EENTRO = -0.00784198
eigenvalues EBANDS = -2394.19106992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.09984360 eV
energy without entropy = -376.09200162 energy(sigma->0) = -376.09722961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) :-0.2965714E+01 (-0.1673599E+00)
number of electron 674.0000010 magnetization 52.3304195
augmentation part 200.6990495 magnetization 36.2183812
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.222267 electrons x Angstroem
Tr[quadrupol] -14379.067992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001445 eV
added-field ion interaction 4.551630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13688E+01 rms(broyden)= 0.13688E+01
rms(prec ) = 0.15962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
1.9537 0.9603 0.9603 0.5514 0.5514 0.1178 0.2759 0.2759 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.20249918
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403837.58286249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.84378248
PAW double counting = 61862.08912396 -60243.20888895
entropy T*S EENTRO = -0.00298704
eigenvalues EBANDS = -2411.03642049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.06555757 eV
energy without entropy = -379.06257053 energy(sigma->0) = -379.06456189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) :-0.2368268E+01 (-0.9755315E-01)
number of electron 674.0000010 magnetization 49.8368956
augmentation part 200.5495154 magnetization 33.6869324
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.097249 electrons x Angstroem
Tr[quadrupol] -14379.555048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction 4.602880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11395E+01 rms(broyden)= 0.11395E+01
rms(prec ) = 0.13610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6833
1.7451 1.2904 1.2904 0.5144 0.5144 0.4900 0.1178 0.3294 0.3294 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.25491830
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403851.41090473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.36014793
PAW double counting = 61689.86609931 -60068.38533102
entropy T*S EENTRO = -0.00256018
eigenvalues EBANDS = -2400.74639051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.43382512 eV
energy without entropy = -381.43126494 energy(sigma->0) = -381.43297173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11454
total energy-change (2. order) :-0.6542478E+01 (-0.2346640E+00)
number of electron 674.0000010 magnetization 47.6616867
augmentation part 200.2548831 magnetization 32.5551463
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.226238 electrons x Angstroem
Tr[quadrupol] -14379.865221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001497 eV
added-field ion interaction 5.982979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10443E+01 rms(broyden)= 0.10443E+01
rms(prec ) = 0.11496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
1.8746 1.8746 1.0048 0.5715 0.5715 0.6710 0.1178 0.3151 0.3048 0.3048
0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.63379608
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403874.62917717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.01655268
PAW double counting = 61656.44167816 -60033.85918046
entropy T*S EENTRO = 0.00194857
eigenvalues EBANDS = -2382.21211635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.97630272 eV
energy without entropy = -387.97825129 energy(sigma->0) = -387.97695224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10663
total energy-change (2. order) :-0.3349223E+01 (-0.9290622E-01)
number of electron 674.0000010 magnetization 46.3338256
augmentation part 200.2013081 magnetization 31.6022622
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.295035 electrons x Angstroem
Tr[quadrupol] -14380.117823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002547 eV
added-field ion interaction 14.844471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71890E+00 rms(broyden)= 0.71888E+00
rms(prec ) = 0.77036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
1.9594 1.9594 0.8378 0.8378 0.6068 0.6068 0.1178 0.4264 0.3082 0.3027
0.3027 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.49423963
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403875.32865562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.28710982
PAW double counting = 61679.17086407 -60056.91168503
entropy T*S EENTRO = 0.00146438
eigenvalues EBANDS = -2390.66905846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.32552543 eV
energy without entropy = -391.32698981 energy(sigma->0) = -391.32601356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) :-0.2118816E+01 (-0.2442776E-01)
number of electron 674.0000010 magnetization 43.9829247
augmentation part 200.2497075 magnetization 29.6289471
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.294799 electrons x Angstroem
Tr[quadrupol] -14379.895194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002542 eV
added-field ion interaction 17.471339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67468E+00 rms(broyden)= 0.67468E+00
rms(prec ) = 0.72450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.0700 2.0700 0.8743 0.8743 0.6015 0.6015 0.6099 0.6099 0.1178 0.3157
0.3157 0.2514 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.12111111
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403865.75180379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.58007706
PAW double counting = 61650.52147095 -60028.33298670
entropy T*S EENTRO = -0.00355999
eigenvalues EBANDS = -2403.20884615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.44434172 eV
energy without entropy = -393.44078173 energy(sigma->0) = -393.44315505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.2801563E+01 (-0.5526007E-01)
number of electron 674.0000010 magnetization 40.0525424
augmentation part 200.3108644 magnetization 26.5867276
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.291960 electrons x Angstroem
Tr[quadrupol] -14379.729701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002494 eV
added-field ion interaction 18.174139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66559E+00 rms(broyden)= 0.66559E+00
rms(prec ) = 0.71294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
2.6580 1.8968 1.1922 1.1922 0.5787 0.5787 0.6590 0.6590 0.1178 0.3154
0.3154 0.2839 0.2580 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.82395950
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403858.97118592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.60206891
PAW double counting = 61604.81805398 -59982.56394772
entropy T*S EENTRO = -0.01280280
eigenvalues EBANDS = -2411.57224625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.24590452 eV
energy without entropy = -396.23310172 energy(sigma->0) = -396.24163692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12430
total energy-change (2. order) :-0.3867902E+01 (-0.1305792E+00)
number of electron 674.0000010 magnetization 37.4842200
augmentation part 200.3320474 magnetization 25.5063490
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.294714 electrons x Angstroem
Tr[quadrupol] -14379.973965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002541 eV
added-field ion interaction 17.466265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61476E+00 rms(broyden)= 0.61475E+00
rms(prec ) = 0.64019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7863
2.9392 1.9224 1.3402 1.3402 0.5829 0.5829 0.6567 0.6567 0.1178 0.3320
0.3127 0.3127 0.2727 0.2047 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.11603864
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403864.23966747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.96438548
PAW double counting = 61535.00023747 -59912.35794557
entropy T*S EENTRO = -0.01510637
eigenvalues EBANDS = -2407.21194452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.11380655 eV
energy without entropy = -400.09870017 energy(sigma->0) = -400.10877109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11599
total energy-change (2. order) :-0.2494598E+01 (-0.5325361E-01)
number of electron 674.0000010 magnetization 32.8350682
augmentation part 200.2688019 magnetization 21.7154230
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.272518 electrons x Angstroem
Tr[quadrupol] -14380.375180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002173 eV
added-field ion interaction 15.337719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49168E+00 rms(broyden)= 0.49167E+00
rms(prec ) = 0.49724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
3.5388 2.1849 1.5447 1.5447 0.5929 0.5929 0.6817 0.6817 0.4886 0.1178
0.3455 0.3134 0.3134 0.2530 0.2061 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.98786130
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403874.77537852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.08904901
PAW double counting = 61484.56315633 -59861.46767818
entropy T*S EENTRO = -0.01604003
eigenvalues EBANDS = -2395.61957059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.60840490 eV
energy without entropy = -402.59236488 energy(sigma->0) = -402.60305823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12668
total energy-change (2. order) :-0.4411264E+01 (-0.1279964E+00)
number of electron 674.0000010 magnetization 27.5561134
augmentation part 200.0884138 magnetization 18.0460905
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.170819 electrons x Angstroem
Tr[quadrupol] -14381.417459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000854 eV
added-field ion interaction 8.594636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42401E+00 rms(broyden)= 0.42400E+00
rms(prec ) = 0.43066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9335
4.9333 2.2499 1.6101 1.6101 0.7381 0.7381 0.5907 0.5907 0.5509 0.5509
0.1178 0.3125 0.3125 0.3044 0.2586 0.2051 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24609725
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403898.93735084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.59270973
PAW double counting = 61374.78066624 -59750.72549619
entropy T*S EENTRO = -0.01335427
eigenvalues EBANDS = -2366.59313649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.01966878 eV
energy without entropy = -407.00631451 energy(sigma->0) = -407.01521736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13098
total energy-change (2. order) :-0.3428062E+01 (-0.1377836E+00)
number of electron 674.0000010 magnetization 23.4504144
augmentation part 199.9707635 magnetization 16.0589616
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.014522 electrons x Angstroem
Tr[quadrupol] -14382.689734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.644002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47816E+00 rms(broyden)= 0.47815E+00
rms(prec ) = 0.49731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9541
5.6548 2.2660 1.6555 1.6555 0.8154 0.8154 0.5873 0.5873 0.5948 0.5948
0.1178 0.3104 0.3104 0.3131 0.2610 0.2325 0.2062 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29631028
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403918.89279628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83734826
PAW double counting = 61275.66842084 -59651.21738548
entropy T*S EENTRO = -0.02490181
eigenvalues EBANDS = -2339.74492233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44773075 eV
energy without entropy = -410.42282893 energy(sigma->0) = -410.43943014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12173
total energy-change (2. order) :-0.1469721E+01 (-0.6822906E-01)
number of electron 674.0000010 magnetization 21.9527441
augmentation part 199.9533112 magnetization 16.5101552
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.145631 electrons x Angstroem
Tr[quadrupol] -14384.074582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000620 eV
added-field ion interaction -5.589291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53502E+00 rms(broyden)= 0.53501E+00
rms(prec ) = 0.55509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
5.6577 2.2665 1.6560 1.6560 0.8157 0.8157 0.5873 0.5873 0.5948 0.5948
0.1178 0.3104 0.3104 0.3130 0.2610 0.2322 0.2063 0.1961 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06240350
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403933.59821155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58920723
PAW double counting = 61220.03354748 -59595.77031398
entropy T*S EENTRO = -0.02990089
eigenvalues EBANDS = -2318.83437910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.91745153 eV
energy without entropy = -411.88755064 energy(sigma->0) = -411.90748457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.4195838E+00 (-0.8617834E-02)
number of electron 674.0000010 magnetization 22.1799198
augmentation part 199.9375100 magnetization 17.4771872
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.209820 electrons x Angstroem
Tr[quadrupol] -14384.833723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001288 eV
added-field ion interaction -6.174817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51711E+00 rms(broyden)= 0.51711E+00
rms(prec ) = 0.52881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
5.5730 2.2422 1.6384 1.6384 0.8178 0.8178 0.5875 0.5875 0.6014 0.6014
0.3988 0.1178 0.3102 0.3102 0.3154 0.2660 0.2480 0.2066 0.1975 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.47620962
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403941.44329308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20211442
PAW double counting = 61199.21950749 -59574.97491720
entropy T*S EENTRO = -0.02746601
eigenvalues EBANDS = -2310.41938638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33703535 eV
energy without entropy = -412.30956934 energy(sigma->0) = -412.32788002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10754
total energy-change (2. order) :-0.2504956E-01 (-0.1022565E-02)
number of electron 674.0000010 magnetization 23.1260662
augmentation part 199.9421707 magnetization 18.3043214
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.199764 electrons x Angstroem
Tr[quadrupol] -14384.690562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001167 eV
added-field ion interaction -6.474882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51458E+00 rms(broyden)= 0.51458E+00
rms(prec ) = 0.52673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8534
5.5544 2.2432 1.6364 1.6364 0.5745 0.8211 0.8211 0.5873 0.5873 0.6006
0.6006 0.1178 0.3098 0.3098 0.3145 0.2657 0.2442 0.2072 0.1978 0.1454
0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.17626555
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403940.22216891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17297390
PAW double counting = 61202.74161783 -59578.50689450
entropy T*S EENTRO = -0.02828180
eigenvalues EBANDS = -2311.32579276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36208491 eV
energy without entropy = -412.33380311 energy(sigma->0) = -412.35265765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) : 0.1532793E+00 (-0.1343968E-02)
number of electron 674.0000010 magnetization 26.8547656
augmentation part 199.9518989 magnetization 21.4755125
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.165975 electrons x Angstroem
Tr[quadrupol] -14384.350613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000806 eV
added-field ion interaction -5.379703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49635E+00 rms(broyden)= 0.49635E+00
rms(prec ) = 0.50559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
5.6651 2.9578 2.3081 1.6353 1.6353 0.9008 0.9008 0.5868 0.5868 0.6237
0.6237 0.5092 0.5092 0.1178 0.3128 0.3128 0.3133 0.2598 0.2504 0.2054
0.1959 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.27180556
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403936.31000236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32244290
PAW double counting = 61209.64990776 -59585.36710443
entropy T*S EENTRO = -0.03088913
eigenvalues EBANDS = -2316.37516169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20880561 eV
energy without entropy = -412.17791648 energy(sigma->0) = -412.19850924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14129
total energy-change (2. order) : 0.3921815E+00 (-0.1267750E-01)
number of electron 674.0000010 magnetization 31.4585799
augmentation part 199.9369128 magnetization 23.8994801
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.061964 electrons x Angstroem
Tr[quadrupol] -14383.324481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -1.823557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47932E+00 rms(broyden)= 0.47931E+00
rms(prec ) = 0.48745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
6.0090 5.3047 2.3182 1.6328 1.6328 0.9680 0.9680 0.5885 0.5885 0.6357
0.6357 0.5587 0.5587 0.1178 0.3137 0.3137 0.3181 0.3082 0.2537 0.2537
0.2053 0.1957 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.82864553
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403925.68727740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94075274
PAW double counting = 61207.36639979 -59582.68480492
entropy T*S EENTRO = -0.02374871
eigenvalues EBANDS = -2331.18678693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81662412 eV
energy without entropy = -411.79287541 energy(sigma->0) = -411.80870789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14859
total energy-change (2. order) : 0.5908946E+00 (-0.1716472E-01)
number of electron 674.0000010 magnetization 33.7052262
augmentation part 199.9370697 magnetization 24.2638688
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.024253 electrons x Angstroem
Tr[quadrupol] -14382.085285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.641377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58888E+00 rms(broyden)= 0.58887E+00
rms(prec ) = 0.60044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
5.9586 5.8929 2.3196 1.6235 1.6235 0.9653 0.9653 0.5889 0.5889 0.6360
0.6360 0.5729 0.5729 0.1178 0.3142 0.3142 0.3240 0.3113 0.2546 0.2546
0.2053 0.1956 0.1786 0.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29367476
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403909.29040185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95227691
PAW double counting = 61223.78813532 -59599.07793486
entropy T*S EENTRO = -0.00934189
eigenvalues EBANDS = -2350.51233370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22572953 eV
energy without entropy = -411.21638764 energy(sigma->0) = -411.22261557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11636
total energy-change (2. order) : 0.4557767E+00 (-0.2838828E-02)
number of electron 674.0000010 magnetization 20.9716063
augmentation part 199.9442603 magnetization 10.9949455
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.068880 electrons x Angstroem
Tr[quadrupol] -14381.402595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 1.821553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65360E+00 rms(broyden)= 0.65360E+00
rms(prec ) = 0.66003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
8.0493 2.0612 2.0612 2.3038 1.7280 1.7280 0.9835 0.9835 0.5879 0.5879
0.6672 0.6672 0.5587 0.5074 0.1178 0.3589 0.3137 0.3137 0.3132 0.2579
0.2506 0.2053 0.1958 0.2023 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47372914
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403900.23839883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.57536310
PAW double counting = 61238.34845579 -59613.66272135
entropy T*S EENTRO = -0.00648612
eigenvalues EBANDS = -2360.89009032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76995280 eV
energy without entropy = -410.76346668 energy(sigma->0) = -410.76779076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16289
total energy-change (2. order) :-0.1933172E+01 (-0.6233214E-01)
number of electron 674.0000010 magnetization 11.2589470
augmentation part 199.8824852 magnetization 6.3832436
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.255672 electrons x Angstroem
Tr[quadrupol] -14385.686872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001912 eV
added-field ion interaction -2.947236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61047E+00 rms(broyden)= 0.61043E+00
rms(prec ) = 0.61791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
11.5858 2.6818 2.6818 2.2865 1.7765 1.7765 1.0034 1.0034 0.5876 0.5876
0.6907 0.6907 0.6015 0.6015 0.1178 0.3962 0.3132 0.3132 0.3163 0.3163
0.2565 0.2499 0.2054 0.1784 0.1957 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70316613
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403949.96928993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00393829
PAW double counting = 61138.90556657 -59514.21430727
entropy T*S EENTRO = -0.02997926
eigenvalues EBANDS = -2305.73241531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70312500 eV
energy without entropy = -412.67314574 energy(sigma->0) = -412.69313192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15856
total energy-change (2. order) :-0.9146796E+00 (-0.3414115E-01)
number of electron 674.0000010 magnetization 3.2050617
augmentation part 199.8590459 magnetization 1.7358583
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.430878 electrons x Angstroem
Tr[quadrupol] -14387.537418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005431 eV
added-field ion interaction -22.964918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52811E+00 rms(broyden)= 0.52809E+00
rms(prec ) = 0.53742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
14.9730 2.7917 2.7917 2.2608 1.7709 1.7709 0.9742 0.9742 0.7297 0.7297
0.5871 0.5871 0.6132 0.6132 0.1178 0.3710 0.3710 0.3120 0.3120 0.3223
0.2655 0.2597 0.2465 0.2053 0.1954 0.1778 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.68196506
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403976.00512194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99489369
PAW double counting = 61081.44542698 -59457.00861592
entropy T*S EENTRO = 0.01409117
eigenvalues EBANDS = -2259.37063938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61780458 eV
energy without entropy = -413.63189575 energy(sigma->0) = -413.62250164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14997
total energy-change (2. order) :-0.7003996E+00 (-0.2259736E-01)
number of electron 674.0000010 magnetization 2.9088839
augmentation part 199.9072449 magnetization 2.4380692
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.549826 electrons x Angstroem
Tr[quadrupol] -14388.608478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008844 eV
added-field ion interaction -39.147437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33606E+00 rms(broyden)= 0.33606E+00
rms(prec ) = 0.34448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
15.2717 2.7424 2.7424 2.2240 1.7922 1.7922 0.9080 0.9080 0.7574 0.7574
0.5864 0.5864 0.6554 0.5407 0.1178 0.4100 0.3421 0.3421 0.3103 0.3103
0.3254 0.3254 0.2557 0.2502 0.2054 0.1957 0.1783 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.49603363
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403989.17877929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23757827
PAW double counting = 61051.03749258 -59426.95287799
entropy T*S EENTRO = 0.00167771
eigenvalues EBANDS = -2229.58952491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31820422 eV
energy without entropy = -414.31988193 energy(sigma->0) = -414.31876346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11162
total energy-change (2. order) :-0.1183310E-01 (-0.1920897E-02)
number of electron 674.0000010 magnetization 4.6689963
augmentation part 199.9373592 magnetization 4.3422587
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.554310 electrons x Angstroem
Tr[quadrupol] -14388.358563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008989 eV
added-field ion interaction -44.428196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29893E+00 rms(broyden)= 0.29893E+00
rms(prec ) = 0.30900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
15.4550 2.8082 2.8082 2.0966 1.8880 1.8880 0.9205 0.9205 0.8600 0.8600
0.5877 0.5877 0.6964 0.6170 0.6170 0.5078 0.4249 0.1178 0.3128 0.3128
0.3163 0.3163 0.2576 0.2497 0.2053 0.2133 0.1956 0.1781 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.21512976
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403984.65083202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21467404
PAW double counting = 61072.99923917 -59449.17940674
entropy T*S EENTRO = 0.00111603
eigenvalues EBANDS = -2228.56015332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33003732 eV
energy without entropy = -414.33115335 energy(sigma->0) = -414.33040933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11805
total energy-change (2. order) :-0.1875646E+00 (-0.3781031E-02)
number of electron 674.0000010 magnetization 4.1564587
augmentation part 199.9694462 magnetization 3.5030351
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.532594 electrons x Angstroem
Tr[quadrupol] -14387.782375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008298 eV
added-field ion interaction -44.276674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28032E+00 rms(broyden)= 0.28032E+00
rms(prec ) = 0.29711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
18.5857 2.9447 2.9447 2.1563 2.1563 1.6575 1.0605 1.0605 1.0534 1.0534
0.5875 0.5875 0.6783 0.6783 0.5841 0.5841 0.1178 0.3777 0.3519 0.3124
0.3124 0.3184 0.2708 0.2572 0.2476 0.2053 0.1954 0.1896 0.1781 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.36734254
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403971.37368828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99227371
PAW double counting = 61128.01965767 -59504.70290906
entropy T*S EENTRO = 0.00421567
eigenvalues EBANDS = -2241.45469000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51760197 eV
energy without entropy = -414.52181764 energy(sigma->0) = -414.51900719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11865
total energy-change (2. order) :-0.2309711E+00 (-0.3611936E-02)
number of electron 674.0000010 magnetization 2.5575253
augmentation part 200.0274202 magnetization 1.9908237
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.524501 electrons x Angstroem
Tr[quadrupol] -14387.499957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008048 eV
added-field ion interaction -43.603907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20220E+00 rms(broyden)= 0.20220E+00
rms(prec ) = 0.21915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
21.0837 2.8104 2.8104 2.2854 2.2854 1.5562 1.1678 1.1678 1.0566 1.0566
0.5874 0.5874 0.6774 0.6774 0.5459 0.5459 0.5331 0.1178 0.3961 0.3127
0.3127 0.3221 0.3221 0.2674 0.2579 0.2474 0.2053 0.1956 0.1893 0.1782
0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.04035925
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403951.57787587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55733747
PAW double counting = 61190.81400276 -59568.39309579
entropy T*S EENTRO = 0.00280177
eigenvalues EBANDS = -2260.82229846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74857308 eV
energy without entropy = -414.75137485 energy(sigma->0) = -414.74950701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10838
total energy-change (2. order) :-0.1158613E+00 (-0.1648310E-02)
number of electron 674.0000010 magnetization 1.7604867
augmentation part 200.0557725 magnetization 1.5132497
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.524641 electrons x Angstroem
Tr[quadrupol] -14387.640587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008052 eV
added-field ion interaction -42.050255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15313E+00 rms(broyden)= 0.15313E+00
rms(prec ) = 0.16544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
22.7541 2.7331 2.7331 2.3657 2.3657 1.5004 1.3157 1.3157 1.0815 1.0815
0.7243 0.7243 0.5871 0.5871 0.6136 0.6136 0.6073 0.1178 0.3694 0.3694
0.3122 0.3122 0.3241 0.3030 0.2569 0.2550 0.2460 0.2053 0.1956 0.1892
0.1782 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.59400737
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403942.82584224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31849096
PAW double counting = 61189.10382128 -59566.90973844
entropy T*S EENTRO = 0.00009435
eigenvalues EBANDS = -2270.77546342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86443436 eV
energy without entropy = -414.86452871 energy(sigma->0) = -414.86446581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10587
total energy-change (2. order) :-0.2088103E+00 (-0.1106403E-02)
number of electron 674.0000010 magnetization 1.5417250
augmentation part 200.0979125 magnetization 1.4617909
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.486008 electrons x Angstroem
Tr[quadrupol] -14387.337798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006910 eV
added-field ion interaction -37.503684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12018E+00 rms(broyden)= 0.12017E+00
rms(prec ) = 0.13094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
23.0934 2.6896 2.6896 2.4441 2.4441 1.5280 1.4027 1.4027 1.0305 1.0305
0.8025 0.8025 0.5873 0.5873 0.6456 0.6456 0.5355 0.5355 0.1178 0.4093
0.3518 0.3128 0.3128 0.3171 0.2890 0.2570 0.2513 0.2449 0.2053 0.1956
0.1892 0.1782 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.14172058
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403922.54024464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96276403
PAW double counting = 61191.82567039 -59569.87300880
entropy T*S EENTRO = -0.00092946
eigenvalues EBANDS = -2295.21941254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07324465 eV
energy without entropy = -415.07231519 energy(sigma->0) = -415.07293483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10736
total energy-change (2. order) :-0.1466419E+00 (-0.9050253E-03)
number of electron 674.0000010 magnetization 1.4902937
augmentation part 200.1218594 magnetization 1.4507072
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.452331 electrons x Angstroem
Tr[quadrupol] -14386.973619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005986 eV
added-field ion interaction -32.205831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91655E-01 rms(broyden)= 0.91653E-01
rms(prec ) = 0.98243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4602
23.1767 2.6471 2.6471 2.5699 2.5699 1.6953 1.4291 1.4291 0.9577 0.9577
0.9032 0.9032 0.5873 0.5873 0.6868 0.6868 0.5777 0.5777 0.1178 0.3764
0.3764 0.3126 0.3126 0.3195 0.3000 0.2629 0.2567 0.2479 0.2361 0.2053
0.1956 0.1892 0.1782 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.44049803
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403904.78164141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72162991
PAW double counting = 61202.22900458 -59580.44783807
entropy T*S EENTRO = -0.00142435
eigenvalues EBANDS = -2318.01031106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21988659 eV
energy without entropy = -415.21846223 energy(sigma->0) = -415.21941180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) :-0.1424452E+00 (-0.7836365E-03)
number of electron 674.0000010 magnetization 1.4854756
augmentation part 200.1367672 magnetization 1.4445961
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.411893 electrons x Angstroem
Tr[quadrupol] -14386.441181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004963 eV
added-field ion interaction -28.097732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79313E-01 rms(broyden)= 0.79311E-01
rms(prec ) = 0.84805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
23.2721 2.6248 2.6248 2.7240 2.7240 2.0070 1.4437 1.4437 0.9764 0.9764
0.9370 0.9370 0.7138 0.7138 0.5874 0.5874 0.5887 0.5887 0.1178 0.3988
0.3988 0.3466 0.3128 0.3128 0.3160 0.2917 0.2565 0.2522 0.2451 0.2053
0.1956 0.1782 0.1893 0.1682 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.54961955
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403885.56602480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50212536
PAW double counting = 61210.36486784 -59588.66621867
entropy T*S EENTRO = -0.00218151
eigenvalues EBANDS = -2341.17471535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36233181 eV
energy without entropy = -415.36015030 energy(sigma->0) = -415.36160464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.1093400E+00 (-0.1058883E-02)
number of electron 674.0000010 magnetization 1.4675084
augmentation part 200.1493659 magnetization 1.4008481
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.358474 electrons x Angstroem
Tr[quadrupol] -14385.666417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003759 eV
added-field ion interaction -23.384101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63145E-01 rms(broyden)= 0.63142E-01
rms(prec ) = 0.67258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
23.3447 2.6335 2.6335 2.8053 2.8053 2.5410 1.4847 1.4847 0.9905 0.9905
0.9657 0.9657 0.7279 0.7279 0.5873 0.5873 0.5975 0.5975 0.5497 0.1178
0.3779 0.3779 0.3128 0.3128 0.3155 0.3155 0.2802 0.2572 0.2503 0.2426
0.2053 0.1956 0.1892 0.1782 0.1679 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.26445440
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403860.27877680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30899322
PAW double counting = 61212.49735801 -59590.78109498
entropy T*S EENTRO = -0.00230254
eigenvalues EBANDS = -2371.11049895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47167186 eV
energy without entropy = -415.46936932 energy(sigma->0) = -415.47090435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12150
total energy-change (2. order) :-0.8926455E-01 (-0.1601694E-02)
number of electron 674.0000010 magnetization 1.4146177
augmentation part 200.1668442 magnetization 1.3039683
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.289380 electrons x Angstroem
Tr[quadrupol] -14384.544530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002450 eV
added-field ion interaction -17.150147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56831E-01 rms(broyden)= 0.56828E-01
rms(prec ) = 0.65220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
23.2244 3.0534 2.9010 2.9010 2.6246 2.6246 1.5122 1.5122 1.1376 0.9818
0.9818 0.8740 0.8740 0.5873 0.5873 0.7014 0.7014 0.6089 0.6089 0.4924
0.1178 0.3695 0.3695 0.3126 0.3126 0.3205 0.3008 0.2736 0.2569 0.2502
0.2421 0.2053 0.1956 0.1892 0.1782 0.1682 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.49971764
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403825.08042024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11422432
PAW double counting = 61208.42300455 -59586.60582116
entropy T*S EENTRO = -0.00190462
eigenvalues EBANDS = -2412.53993268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56093640 eV
energy without entropy = -415.55903178 energy(sigma->0) = -415.56030153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12665
total energy-change (2. order) :-0.1088132E+00 (-0.2062429E-02)
number of electron 674.0000010 magnetization 1.3589522
augmentation part 200.1959845 magnetization 1.1993349
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.211157 electrons x Angstroem
Tr[quadrupol] -14383.081682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001304 eV
added-field ion interaction -11.254258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50971E-01 rms(broyden)= 0.50966E-01
rms(prec ) = 0.52388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
22.9604 5.1192 2.6156 2.6156 2.6390 2.6390 1.6672 1.4442 1.4442 0.9727
0.9727 0.9901 0.9901 0.7113 0.7113 0.5873 0.5873 0.6044 0.6044 0.5917
0.1178 0.3844 0.3844 0.3590 0.3129 0.3129 0.3138 0.3018 0.2691 0.2572
0.2500 0.2418 0.2053 0.1956 0.1892 0.1782 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.39675194
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403784.19516408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87931737
PAW double counting = 61217.86108530 -59596.10356159
entropy T*S EENTRO = -0.00169742
eigenvalues EBANDS = -2459.13667691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66974962 eV
energy without entropy = -415.66805220 energy(sigma->0) = -415.66918382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12197
total energy-change (2. order) :-0.8476243E-01 (-0.1386944E-02)
number of electron 674.0000010 magnetization 1.0996106
augmentation part 200.2149529 magnetization 0.8976559
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.145684 electrons x Angstroem
Tr[quadrupol] -14381.741041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000621 eV
added-field ion interaction -7.330000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63408E-01 rms(broyden)= 0.63405E-01
rms(prec ) = 0.68086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
22.9929 6.4540 2.6274 2.6274 2.5429 2.5429 1.9090 1.4486 1.4486 0.9671
0.9671 0.9985 0.9985 0.7263 0.7263 0.5873 0.5873 0.6348 0.6082 0.6082
0.1178 0.4256 0.4060 0.3682 0.3128 0.3128 0.3205 0.3205 0.3010 0.2677
0.2572 0.2498 0.2419 0.2053 0.1956 0.1892 0.1782 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.32169348
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403750.88714875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71782762
PAW double counting = 61233.52795291 -59611.85317468
entropy T*S EENTRO = -0.00125599
eigenvalues EBANDS = -2496.21060241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75451205 eV
energy without entropy = -415.75325606 energy(sigma->0) = -415.75409339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11011
total energy-change (2. order) :-0.5798079E-01 (-0.3634426E-03)
number of electron 674.0000010 magnetization 0.5033271
augmentation part 200.2178690 magnetization 0.3282827
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.125710 electrons x Angstroem
Tr[quadrupol] -14381.260764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000462 eV
added-field ion interaction -5.199803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48125E-01 rms(broyden)= 0.48124E-01
rms(prec ) = 0.50211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
23.3279 7.4363 2.6414 2.6414 2.5294 2.5294 2.1841 1.4743 1.4743 0.9655
0.9655 1.0216 1.0216 0.8488 0.5873 0.5873 0.7149 0.7149 0.6304 0.6109
0.6109 0.1178 0.4004 0.3774 0.3774 0.3129 0.3129 0.3117 0.3117 0.2845
0.2655 0.2571 0.2499 0.2419 0.2053 0.1956 0.1892 0.1782 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.45204928
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403739.06685643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64661483
PAW double counting = 61238.52754852 -59616.86031415
entropy T*S EENTRO = -0.00132582
eigenvalues EBANDS = -2510.14040485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81249284 eV
energy without entropy = -415.81116702 energy(sigma->0) = -415.81205090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.9024649E-01 (-0.3783906E-03)
number of electron 674.0000010 magnetization 0.1248053
augmentation part 200.2173226 magnetization 0.0578026
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.128575 electrons x Angstroem
Tr[quadrupol] -14381.084430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction -5.318311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31261E-01 rms(broyden)= 0.31260E-01
rms(prec ) = 0.34957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
23.3697 7.8953 2.6374 2.6374 2.5932 2.5932 2.3619 1.4702 1.4702 1.1291
1.1291 0.9619 0.9619 0.8745 0.5873 0.5873 0.7099 0.7099 0.6946 0.6057
0.6057 0.1178 0.3923 0.3923 0.3853 0.3492 0.3127 0.3127 0.3212 0.2987
0.2707 0.2568 0.2568 0.2497 0.2416 0.2053 0.1956 0.1892 0.1782 0.1682
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.33352050
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403735.78780192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56110830
PAW double counting = 61236.67417700 -59614.99669105
entropy T*S EENTRO = -0.00153534
eigenvalues EBANDS = -2513.31571260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90273933 eV
energy without entropy = -415.90120399 energy(sigma->0) = -415.90222755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10863
total energy-change (2. order) :-0.2592851E-01 (-0.2028185E-03)
number of electron 674.0000010 magnetization 0.1622175
augmentation part 200.2154506 magnetization 0.1671989
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.136869 electrons x Angstroem
Tr[quadrupol] -14380.968915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction -5.661392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23078E-01 rms(broyden)= 0.23078E-01
rms(prec ) = 0.26183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
23.2077 8.3870 2.6321 2.6321 2.7147 2.7147 2.3172 1.4795 1.4795 1.2593
1.2593 0.9651 0.9651 0.8824 0.8824 0.7152 0.7152 0.5873 0.5873 0.5831
0.5831 0.5728 0.4593 0.1178 0.3762 0.3762 0.3128 0.3128 0.3263 0.3164
0.3009 0.2707 0.2571 0.2512 0.2487 0.2418 0.2053 0.1956 0.1892 0.1782
0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.99037449
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403734.67503205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53874937
PAW double counting = 61235.34755945 -59613.67144253
entropy T*S EENTRO = -0.00164490
eigenvalues EBANDS = -2514.08742745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92866784 eV
energy without entropy = -415.92702294 energy(sigma->0) = -415.92811954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) :-0.3186119E-01 (-0.1293039E-03)
number of electron 674.0000010 magnetization 0.0694104
augmentation part 200.2071070 magnetization 0.0625140
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.145326 electrons x Angstroem
Tr[quadrupol] -14380.852463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction -6.011188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15878E-01 rms(broyden)= 0.15877E-01
rms(prec ) = 0.17353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
23.4842 9.1879 2.6365 2.6365 2.8569 2.8569 2.1595 1.6728 1.4857 1.4857
1.1407 0.9654 0.9654 0.9968 0.9968 0.7167 0.7167 0.5873 0.5873 0.6043
0.6043 0.5890 0.4632 0.4321 0.1178 0.3735 0.3735 0.3128 0.3128 0.3170
0.3170 0.2979 0.2699 0.2569 0.2418 0.2506 0.2477 0.2053 0.1956 0.1892
0.1782 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.64050904
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403734.85229189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52052683
PAW double counting = 61234.69877837 -59612.98860996
entropy T*S EENTRO = -0.00173414
eigenvalues EBANDS = -2513.60790308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96052903 eV
energy without entropy = -415.95879489 energy(sigma->0) = -415.95995099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.3959570E-01 (-0.1021338E-03)
number of electron 674.0000010 magnetization -0.1117540
augmentation part 200.1979024 magnetization -0.1050003
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.157125 electrons x Angstroem
Tr[quadrupol] -14380.815284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000722 eV
added-field ion interaction -6.499245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10799E-01 rms(broyden)= 0.10798E-01
rms(prec ) = 0.12032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
23.8937 9.8189 3.0274 3.0274 2.6331 2.6331 2.0887 2.0887 1.4355 1.4355
1.1411 1.0698 1.0698 0.9619 0.9619 0.7171 0.7171 0.5873 0.5873 0.6453
0.6453 0.5715 0.5715 0.4731 0.1178 0.3788 0.3788 0.3128 0.3128 0.3419
0.3203 0.3070 0.2953 0.2690 0.2053 0.2571 0.2503 0.2418 0.2463 0.1956
0.1892 0.1782 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.15234728
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403736.40690338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49811881
PAW double counting = 61233.08818437 -59611.34559521
entropy T*S EENTRO = -0.00175519
eigenvalues EBANDS = -2511.61471720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00012473 eV
energy without entropy = -415.99836954 energy(sigma->0) = -415.99953967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.4727480E-01 (-0.5370626E-04)
number of electron 674.0000010 magnetization -0.1280522
augmentation part 200.1938963 magnetization -0.0877795
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.170696 electrons x Angstroem
Tr[quadrupol] -14380.864529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000852 eV
added-field ion interaction -7.060577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11316E-01 rms(broyden)= 0.11315E-01
rms(prec ) = 0.11976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5601
23.9648 9.8684 2.4288 2.4288 2.4891 2.4891 1.7600 1.7600 1.0223 1.0223
1.1077 1.1077 1.1255 0.7660 0.7660 0.6883 0.6883 0.6432 0.6432 0.4653
0.4027 0.3537 0.3537 0.3383 0.1645 0.1711 0.1670 0.1779 0.1998 0.1981
0.1889 0.3025 0.3025 0.2977 0.2850 0.2718 0.2578 0.2500 0.2461 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59088533
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403738.80397635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46218525
PAW double counting = 61231.71699940 -59609.98152127
entropy T*S EENTRO = -0.00177662
eigenvalues EBANDS = -2508.66039106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04739953 eV
energy without entropy = -416.04562292 energy(sigma->0) = -416.04680733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11275
total energy-change (2. order) :-0.2418899E-01 (-0.4832385E-04)
number of electron 674.0000010 magnetization 0.0195016
augmentation part 200.1879127 magnetization 0.0614950
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.189410 electrons x Angstroem
Tr[quadrupol] -14380.987168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001050 eV
added-field ion interaction -7.834661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87436E-02 rms(broyden)= 0.87420E-02
rms(prec ) = 0.91697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
23.6045 10.7753 2.4613 2.4613 2.5940 2.5500 1.8553 1.8553 1.0117 1.0117
1.1377 1.1061 1.1061 0.8867 0.8867 0.6882 0.6882 0.6356 0.6356 0.5743
0.4332 0.3775 0.3559 0.3559 0.1672 0.1672 0.1784 0.1784 0.1987 0.1987
0.1889 0.3251 0.3007 0.3007 0.2939 0.2841 0.2708 0.2579 0.2499 0.2458
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.81660427
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403743.79229975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46218850
PAW double counting = 61228.70360913 -59606.94606478
entropy T*S EENTRO = -0.00173050
eigenvalues EBANDS = -2502.94409118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07158853 eV
energy without entropy = -416.06985803 energy(sigma->0) = -416.07101170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.2216264E-01 (-0.2478192E-04)
number of electron 674.0000010 magnetization 0.0102922
augmentation part 200.1866515 magnetization 0.0176335
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.195415 electrons x Angstroem
Tr[quadrupol] -14381.011308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001117 eV
added-field ion interaction -7.499992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47135E-02 rms(broyden)= 0.47126E-02
rms(prec ) = 0.56450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
23.6660 11.1683 3.1194 2.4523 2.4523 2.4920 1.8502 1.8502 1.0125 1.0125
1.2266 1.1167 1.1167 1.0104 1.0104 0.6828 0.6828 0.6637 0.6507 0.6507
0.5149 0.3747 0.3712 0.3542 0.3542 0.1676 0.1670 0.1801 0.1801 0.1988
0.1988 0.1887 0.3172 0.3003 0.3003 0.2939 0.2795 0.2579 0.2496 0.2459
0.2416 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.15120580
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403744.73768103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44664336
PAW double counting = 61228.29222679 -59606.53353895
entropy T*S EENTRO = -0.00180738
eigenvalues EBANDS = -2502.34099554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09375117 eV
energy without entropy = -416.09194379 energy(sigma->0) = -416.09314871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9110
total energy-change (2. order) :-0.8793063E-02 (-0.8641478E-05)
number of electron 674.0000010 magnetization -0.0214968
augmentation part 200.1866230 magnetization -0.0160151
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.201582 electrons x Angstroem
Tr[quadrupol] -14381.049295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001189 eV
added-field ion interaction -7.736695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38128E-02 rms(broyden)= 0.38124E-02
rms(prec ) = 0.48325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
23.7421 11.4162 3.4565 2.4531 2.4531 2.4893 1.8994 1.8994 1.3213 0.9935
0.9935 1.1125 1.1125 1.1106 1.1106 0.6792 0.6792 0.6728 0.6728 0.6687
0.5700 0.4217 0.3916 0.3572 0.3572 0.1669 0.1676 0.1787 0.1787 0.1991
0.1991 0.1887 0.3338 0.3149 0.3023 0.3023 0.2976 0.2579 0.2498 0.2459
0.2416 0.2747 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91443108
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403745.97450846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44089105
PAW double counting = 61227.25819475 -59605.50111293
entropy T*S EENTRO = -0.00182083
eigenvalues EBANDS = -2500.86881468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10254423 eV
energy without entropy = -416.10072341 energy(sigma->0) = -416.10193729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8060
total energy-change (2. order) :-0.2351284E-02 (-0.3741318E-05)
number of electron 674.0000010 magnetization -0.0151141
augmentation part 200.1868742 magnetization -0.0054545
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.205646 electrons x Angstroem
Tr[quadrupol] -14381.084220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction -7.892692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36396E-02 rms(broyden)= 0.36394E-02
rms(prec ) = 0.48021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
23.6274 11.6706 3.6546 2.4464 2.4464 2.4879 2.0744 2.0744 1.2851 1.2760
1.2760 0.9892 0.9892 1.0510 1.0510 0.6867 0.6867 0.6798 0.6798 0.6501
0.6501 0.4962 0.3660 0.3660 0.3835 0.3719 0.1666 0.1675 0.1763 0.1763
0.1986 0.1986 0.1886 0.3244 0.3051 0.3051 0.2984 0.2867 0.2710 0.2624
0.2579 0.2498 0.2459 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.75838553
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403746.84185766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43980743
PAW double counting = 61226.33613888 -59604.57805576
entropy T*S EENTRO = -0.00183421
eigenvalues EBANDS = -2499.84767550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10489552 eV
energy without entropy = -416.10306131 energy(sigma->0) = -416.10428411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7209
total energy-change (2. order) :-0.1197290E-02 (-0.2115626E-05)
number of electron 674.0000010 magnetization 0.0114732
augmentation part 200.1869715 magnetization 0.0179713
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.209682 electrons x Angstroem
Tr[quadrupol] -14380.768620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001286 eV
added-field ion interaction -14.929290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31245E-02 rms(broyden)= 0.31243E-02
rms(prec ) = 0.42962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
13.2855 9.9683 3.3779 2.1807 2.1807 2.4449 2.0358 1.4731 1.3371 1.3371
1.2087 0.9217 0.9217 0.7705 0.6876 0.6876 0.6107 0.6107 0.5468 0.5011
0.4371 0.3847 0.1669 0.1684 0.1771 0.1771 0.1895 0.1951 0.3418 0.3186
0.3186 0.3155 0.3008 0.2785 0.2707 0.2407 0.2434 0.2490 0.2522 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.72173820
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403747.67607505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44040579
PAW double counting = 61225.69338443 -59603.93230626
entropy T*S EENTRO = -0.00184318
eigenvalues EBANDS = -2491.98159252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10609281 eV
energy without entropy = -416.10424963 energy(sigma->0) = -416.10547842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6576
total energy-change (2. order) : 0.5082198E-03 (-0.1519539E-05)
number of electron 674.0000010 magnetization -0.0161834
augmentation part 200.1874485 magnetization -0.0152865
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.210303 electrons x Angstroem
Tr[quadrupol] -14380.617644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001294 eV
added-field ion interaction -18.110832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17932E-02 rms(broyden)= 0.17928E-02
rms(prec ) = 0.22767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
13.5258 9.8425 3.7860 2.2294 2.2294 2.3847 2.3847 1.4849 1.3237 1.3237
1.1866 0.9348 0.9348 0.9318 0.6721 0.6721 0.6596 0.6523 0.5137 0.5137
0.4865 0.3910 0.3910 0.1498 0.1679 0.1669 0.1777 0.1888 0.1952 0.3390
0.3209 0.3209 0.3120 0.2981 0.2786 0.2680 0.2408 0.2431 0.2526 0.2485
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.54018889
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403747.88616378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44239726
PAW double counting = 61225.71948129 -59603.95581906
entropy T*S EENTRO = -0.00181559
eigenvalues EBANDS = -2488.59404937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10558459 eV
energy without entropy = -416.10376900 energy(sigma->0) = -416.10497939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6856
total energy-change (2. order) :-0.1380811E-02 (-0.1491920E-05)
number of electron 674.0000010 magnetization -0.0203530
augmentation part 200.1872516 magnetization -0.0150403
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.214425 electrons x Angstroem
Tr[quadrupol] -14380.592377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001345 eV
added-field ion interaction -19.745337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12601E-02 rms(broyden)= 0.12596E-02
rms(prec ) = 0.14048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
13.5473 10.2613 4.0288 2.3516 2.3516 2.4344 2.4344 1.4616 1.3214 1.3214
1.2073 1.1063 0.9363 0.9363 0.7355 0.6800 0.6800 0.6466 0.6466 0.5500
0.4934 0.4644 0.1300 0.3859 0.3679 0.1679 0.1669 0.1779 0.1888 0.1950
0.3350 0.3074 0.3074 0.3096 0.2980 0.2776 0.2680 0.2400 0.2525 0.2435
0.2490 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.90563258
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403748.99570016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44369120
PAW double counting = 61225.47236852 -59603.70911683
entropy T*S EENTRO = -0.00181835
eigenvalues EBANDS = -2485.85221813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10696540 eV
energy without entropy = -416.10514705 energy(sigma->0) = -416.10635928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6572
total energy-change (2. order) :-0.6403446E-03 (-0.7486700E-06)
number of electron 674.0000010 magnetization -0.0074928
augmentation part 200.1871924 magnetization -0.0020207
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.217173 electrons x Angstroem
Tr[quadrupol] -14380.615182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001380 eV
added-field ion interaction -19.998391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14070E-02 rms(broyden)= 0.14067E-02
rms(prec ) = 0.14612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
13.8230 10.8305 4.2118 2.3338 2.3338 2.4526 2.4526 1.4523 1.4523 1.4707
1.2080 1.1342 0.9335 0.9335 0.7203 0.7022 0.7022 0.6533 0.6533 0.5663
0.4911 0.4827 0.4302 0.1372 0.3853 0.1679 0.1669 0.1776 0.1950 0.1883
0.3464 0.3333 0.3080 0.3080 0.3085 0.2963 0.2768 0.2680 0.2400 0.2426
0.2526 0.2488 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.65254352
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403749.72983483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44476002
PAW double counting = 61225.48252534 -59603.72052863
entropy T*S EENTRO = -0.00181742
eigenvalues EBANDS = -2484.86544951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10760574 eV
energy without entropy = -416.10578832 energy(sigma->0) = -416.10699994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6072
total energy-change (2. order) :-0.1723461E-03 (-0.3606970E-06)
number of electron 674.0000010 magnetization 0.0019094
augmentation part 200.1871871 magnetization 0.0044113
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.218636 electrons x Angstroem
Tr[quadrupol] -14380.627709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001398 eV
added-field ion interaction -20.133065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75280E-03 rms(broyden)= 0.75214E-03
rms(prec ) = 0.81867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
13.9156 11.1692 4.6266 2.2135 2.2135 2.4248 2.3736 1.8415 1.5132 1.5132
1.3115 1.1238 0.9278 0.9278 0.8089 0.8089 0.6723 0.6723 0.6423 0.6423
0.5604 0.5137 0.4625 0.1396 0.3838 0.3717 0.1679 0.1669 0.1776 0.1883
0.1950 0.3384 0.3077 0.3077 0.3139 0.3019 0.2927 0.2765 0.2679 0.2397
0.2528 0.2426 0.2491 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.51785105
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403750.15413320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44552305
PAW double counting = 61225.56104952 -59603.79953564
entropy T*S EENTRO = -0.00181744
eigenvalues EBANDS = -2484.30691120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10777809 eV
energy without entropy = -416.10596065 energy(sigma->0) = -416.10717228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5541
total energy-change (2. order) :-0.1812012E-03 (-0.3172249E-06)
number of electron 674.0000010 magnetization -0.0000481
augmentation part 200.1871364 magnetization 0.0000869
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.219587 electrons x Angstroem
Tr[quadrupol] -14380.669999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction -19.565520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36078E-03 rms(broyden)= 0.35942E-03
rms(prec ) = 0.42602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
12.2721 10.4500 4.5399 2.0293 2.0293 2.3308 2.3308 2.2982 1.5441 0.9126
0.9126 1.1560 1.0819 0.8973 0.7739 0.6629 0.6078 0.6078 0.5251 0.5251
0.4201 0.1480 0.3904 0.3584 0.3584 0.1677 0.1669 0.1773 0.1879 0.2091
0.3325 0.3141 0.3024 0.2911 0.2767 0.2699 0.2563 0.2414 0.2492 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.08538388
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403750.48850278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44600775
PAW double counting = 61225.56122667 -59603.79958662
entropy T*S EENTRO = -0.00182050
eigenvalues EBANDS = -2484.54086347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10795929 eV
energy without entropy = -416.10613879 energy(sigma->0) = -416.10735246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3653
total energy-change (2. order) :-0.1088418E-03 (-0.9881538E-07)
number of electron 674.0000010 magnetization -0.0015516
augmentation part 200.1871356 magnetization -0.0010613
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.220014 electrons x Angstroem
Tr[quadrupol] -14380.708757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001416 eV
added-field ion interaction -18.947061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29049E-03 rms(broyden)= 0.28883E-03
rms(prec ) = 0.34172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
12.2829 10.4182 4.5992 2.0461 2.0461 2.4454 2.4454 2.0234 1.7275 1.3070
1.2436 0.8966 0.8966 0.9399 0.8451 0.7119 0.6048 0.6048 0.6038 0.5408
0.4558 0.1482 0.3959 0.1677 0.1668 0.1773 0.1880 0.2091 0.3619 0.3619
0.3383 0.3275 0.3087 0.2974 0.2412 0.2441 0.2486 0.2564 0.2772 0.2702
0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.70383735
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403750.66927819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44619541
PAW double counting = 61225.57559365 -59603.81427095
entropy T*S EENTRO = -0.00182121
eigenvalues EBANDS = -2484.97851996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10806813 eV
energy without entropy = -416.10624692 energy(sigma->0) = -416.10746106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5439
total energy-change (2. order) :-0.1303014E-03 (-0.2244200E-06)
number of electron 674.0000010 magnetization -0.0020441
augmentation part 200.1871585 magnetization -0.0013218
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.217864 electrons x Angstroem
Tr[quadrupol] -14381.310410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001389 eV
added-field ion interaction -7.061556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20870E-02 rms(broyden)= 0.20866E-02
rms(prec ) = 0.30755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
12.2613 10.3492 4.5989 2.1098 2.1098 2.4164 2.4164 1.9557 1.9557 1.4312
1.2398 0.8778 0.8778 0.9264 0.8114 0.8114 0.0350 0.6670 0.6670 0.5797
0.5797 0.4820 0.4323 0.1668 0.1679 0.1781 0.1879 0.3979 0.3641 0.3641
0.2114 0.3380 0.3284 0.3095 0.2975 0.2415 0.2441 0.2485 0.2555 0.2764
0.2697 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.58937041
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403750.87030576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44648477
PAW double counting = 61225.62779006 -59603.86707988
entropy T*S EENTRO = -0.00181757
eigenvalues EBANDS = -2496.66283624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10819843 eV
energy without entropy = -416.10638087 energy(sigma->0) = -416.10759258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.3753099E-05 (-0.2972611E-07)
number of electron 674.0000010 magnetization -0.0020441
augmentation part 200.1871585 magnetization -0.0013218
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.216886 electrons x Angstroem
Tr[quadrupol] -14381.573320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001376 eV
added-field ion interaction -1.853025 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79791349
Ewald energy TEWEN = 353806.67956247
-Hartree energ DENC = -403750.86141094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44641420
PAW double counting = 61225.63061684 -59603.87003580
entropy T*S EENTRO = -0.00181604
eigenvalues EBANDS = -2501.88007971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10820219 eV
energy without entropy = -416.10638615 energy(sigma->0) = -416.10759684
--------------------------------------------------------------------------------------------------------
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 -73.8119 2 -73.8019 3 -73.8050 4 -73.8140 5 -73.8120
6 -73.8140 7 -73.8097 8 -73.8144 9 -73.8195 10 -73.8009
11 -73.8122 12 -73.7995 13 -73.8161 14 -73.8104 15 -73.8163
16 -73.8066 17 -74.3239 18 -74.3371 19 -74.3212 20 -74.3251
21 -74.3226 22 -74.3340 23 -74.3181 24 -74.3413 25 -74.3268
26 -74.3241 27 -74.3284 28 -74.3230 29 -74.3351 30 -74.3316
31 -74.3305 32 -74.3358 33 -74.3459 34 -74.3244 35 -74.3509
36 -74.3294 37 -74.3213 38 -74.3155 39 -74.3251 40 -74.3263
41 -74.3265 42 -74.3223 43 -74.3281 44 -74.3236 45 -74.3103
46 -74.3245 47 -74.3501 48 -74.3159 49 -73.8221 50 -73.7935
51 -73.8408 52 -73.8077 53 -73.8671 54 -73.7813 55 -73.8216
56 -73.8119 57 -73.8073 58 -73.8059 59 -73.8079 60 -73.8083
61 -73.8186 62 -73.8517 63 -73.7944 64 -73.8137 65 -40.1147
66 -39.3442 67 -39.5214 68 -40.0646 69 -75.9937 70 -76.2139
71 -76.9752 72 -76.7355 73 -95.2952
E-fermi : -0.1597 XC(G=0): -5.1414 alpha+bet : -5.3866
Fermi energy: -0.1596865243
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5790 1.00000
2 -21.5882 1.00000
3 -20.7753 1.00000
4 -19.3816 1.00000
5 -12.0446 1.00000
6 -9.7593 1.00000
7 -9.3615 1.00000
8 -8.5453 1.00000
9 -8.3940 1.00000
10 -7.9217 1.00000
11 -7.9186 1.00000
12 -7.9167 1.00000
13 -7.9162 1.00000
14 -7.9136 1.00000
15 -7.9099 1.00000
16 -7.5085 1.00000
17 -7.2741 1.00000
18 -7.2326 1.00000
19 -6.9886 1.00000
20 -6.9873 1.00000
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22 -6.8477 1.00000
23 -6.8446 1.00000
24 -6.8440 1.00000
25 -6.8410 1.00000
26 -6.8387 1.00000
27 -6.8270 1.00000
28 -6.8242 1.00000
29 -6.8233 1.00000
30 -6.8213 1.00000
31 -6.7552 1.00000
32 -6.4783 1.00000
33 -6.3834 1.00000
34 -6.3821 1.00000
35 -6.3806 1.00000
36 -6.1031 1.00000
37 -6.0835 1.00000
38 -6.0822 1.00000
39 -6.0784 1.00000
40 -6.0778 1.00000
41 -6.0751 1.00000
42 -6.0734 1.00000
43 -6.0710 1.00000
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48 -6.0637 1.00000
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51 -5.9797 1.00000
52 -5.9745 1.00000
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54 -5.9173 1.00000
55 -5.9144 1.00000
56 -5.9125 1.00000
57 -5.9103 1.00000
58 -5.9089 1.00000
59 -5.9061 1.00000
60 -5.7563 1.00000
61 -5.7222 1.00000
62 -5.7192 1.00000
63 -5.7165 1.00000
64 -5.7141 1.00000
65 -5.7090 1.00000
66 -5.5972 1.00000
67 -5.5949 1.00000
68 -5.5908 1.00000
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71 -5.5855 1.00000
72 -5.3184 1.00000
73 -5.2455 1.00000
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75 -5.2419 1.00000
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78 -5.2197 1.00000
79 -5.1538 1.00000
80 -5.1472 1.00000
81 -5.1145 1.00000
82 -5.1009 1.00000
83 -5.0912 1.00000
84 -5.0808 1.00000
85 -5.0778 1.00000
86 -5.0763 1.00000
87 -5.0622 1.00000
88 -5.0426 1.00000
89 -5.0398 1.00000
90 -5.0371 1.00000
91 -5.0362 1.00000
92 -5.0352 1.00000
93 -5.0156 1.00000
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95 -4.6436 1.00000
96 -4.6402 1.00000
97 -4.6288 1.00000
98 -4.6263 1.00000
99 -4.6225 1.00000
100 -4.6107 1.00000
101 -4.5814 1.00000
102 -4.5775 1.00000
103 -4.5747 1.00000
104 -4.5709 1.00000
105 -4.5688 1.00000
106 -4.5677 1.00000
107 -4.5655 1.00000
108 -4.5649 1.00000
109 -4.5629 1.00000
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111 -4.5539 1.00000
112 -4.5360 1.00000
113 -4.4453 1.00000
114 -4.4385 1.00000
115 -4.4356 1.00000
116 -4.4344 1.00000
117 -4.4311 1.00000
118 -4.4299 1.00000
119 -4.1769 1.00000
120 -4.1622 1.00000
121 -4.1521 1.00000
122 -4.1493 1.00000
123 -4.1433 1.00000
124 -4.1375 1.00000
125 -4.1344 1.00000
126 -4.1302 1.00000
127 -4.1270 1.00000
128 -4.0641 1.00000
129 -4.0626 1.00000
130 -4.0562 1.00000
131 -4.0198 1.00000
132 -4.0007 1.00000
133 -3.9950 1.00000
134 -3.9886 1.00000
135 -3.9873 1.00000
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148 -3.7116 1.00000
149 -3.7098 1.00000
150 -3.6712 1.00000
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153 -3.6065 1.00000
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155 -3.6028 1.00000
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157 -3.5177 1.00000
158 -3.5122 1.00000
159 -3.5078 1.00000
160 -3.4166 1.00000
161 -3.3592 1.00000
162 -3.3562 1.00000
163 -3.3526 1.00000
164 -3.3500 1.00000
165 -3.3467 1.00000
166 -3.3402 1.00000
167 -3.2700 1.00000
168 -3.2502 1.00000
169 -3.2493 1.00000
170 -3.2403 1.00000
171 -3.2366 1.00000
172 -3.2350 1.00000
173 -3.2271 1.00000
174 -3.1947 1.00000
175 -3.1924 1.00000
176 -3.1798 1.00000
177 -3.1734 1.00000
178 -3.1654 1.00000
179 -3.1630 1.00000
180 -3.1594 1.00000
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182 -3.1558 1.00000
183 -3.1521 1.00000
184 -3.1491 1.00000
185 -3.1478 1.00000
186 -3.1469 1.00000
187 -3.1455 1.00000
188 -3.1426 1.00000
189 -3.1381 1.00000
190 -3.1360 1.00000
191 -3.1311 1.00000
192 -3.1287 1.00000
193 -3.1258 1.00000
194 -3.1001 1.00000
195 -3.0383 1.00000
196 -3.0241 1.00000
197 -3.0182 1.00000
198 -3.0137 1.00000
199 -3.0122 1.00000
200 -3.0069 1.00000
201 -2.9909 1.00000
202 -2.9631 1.00000
203 -2.9573 1.00000
204 -2.9485 1.00000
205 -2.9439 1.00000
206 -2.9395 1.00000
207 -2.8957 1.00000
208 -2.8719 1.00000
209 -2.8675 1.00000
210 -2.8550 1.00000
211 -2.8522 1.00000
212 -2.8389 1.00000
213 -2.8300 1.00000
214 -2.8273 1.00000
215 -2.8179 1.00000
216 -2.6951 1.00000
217 -2.5534 1.00000
218 -2.4682 1.00000
219 -2.4543 1.00000
220 -2.4531 1.00000
221 -2.4448 1.00000
222 -2.4438 1.00000
223 -2.4400 1.00000
224 -2.4374 1.00000
225 -2.3913 1.00000
226 -2.3883 1.00000
227 -2.3832 1.00000
228 -2.3824 1.00000
229 -2.3787 1.00000
230 -2.3578 1.00000
231 -2.3282 1.00000
232 -2.3212 1.00000
233 -2.3174 1.00000
234 -2.2657 1.00000
235 -2.2418 1.00000
236 -2.2329 1.00000
237 -2.1818 1.00000
238 -2.1768 1.00000
239 -2.1761 1.00000
240 -2.1715 1.00000
241 -2.1710 1.00000
242 -2.1661 1.00000
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spin component 2
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0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71251
E6 (eV) : -19.9405
E8 (eV) : -17.7720
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389346.79612388662.37375************ -409.73065 -171.68197 -5.00115
Hartree399617.15222399114.76068************ -284.96098 -153.06287 31.09786
E(xc) -2990.58118 -2991.09559 -3009.26877 -0.51017 -0.22317 -0.17831
Local ************************807022.86915 677.93119 321.26982 -32.73250
n-local 308.71501 302.44134 240.55211 1.04964 2.34550 0.93154
augment 3335.71870 3337.90760 3449.96171 0.42929 -0.81151 -0.39093
Kinetic 9857.34862 9873.67689 10150.91945 15.88397 1.98584 6.44447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68510 -39.61785 -26.74175 0.02435 0.01585 -0.01815
-------------------------------------------------------------------------------------
Total -66.72221 -65.42475 -2.49091 0.11664 -0.16251 0.15282
in kB -34.56591 -33.89375 -1.29043 0.06043 -0.08419 0.07917
external pressure = -23.25 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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.604E+00 0.209E+00 0.287E+04 0.595E+00 -.177E+00 -.287E+04 0.135E-01 -.346E-01 -.102E+01 -.380E-02 -.466E-03 0.514E-01
0.416E+00 -.833E+00 0.287E+04 -.399E+00 0.827E+00 -.287E+04 -.119E-01 0.493E-02 -.996E+00 -.461E-02 -.553E-03 0.514E-01
-.316E-01 -.659E+00 0.287E+04 0.577E-01 0.674E+00 -.287E+04 -.230E-01 -.164E-01 -.103E+01 -.306E-02 0.931E-03 0.524E-01
0.100E+01 -.193E+01 0.287E+04 -.993E+00 0.194E+01 -.287E+04 -.518E-02 -.106E-02 -.103E+01 0.447E-03 -.212E-02 0.534E-01
0.857E+00 0.164E+01 0.287E+04 -.866E+00 -.162E+01 -.287E+04 0.129E-01 -.255E-01 -.104E+01 0.611E-05 -.215E-02 0.519E-01
0.480E+00 0.109E+01 0.287E+04 -.470E+00 -.108E+01 -.287E+04 -.893E-02 -.141E-01 -.108E+01 0.109E-02 -.197E-02 0.533E-01
-.819E+00 0.230E+01 0.287E+04 0.825E+00 -.226E+01 -.287E+04 -.381E-02 -.343E-01 -.105E+01 -.248E-02 0.827E-03 0.521E-01
0.148E+01 0.651E+00 0.287E+04 -.147E+01 -.644E+00 -.287E+04 -.655E-02 -.350E-02 -.104E+01 -.671E-03 -.207E-02 0.524E-01
-.205E+00 -.208E+01 0.287E+04 0.200E+00 0.209E+01 -.287E+04 0.575E-02 -.338E-02 -.102E+01 0.410E-02 -.583E-03 0.535E-01
0.785E-01 -.108E+01 0.288E+04 -.107E+00 0.110E+01 -.287E+04 0.292E-01 -.227E-01 -.102E+01 0.328E-02 -.210E-03 0.519E-01
-.135E+01 -.911E+00 0.287E+04 0.133E+01 0.903E+00 -.287E+04 0.223E-01 0.565E-02 -.995E+00 0.701E-04 0.107E-02 0.516E-01
0.417E+00 -.167E+01 0.288E+04 -.421E+00 0.169E+01 -.288E+04 0.361E-02 -.187E-01 -.102E+01 0.357E-02 0.970E-03 0.535E-01
-.147E+01 0.113E+01 0.287E+04 0.147E+01 -.114E+01 -.287E+04 0.331E-02 0.836E-02 -.106E+01 0.733E-03 0.173E-02 0.526E-01
-.856E+00 0.153E+01 0.288E+04 0.864E+00 -.151E+01 -.287E+04 -.706E-02 -.206E-01 -.104E+01 0.181E-03 0.284E-02 0.528E-01
-.527E+00 0.986E+00 0.287E+04 0.528E+00 -.999E+00 -.287E+04 0.685E-03 0.868E-02 -.989E+00 -.115E-02 0.176E-02 0.521E-01
0.923E+00 0.887E+00 0.288E+04 -.929E+00 -.869E+00 -.288E+04 0.502E-02 -.173E-01 -.103E+01 0.228E-02 -.234E-04 0.524E-01
0.475E+00 -.202E+01 0.106E+04 -.483E+00 0.203E+01 -.106E+04 0.835E-02 -.149E-01 -.374E+00 0.128E-02 -.410E-03 0.178E+00
-.194E+01 0.490E+00 0.107E+04 0.194E+01 -.464E+00 -.107E+04 -.569E-02 -.262E-01 -.422E+00 -.126E-02 -.115E-02 0.176E+00
-.261E+01 -.263E+01 0.107E+04 0.261E+01 0.266E+01 -.107E+04 -.243E-02 -.366E-01 -.372E+00 -.408E-02 -.287E-03 0.174E+00
0.405E+01 0.863E+00 0.107E+04 -.404E+01 -.828E+00 -.107E+04 -.594E-02 -.374E-01 -.332E+00 0.247E-02 -.523E-03 0.177E+00
-.262E+00 0.145E+01 0.106E+04 0.263E+00 -.146E+01 -.106E+04 0.354E-02 0.125E-01 -.389E+00 -.162E-02 0.121E-02 0.176E+00
0.316E+01 0.411E+01 0.106E+04 -.311E+01 -.411E+01 -.106E+04 -.526E-01 0.201E-02 -.408E+00 -.407E-03 0.732E-03 0.176E+00
0.618E+00 -.148E+01 0.107E+04 -.591E+00 0.150E+01 -.107E+04 -.296E-01 -.249E-01 -.348E+00 -.297E-02 -.808E-03 0.174E+00
0.143E+01 0.234E+01 0.106E+04 -.136E+01 -.233E+01 -.106E+04 -.741E-01 -.435E-02 -.443E+00 0.113E-03 -.246E-02 0.177E+00
-.362E+01 0.460E+00 0.108E+04 0.360E+01 -.419E+00 -.108E+04 0.184E-01 -.442E-01 -.388E+00 -.227E-02 0.142E-02 0.173E+00
-.653E+00 -.569E+01 0.107E+04 0.659E+00 0.569E+01 -.107E+04 -.337E-03 -.508E-02 -.341E+00 -.139E-02 0.223E-03 0.173E+00
0.145E+01 0.719E+00 0.108E+04 -.146E+01 -.726E+00 -.108E+04 0.486E-02 0.611E-02 -.327E+00 0.108E-02 0.201E-02 0.175E+00
0.263E+01 -.525E+01 0.107E+04 -.264E+01 0.524E+01 -.107E+04 0.916E-02 0.102E-01 -.355E+00 0.420E-02 0.442E-04 0.177E+00
-.302E+01 0.366E+01 0.106E+04 0.301E+01 -.366E+01 -.106E+04 0.108E-01 0.860E-02 -.396E+00 0.365E-03 -.836E-03 0.176E+00
-.271E+00 0.580E+00 0.106E+04 0.247E+00 -.600E+00 -.106E+04 0.241E-01 0.188E-01 -.421E+00 0.309E-02 0.419E-03 0.178E+00
-.108E+01 0.540E+01 0.107E+04 0.104E+01 -.540E+01 -.107E+04 0.480E-01 0.876E-02 -.416E+00 -.694E-04 0.232E-02 0.176E+00
0.703E-02 -.290E+01 0.105E+04 -.556E-02 0.281E+01 -.105E+04 -.147E-02 0.931E-01 -.505E+00 0.150E-02 -.182E-02 0.177E+00
0.935E+01 0.177E+02 -.745E+03 -.931E+01 -.177E+02 0.744E+03 -.285E-01 0.283E-02 0.291E+00 -.138E-02 0.105E-02 0.174E+00
0.155E+02 -.552E+01 -.733E+03 -.155E+02 0.552E+01 0.733E+03 0.114E-01 0.751E-02 0.378E+00 0.234E-03 0.139E-02 0.176E+00
0.105E+02 0.974E+01 -.767E+03 -.105E+02 -.973E+01 0.767E+03 0.197E-01 -.736E-02 0.367E+00 -.256E-03 0.183E-04 0.176E+00
0.266E+01 -.363E+01 -.765E+03 -.269E+01 0.360E+01 0.764E+03 0.301E-01 0.332E-01 0.413E+00 0.179E-02 -.369E-03 0.178E+00
0.245E+01 0.143E+02 -.779E+03 -.244E+01 -.143E+02 0.778E+03 -.146E-01 0.126E-01 0.374E+00 0.119E-02 0.385E-04 0.175E+00
-.398E+01 -.553E+01 -.781E+03 0.397E+01 0.553E+01 0.780E+03 0.103E-01 0.706E-02 0.399E+00 0.561E-03 -.479E-03 0.176E+00
0.303E+01 0.648E+01 -.782E+03 -.303E+01 -.651E+01 0.781E+03 0.291E-02 0.219E-01 0.389E+00 -.183E-02 0.100E-02 0.175E+00
0.705E+01 -.630E+01 -.773E+03 -.704E+01 0.637E+01 0.773E+03 -.157E-01 -.614E-01 0.402E+00 0.291E-02 -.792E-03 0.176E+00
-.163E+02 -.768E+01 -.746E+03 0.163E+02 0.766E+01 0.746E+03 -.103E-01 0.162E-01 0.410E+00 0.568E-03 -.204E-03 0.175E+00
-.890E+01 0.146E+02 -.741E+03 0.898E+01 -.146E+02 0.741E+03 -.942E-01 0.135E-01 0.427E+00 0.468E-03 -.958E-03 0.174E+00
-.235E+01 -.886E+01 -.718E+03 0.235E+01 0.888E+01 0.718E+03 0.445E-03 -.218E-01 0.306E+00 -.256E-02 0.155E-02 0.173E+00
-.995E+01 0.569E+01 -.771E+03 0.995E+01 -.576E+01 0.770E+03 -.387E-02 0.847E-01 0.419E+00 0.120E-02 -.178E-02 0.176E+00
-.671E+01 -.160E+02 -.756E+03 0.671E+01 0.161E+02 0.755E+03 0.560E-02 -.753E-01 0.444E+00 -.268E-02 0.129E-02 0.174E+00
-.168E+01 -.162E+01 -.786E+03 0.167E+01 0.163E+01 0.786E+03 0.153E-01 -.236E-02 0.377E+00 -.141E-02 -.630E-03 0.175E+00
0.383E+01 -.196E+02 -.772E+03 -.384E+01 0.195E+02 0.771E+03 0.351E-02 0.776E-01 0.235E+00 -.822E-03 0.570E-03 0.173E+00
-.368E+01 0.633E+01 -.783E+03 0.369E+01 -.632E+01 0.782E+03 -.167E-01 -.363E-02 0.378E+00 0.205E-02 -.164E-02 0.174E+00
0.119E+02 0.608E+02 -.242E+04 -.119E+02 -.613E+02 0.242E+04 -.205E-01 0.535E+00 0.160E+01 -.166E-02 -.559E-03 0.550E-01
0.272E+02 0.612E+02 -.260E+04 -.272E+02 -.614E+02 0.260E+04 -.140E-01 0.160E+00 0.964E+00 -.134E-02 -.549E-03 0.534E-01
0.707E+02 0.566E+02 -.250E+04 -.712E+02 -.574E+02 0.250E+04 0.488E+00 0.837E+00 0.224E+01 -.232E-02 0.101E-02 0.551E-01
-.117E+02 0.682E+02 -.258E+04 0.117E+02 -.683E+02 0.258E+04 -.259E-01 0.454E-01 0.876E+00 0.127E-02 -.171E-02 0.524E-01
0.244E+02 -.845E+02 -.246E+04 -.241E+02 0.853E+02 0.245E+04 -.325E+00 -.816E+00 0.224E+01 -.321E-02 0.145E-02 0.535E-01
0.115E+02 -.242E+02 -.262E+04 -.115E+02 0.242E+02 0.262E+04 0.600E-01 -.759E-01 0.874E+00 0.536E-03 -.946E-03 0.515E-01
0.526E+02 -.279E+02 -.257E+04 -.530E+02 0.281E+02 0.257E+04 0.376E+00 -.240E+00 0.119E+01 0.175E-03 -.467E-03 0.556E-01
0.890E+01 0.814E+01 -.264E+04 -.892E+01 -.810E+01 0.264E+04 0.167E-01 -.286E-01 0.958E+00 0.883E-03 -.154E-02 0.536E-01
0.123E+02 0.179E+02 -.264E+04 -.124E+02 -.180E+02 0.264E+04 0.452E-01 0.115E+00 0.959E+00 -.120E-02 0.619E-03 0.529E-01
-.113E+01 0.121E+02 -.262E+04 0.102E+01 -.121E+02 0.261E+04 0.104E+00 0.197E-01 0.977E+00 0.131E-02 0.315E-03 0.535E-01
-.284E+02 0.194E+02 -.263E+04 0.283E+02 -.194E+02 0.263E+04 0.226E-01 0.310E-01 0.927E+00 0.127E-02 -.810E-03 0.519E-01
-.806E+02 0.223E+02 -.252E+04 0.808E+02 -.224E+02 0.252E+04 -.152E+00 0.135E+00 0.683E+00 0.268E-02 -.970E-03 0.537E-01
-.132E+02 -.228E+02 -.263E+04 0.133E+02 0.229E+02 0.263E+04 -.326E-01 -.506E-01 0.944E+00 0.189E-03 0.112E-02 0.541E-01
-.475E+02 -.859E+02 -.247E+04 0.479E+02 0.860E+02 0.247E+04 -.372E+00 -.441E-01 0.293E+00 0.271E-03 0.143E-02 0.562E-01
-.664E+01 -.528E+02 -.262E+04 0.671E+01 0.530E+02 0.262E+04 -.629E-01 -.140E+00 0.941E+00 -.161E-02 0.180E-02 0.521E-01
-.360E+02 -.291E+02 -.261E+04 0.360E+02 0.291E+02 0.261E+04 -.505E-01 -.401E-01 0.923E+00 0.288E-02 -.234E-03 0.540E-01
-.165E+02 0.179E+02 -.218E+03 0.151E+02 -.161E+02 0.211E+03 0.141E+01 -.244E+01 0.646E+01 -.155E-04 0.915E-04 -.468E-02
-.584E+02 -.430E+02 -.259E+03 0.627E+02 0.458E+02 0.255E+03 -.402E+01 -.250E+01 0.465E+01 0.539E-04 0.165E-03 -.401E-02
-.320E+02 0.305E+02 -.316E+03 0.392E+02 -.339E+02 0.319E+03 -.698E+01 0.332E+01 -.281E+01 -.606E-03 0.269E-03 -.477E-02
0.203E+02 -.930E+02 -.332E+03 -.206E+02 0.101E+03 0.335E+03 0.120E+00 -.793E+01 -.276E+01 -.136E-03 -.391E-03 -.487E-02
-.300E+02 -.124E+03 -.169E+04 0.399E+01 0.119E+03 0.170E+04 0.258E+02 0.579E+01 -.659E+01 -.279E-03 -.667E-04 -.267E-01
0.175E+03 -.181E+01 -.182E+04 -.207E+03 -.209E+02 0.180E+04 0.319E+02 0.227E+02 0.217E+02 -.736E-03 0.759E-03 -.284E-01
-.201E+03 0.260E+03 -.167E+04 0.225E+03 -.296E+03 0.168E+04 -.249E+02 0.349E+02 -.114E+02 -.498E-03 0.896E-03 -.281E-01
0.259E+03 0.891E+01 -.166E+04 -.309E+03 -.781E+01 0.167E+04 0.502E+02 -.212E+01 -.626E+01 0.361E-03 0.346E-03 -.293E-01
-.183E+03 -.990E+02 -.174E+04 0.186E+03 0.109E+03 0.175E+04 -.159E+01 -.894E+01 -.143E+02 -.735E-03 0.259E-03 -.284E-01
-----------------------------------------------------------------------------------------------
-.719E+02 -.430E+02 0.321E+01 0.369E-12 -.227E-12 -.230E-10 0.719E+02 0.430E+02 -.103E+02 -.240E-02 0.241E-02 0.715E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00190 6.36606 0.01980 0.001047 -0.002993 -0.004418
9.61882 8.76665 0.01591 0.000582 -0.002193 0.003030
8.23241 6.36696 0.01895 0.000030 -0.000410 -0.011898
6.84445 8.76712 0.02600 0.001446 -0.002085 -0.005458
12.38708 3.96461 0.02096 0.004100 -0.001303 -0.001812
11.00390 1.56245 0.03048 0.002066 -0.000813 0.000560
9.61789 3.96452 0.02223 0.000007 -0.001442 -0.010294
2.68880 1.56559 0.02094 0.000092 0.001731 -0.004758
15.15999 8.76643 0.03088 0.004341 -0.001878 -0.000477
13.77197 6.36751 0.01644 0.003776 -0.002433 -0.002240
12.38724 8.76601 0.02287 0.003198 -0.000940 0.003522
5.45888 6.36647 0.01589 0.003558 -0.001357 -0.005641
8.23090 1.56246 0.02646 0.001988 0.001444 -0.002563
6.84661 3.96366 0.02015 0.000530 0.000514 -0.006483
5.45997 1.56318 0.02552 0.000712 -0.002656 -0.007380
4.07338 3.96403 0.01627 0.000916 0.001137 -0.010619
12.38776 7.16124 2.31740 0.002334 -0.001684 -0.007358
11.00358 4.75782 2.31710 -0.000591 -0.001108 -0.011775
9.61828 7.16454 2.31401 -0.001161 -0.004150 -0.005681
13.77409 4.76047 2.30795 0.002904 -0.002033 -0.003595
11.00342 9.56085 2.32341 0.002480 0.003023 -0.005332
4.07733 2.36139 2.31913 -0.004170 0.001313 -0.014153
8.23499 9.56614 2.31413 -0.005252 -0.002765 -0.005595
12.39353 2.35789 2.32220 -0.004268 0.005619 0.003459
8.23235 4.76039 2.31147 -0.004677 -0.001459 -0.002155
6.84387 7.16162 2.31312 0.004266 -0.004531 0.001877
5.45886 4.75921 2.30683 0.001529 0.001074 -0.015173
15.16025 7.15918 2.31651 0.002148 0.001746 -0.005352
9.61927 2.35563 2.32119 -0.002448 0.007031 0.000346
13.77333 9.56074 2.32627 0.003229 -0.000713 -0.002811
6.84564 2.35897 2.32151 0.002792 0.003799 -0.009161
16.54731 9.55521 2.33428 0.001538 0.002201 -0.005645
5.46101 3.15315 4.57265 0.009779 0.002661 -0.008004
4.06952 5.55324 4.55364 -0.000372 0.004178 0.004110
2.68477 3.15285 4.57438 -0.007691 0.000894 -0.003336
12.38417 5.55095 4.56835 -0.000349 0.001747 -0.008957
6.84623 0.75648 4.58637 0.002497 0.002937 -0.005527
11.00223 7.95711 4.58030 0.003532 0.000944 -0.010342
4.07314 0.75860 4.58154 -0.002007 -0.006099 -0.006465
13.77388 7.96172 4.57654 0.000213 0.001376 -0.003483
9.62139 5.55377 4.56601 -0.012193 0.002850 0.009305
8.24041 3.15160 4.57056 -0.014577 0.004007 -0.005693
6.84624 5.55599 4.55644 -0.004331 -0.005364 0.006075
11.00526 3.14669 4.57877 -0.007642 0.011108 -0.000914
8.23114 7.96993 4.56307 0.002026 -0.018460 0.011008
1.30065 0.75505 4.58577 -0.002273 -0.000852 -0.010393
5.45938 7.95110 4.58980 0.000905 -0.002015 -0.003522
9.61865 0.75256 4.59014 -0.001455 0.004272 -0.005716
6.84890 3.93857 6.84384 -0.011446 -0.001051 -0.007276
5.45604 1.54461 6.88468 0.007980 0.003268 -0.019198
4.05325 3.94043 6.84189 0.011659 -0.009087 -0.022090
8.23109 1.54848 6.88863 0.000285 -0.003624 -0.028012
5.45469 6.34803 6.84899 -0.003555 0.004185 -0.018789
15.15404 8.75423 6.89149 0.000019 0.001289 -0.014231
13.75411 6.35954 6.84168 -0.003884 -0.002956 -0.007986
12.38463 8.75542 6.88594 -0.002872 0.009170 -0.015850
2.68002 1.54535 6.88484 0.002781 0.000938 -0.021347
12.37834 3.94989 6.87694 -0.004468 0.002800 -0.015356
10.99871 1.54910 6.89167 -0.005511 0.007084 -0.021716
9.62197 3.94737 6.87429 0.010871 0.010871 -0.052460
9.61646 8.75728 6.87939 -0.007148 -0.012804 -0.018931
8.24298 6.36767 6.83200 0.012549 0.027374 -0.039523
6.84692 8.75699 6.88355 -0.001707 -0.014571 -0.019881
11.00230 6.35466 6.87687 -0.021800 -0.011018 -0.011566
8.34616 3.66427 9.73615 0.032221 -0.678162 -0.875936
8.23985 5.44362 8.79629 0.282991 0.233881 0.616312
5.54602 4.88149 9.57210 0.227555 -0.016335 0.005271
4.71480 6.16974 9.55680 -0.153980 0.283886 0.129554
7.61594 5.05656 9.49210 -0.284881 0.303332 0.399530
4.70806 5.25621 9.22978 -0.132327 -0.043194 0.002462
8.57297 3.28969 10.64430 -0.420041 -0.567339 1.144352
6.35658 4.51264 11.49906 -0.140555 -1.021460 0.538319
7.79806 4.51072 11.36387 0.610158 1.497654 -1.428763
-----------------------------------------------------------------------------------
total drift: -0.000344 -0.000134 0.011552
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8207079377 eV
energy without entropy= -453.8188918986 energy(sigma->0) = -453.82010259
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.792
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.197 7.837
37 0.365 0.272 7.197 7.834
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.198 7.837
45 0.366 0.273 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.371 0.214 7.214 7.799
50 0.375 0.213 7.204 7.792
51 0.366 0.212 7.210 7.788
52 0.375 0.215 7.202 7.792
53 0.363 0.215 7.207 7.786
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.375 0.215 7.201 7.792
57 0.375 0.214 7.202 7.791
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.201 7.791
60 0.376 0.216 7.208 7.801
61 0.376 0.215 7.201 7.792
62 0.382 0.225 7.215 7.822
63 0.374 0.213 7.204 7.792
64 0.375 0.215 7.202 7.793
65 1.125 0.774 0.396 2.295
66 1.137 0.662 0.323 2.122
67 1.160 0.656 0.354 2.170
68 1.185 0.638 0.358 2.181
69 0.152 0.625 0.000 0.778
70 0.148 0.640 0.000 0.787
71 0.152 0.632 0.000 0.784
72 0.155 0.624 0.000 0.779
73 0.531 0.670 0.089 1.290
--------------------------------------------------
tot 29.43 21.53 462.37 513.32
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): 5708.993
User time (sec): 4489.482
System time (sec): 1219.510
Elapsed time (sec): 5720.783
Maximum memory used (kb): 212424.
Average memory used (kb): N/A
Minor page faults: 191496
Major page faults: 8
Voluntary context switches: 3253