iterations/neb2_max2_image03_iter13_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 06:35:03
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 62 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.77 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 64 2.77 49 2.77 62 2.78 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.20 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.552 0.388 0.335- 71 1.07 69 1.44 73 1.86 66 1.95
66 0.464 0.568 0.304- 69 1.00 65 1.95 62 2.20
67 0.245 0.510 0.331- 70 0.98 68 1.55
68 0.100 0.645 0.330- 70 0.97 67 1.55
69 0.432 0.522 0.326- 66 1.00 65 1.44
70 0.151 0.552 0.318- 68 0.97 67 0.98
71 0.596 0.342 0.368- 65 1.07
72 0.348 0.457 0.398-
73 0.467 0.477 0.389- 65 1.86
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)
0.660872580 0.662958860 0.000623960
0.411079210 0.913017350 0.000549440
0.410996330 0.663080320 0.000579650
0.160842040 0.913042970 0.000869390
0.910862720 0.412889670 0.000674050
0.911150440 0.162717480 0.001041830
0.661068420 0.412868890 0.000695230
0.161002020 0.163033200 0.000670020
0.910943640 0.912991250 0.001066270
0.910673320 0.663136230 0.000549680
0.660849450 0.912958510 0.000802250
0.160900830 0.663050500 0.000505320
0.661055190 0.162744090 0.000881770
0.411152640 0.412816290 0.000624740
0.411087470 0.162767050 0.000804700
0.160982940 0.412857590 0.000460680
0.744459630 0.745795630 0.079711710
0.744710740 0.495489430 0.079672910
0.494471910 0.746129910 0.079562850
0.994528690 0.495763000 0.079382240
0.494568700 0.995796340 0.079925550
0.244696780 0.245910020 0.079700400
0.244521910 0.996278630 0.079599680
0.994959780 0.245565250 0.079873930
0.494515630 0.495783640 0.079500650
0.244373650 0.745784580 0.079609740
0.244457930 0.495684070 0.079306050
0.994636990 0.745598560 0.079729780
0.744869900 0.245400240 0.079875900
0.744488120 0.995715950 0.080044920
0.494599540 0.245666610 0.079795680
0.994938160 0.995107360 0.080327410
0.328324260 0.328213980 0.157176190
0.077811780 0.578330040 0.156733720
0.077799190 0.328289760 0.157311470
0.827900030 0.578125960 0.157150090
0.578150840 0.078753990 0.157778910
0.578034700 0.828671260 0.157556760
0.327856490 0.078913230 0.157596980
0.827731050 0.829170730 0.157497740
0.578550160 0.578330680 0.157051180
0.579007760 0.328218490 0.157223720
0.327972970 0.578568190 0.156786790
0.828553390 0.327830340 0.157547480
0.327395500 0.830010610 0.156956760
0.077908710 0.078548410 0.157755470
0.078433270 0.827870700 0.158020070
0.828331950 0.078351240 0.157931830
0.412516320 0.409863380 0.235239550
0.411759940 0.160720510 0.236830470
0.160634760 0.409872570 0.235273050
0.661768170 0.161215980 0.237014490
0.161358630 0.660814340 0.235896750
0.910887940 0.911692570 0.237131050
0.909290240 0.662157370 0.235442320
0.661008720 0.911856560 0.236910250
0.161269250 0.160802500 0.236815850
0.910772890 0.411299190 0.236579650
0.911299010 0.161341380 0.237053840
0.662111570 0.411155490 0.236594550
0.411317870 0.911942250 0.236659630
0.412069360 0.662998370 0.235067000
0.161548100 0.911834610 0.236835810
0.661357740 0.661653140 0.236591540
0.552334920 0.387591580 0.334714360
0.463924960 0.567800070 0.303796550
0.245087210 0.510009770 0.330529020
0.100358110 0.645254140 0.330431160
0.432144690 0.521904580 0.326459010
0.150987680 0.551751760 0.317546960
0.595735090 0.342469380 0.367595700
0.348459440 0.456870000 0.398374300
0.467082220 0.476850820 0.389305010
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)
0.66087258 0.66295886 0.00062396
0.41107921 0.91301735 0.00054944
0.41099633 0.66308032 0.00057965
0.16084204 0.91304297 0.00086939
0.91086272 0.41288967 0.00067405
0.91115044 0.16271748 0.00104183
0.66106842 0.41286889 0.00069523
0.16100202 0.16303320 0.00067002
0.91094364 0.91299125 0.00106627
0.91067332 0.66313623 0.00054968
0.66084945 0.91295851 0.00080225
0.16090083 0.66305050 0.00050532
0.66105519 0.16274409 0.00088177
0.41115264 0.41281629 0.00062474
0.41108747 0.16276705 0.00080470
0.16098294 0.41285759 0.00046068
0.74445963 0.74579563 0.07971171
0.74471074 0.49548943 0.07967291
0.49447191 0.74612991 0.07956285
0.99452869 0.49576300 0.07938224
0.49456870 0.99579634 0.07992555
0.24469678 0.24591002 0.07970040
0.24452191 0.99627863 0.07959968
0.99495978 0.24556525 0.07987393
0.49451563 0.49578364 0.07950065
0.24437365 0.74578458 0.07960974
0.24445793 0.49568407 0.07930605
0.99463699 0.74559856 0.07972978
0.74486990 0.24540024 0.07987590
0.74448812 0.99571595 0.08004492
0.49459954 0.24566661 0.07979568
0.99493816 0.99510736 0.08032741
0.32832426 0.32821398 0.15717619
0.07781178 0.57833004 0.15673372
0.07779919 0.32828976 0.15731147
0.82790003 0.57812596 0.15715009
0.57815084 0.07875399 0.15777891
0.57803470 0.82867126 0.15755676
0.32785649 0.07891323 0.15759698
0.82773105 0.82917073 0.15749774
0.57855016 0.57833068 0.15705118
0.57900776 0.32821849 0.15722372
0.32797297 0.57856819 0.15678679
0.82855339 0.32783034 0.15754748
0.32739550 0.83001061 0.15695676
0.07790871 0.07854841 0.15775547
0.07843327 0.82787070 0.15802007
0.82833195 0.07835124 0.15793183
0.41251632 0.40986338 0.23523955
0.41175994 0.16072051 0.23683047
0.16063476 0.40987257 0.23527305
0.66176817 0.16121598 0.23701449
0.16135863 0.66081434 0.23589675
0.91088794 0.91169257 0.23713105
0.90929024 0.66215737 0.23544232
0.66100872 0.91185656 0.23691025
0.16126925 0.16080250 0.23681585
0.91077289 0.41129919 0.23657965
0.91129901 0.16134138 0.23705384
0.66211157 0.41115549 0.23659455
0.41131787 0.91194225 0.23665963
0.41206936 0.66299837 0.23506700
0.16154810 0.91183461 0.23683581
0.66135774 0.66165314 0.23659154
0.55233492 0.38759158 0.33471436
0.46392496 0.56780007 0.30379655
0.24508721 0.51000977 0.33052902
0.10035811 0.64525414 0.33043116
0.43214469 0.52190458 0.32645901
0.15098768 0.55175176 0.31754696
0.59573509 0.34246938 0.36759570
0.34845944 0.45687000 0.39837430
0.46708222 0.47685082 0.38930501
position of ions in cartesian coordinates (Angst):
11.00210618 6.36542357 0.01812754
9.61885884 8.76636925 0.01596256
8.23242676 6.36658978 0.01684023
6.84464666 8.76661524 0.02525788
12.38747576 3.96437516 0.01958278
11.00384889 1.56233779 0.03026767
9.61791642 3.96417564 0.02019811
2.68877936 1.56536919 0.01946570
15.16066056 8.76611865 0.03097772
13.77260497 6.36712660 0.01596953
12.38771007 8.76580429 0.02330730
5.45947793 6.36630346 0.01468076
8.23121564 1.56259329 0.02561755
6.84683384 3.96367060 0.01815020
5.45997608 1.56281374 0.02337848
4.07345661 3.96406715 0.01338387
12.38802877 7.16078383 2.31581745
11.00325312 4.75745976 2.31469022
9.61829325 7.16399343 2.31149271
13.77447600 4.76008645 2.30624556
11.00337950 9.56117473 2.32203002
4.07611814 2.36111399 2.31548887
8.23380956 9.56580545 2.31256271
12.39229696 2.35780367 2.32053034
8.23099617 4.76028463 2.30968565
6.84356481 7.16067773 2.31285498
5.45807976 4.75932860 2.30403205
15.16062742 7.15889165 2.31634243
9.61866102 2.35621932 2.32058757
13.77376520 9.56040286 2.32549801
6.84541545 2.35877688 2.31825699
16.54710579 9.55455946 2.33370502
5.45953537 3.15135845 4.56634746
4.06863447 5.55285688 4.55349264
2.68240933 3.15208605 4.57027767
12.38365577 5.55089740 4.56558919
6.84646865 0.75615930 4.58385793
11.00230923 7.95651720 4.57740393
4.07236323 0.75768824 4.57857242
13.77343620 7.96131288 4.57568926
9.62027382 5.55286303 4.56271561
8.23886299 3.15140175 4.56772832
6.84346647 5.55514349 4.55503445
11.00339848 3.14767492 4.57713433
8.23092237 7.96937702 4.55997249
1.29919510 0.75418541 4.58317694
5.45884081 7.94883059 4.59086421
9.61796870 0.75229228 4.58830062
6.84558352 3.93531813 6.83427637
5.45608679 1.54316381 6.88049643
4.05304907 3.93540637 6.83524962
8.23064938 1.54792109 6.88584266
5.45215747 6.34483289 6.85336961
15.15284386 8.75364932 6.88922901
13.75184464 6.35772804 6.84016733
12.38336728 8.75522388 6.88281423
2.67937634 1.54395104 6.88007168
12.37766308 3.94910411 6.87320951
10.99786773 1.54912512 6.88698587
9.61998357 3.94772437 6.87364239
9.61554508 8.75604664 6.87553312
8.24386905 6.36580293 6.82926337
6.84577619 8.75501313 6.88065157
11.00024690 6.35288665 6.87355494
8.27227561 3.72147463 9.72425955
8.29105991 5.45175299 8.82602259
5.54447032 4.89687733 9.60266533
4.68959370 6.19543106 9.59982226
7.68429596 5.01108578 9.48442172
4.73259294 5.29766456 9.22550517
8.50331629 3.28823219 10.67954179
6.39597017 4.38665390 11.57373437
7.82189160 4.57850047 11.31024961
--------------------------------------------------------------------------------------------------------
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 4616 (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) : 0.4227625E+04 (-0.2538564E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14390.726482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846989
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -404296.68443790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94369328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00164095
eigenvalues EBANDS = 2475.17495691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.62509497 eV
energy without entropy = 4227.62673592 energy(sigma->0) = 4227.62564196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4329781E+04 (-0.3925829E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14390.726482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846989
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -404296.68443790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94369328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00209516
eigenvalues EBANDS = -1854.60976767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.15589350 eV
energy without entropy = -102.15798866 energy(sigma->0) = -102.15659189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3235017E+03 (-0.3028205E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14390.726482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846989
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -404296.68443790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94369328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00831698
eigenvalues EBANDS = -2178.11771094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.65761494 eV
energy without entropy = -425.66593193 energy(sigma->0) = -425.66038727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8569715E+01 (-0.8460606E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14390.726482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846989
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -404296.68443790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94369328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00959184
eigenvalues EBANDS = -2186.68870073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.22732988 eV
energy without entropy = -434.23692172 energy(sigma->0) = -434.23052716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.2912926E+00 (-0.2904879E+00)
number of electron 674.0000010 magnetization 69.7874201
augmentation part 188.6768510 magnetization 54.5949212
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14390.726482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98648E+01 rms(broyden)= 0.98645E+01
rms(prec ) = 0.99340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846989
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -404296.68443790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94369328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00968465
eigenvalues EBANDS = -2186.98008610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.51862244 eV
energy without entropy = -434.52830709 energy(sigma->0) = -434.52185066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9693
total energy-change (2. order) : 0.5669284E+02 (-0.1147745E+02)
number of electron 674.0000010 magnetization 66.5965939
augmentation part 198.5361775 magnetization 48.0038010
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.142706 electrons x Angstroem
Tr[quadrupol] -14381.676571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction 1.227597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67842E+01 rms(broyden)= 0.67840E+01
rms(prec ) = 0.70090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0478
1.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87931614
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403570.32767637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.13266690
PAW double counting = 51998.18582591 -50289.39808286
entropy T*S EENTRO = 0.00182527
eigenvalues EBANDS = -2775.98179175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.82578673 eV
energy without entropy = -377.82761200 energy(sigma->0) = -377.82639515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) :-0.1559410E+03 (-0.1870771E+02)
number of electron 674.0000010 magnetization 63.8742619
augmentation part 193.1266630 magnetization 51.4276833
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.594495 electrons x Angstroem
Tr[quadrupol] -14402.253815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.196926 eV
added-field ion interaction -45.541539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95950E+01 rms(broyden)= 0.95947E+01
rms(prec ) = 0.11275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
1.3706 0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.91384964
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -404349.66151984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54544691
PAW double counting = 56875.28961664 -55210.83683029
entropy T*S EENTRO = -0.01740302
eigenvalues EBANDS = -2047.68208404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -533.76679397 eV
energy without entropy = -533.74939096 energy(sigma->0) = -533.76099297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.6706679E+02 (-0.8846614E+01)
number of electron 674.0000010 magnetization 62.4424026
augmentation part 198.9330403 magnetization 48.9418081
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.543859 electrons x Angstroem
Tr[quadrupol] -14397.418990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.189315 eV
added-field ion interaction 75.012270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73543E+01 rms(broyden)= 0.73537E+01
rms(prec ) = 0.92897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7704
1.6205 0.4661 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.47526978
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403865.32195320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.46011782
PAW double counting = 59805.12973316 -58174.12497098
entropy T*S EENTRO = -0.00631235
eigenvalues EBANDS = -2555.99402051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.70000626 eV
energy without entropy = -466.69369392 energy(sigma->0) = -466.69790215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.3635842E+02 (-0.4192793E+01)
number of electron 674.0000010 magnetization 60.2589719
augmentation part 200.9080778 magnetization 50.2501457
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.910306 electrons x Angstroem
Tr[quadrupol] -14384.984793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.106759 eV
added-field ion interaction -62.029920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60577E+01 rms(broyden)= 0.60571E+01
rms(prec ) = 0.84301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7865
1.9828 0.7269 0.3064 0.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.51563581
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403651.81577128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.89719607
PAW double counting = 60788.07037454 -59167.64013877
entropy T*S EENTRO = 0.00555879
eigenvalues EBANDS = -2586.05656892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.34158372 eV
energy without entropy = -430.34714251 energy(sigma->0) = -430.34343665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) : 0.2928802E+02 (-0.4567785E+01)
number of electron 674.0000011 magnetization 57.9798469
augmentation part 200.9096345 magnetization 40.5783163
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.120764 electrons x Angstroem
Tr[quadrupol] -14399.086411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036747 eV
added-field ion interaction 36.392560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46816E+01 rms(broyden)= 0.46813E+01
rms(prec ) = 0.56952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7544
2.2371 0.8052 0.3581 0.2623 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.00812691
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403901.56319746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.23707390
PAW double counting = 61644.97190921 -60030.89072540
entropy T*S EENTRO = 0.00550568
eigenvalues EBANDS = -2399.50438516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.05356230 eV
energy without entropy = -401.05906798 energy(sigma->0) = -401.05539753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9608
total energy-change (2. order) : 0.2228980E+02 (-0.7932851E+00)
number of electron 674.0000011 magnetization 57.0066543
augmentation part 200.7838941 magnetization 41.9665873
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.128571 electrons x Angstroem
Tr[quadrupol] -14398.629844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction 1.873223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30232E+01 rms(broyden)= 0.30231E+01
rms(prec ) = 0.34774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
1.9382 0.8196 0.8196 0.2824 0.2824 0.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.52505449
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403971.68016444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.77219958
PAW double counting = 62261.06138666 -60650.65346050
entropy T*S EENTRO = 0.01265560
eigenvalues EBANDS = -2270.48356837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.76376695 eV
energy without entropy = -378.77642254 energy(sigma->0) = -378.76798548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.4110066E+01 (-0.5697693E+00)
number of electron 674.0000010 magnetization 55.9260850
augmentation part 200.9892168 magnetization 40.3227352
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.150303 electrons x Angstroem
Tr[quadrupol] -14396.116776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000661 eV
added-field ion interaction -0.500831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22958E+01 rms(broyden)= 0.22957E+01
rms(prec ) = 0.27975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
1.8444 0.9084 0.9084 0.3941 0.2669 0.2669 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15082284
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403916.59912390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.34458882
PAW double counting = 61612.61257864 -59993.21560899
entropy T*S EENTRO = -0.00691791
eigenvalues EBANDS = -2329.62217075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.65370121 eV
energy without entropy = -374.64678330 energy(sigma->0) = -374.65139524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.6275530E+00 (-0.2782730E+00)
number of electron 674.0000010 magnetization 54.6535182
augmentation part 200.8175233 magnetization 38.6076317
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.039071 electrons x Angstroem
Tr[quadrupol] -14395.003638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -0.219527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14215E+01 rms(broyden)= 0.14215E+01
rms(prec ) = 0.15286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
1.9280 0.9287 0.9287 0.6013 0.2741 0.2741 0.1122 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43274257
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403902.17625115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.25241799
PAW double counting = 61528.96957540 -59907.57118498
entropy T*S EENTRO = -0.00103532
eigenvalues EBANDS = -2343.61454273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.02614819 eV
energy without entropy = -374.02511288 energy(sigma->0) = -374.02580309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) :-0.2317821E+01 (-0.1236100E+00)
number of electron 674.0000010 magnetization 53.2562291
augmentation part 200.8135385 magnetization 37.1416057
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.300285 electrons x Angstroem
Tr[quadrupol] -14394.851760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002638 eV
added-field ion interaction -3.479074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12176E+01 rms(broyden)= 0.12175E+01
rms(prec ) = 0.13429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6217
1.9620 0.9369 0.9369 0.5634 0.1122 0.3049 0.3049 0.2369 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17060294
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403905.38594723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92859484
PAW double counting = 61675.44923998 -60055.20530061
entropy T*S EENTRO = -0.01618213
eigenvalues EBANDS = -2335.96710671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.34396890 eV
energy without entropy = -376.32778677 energy(sigma->0) = -376.33857485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10373
total energy-change (2. order) :-0.4706855E+01 (-0.1009882E+00)
number of electron 674.0000010 magnetization 50.7123758
augmentation part 200.7567106 magnetization 34.4744975
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.334379 electrons x Angstroem
Tr[quadrupol] -14395.311745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003271 eV
added-field ion interaction -2.876430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11417E+01 rms(broyden)= 0.11417E+01
rms(prec ) = 0.12965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
2.0138 1.0550 1.0550 0.6426 0.6426 0.4889 0.2746 0.2746 0.1122 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77261338
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403920.11556528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.72209895
PAW double counting = 61736.95416868 -60116.99145445
entropy T*S EENTRO = -0.00078713
eigenvalues EBANDS = -2323.07402786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05082369 eV
energy without entropy = -381.05003656 energy(sigma->0) = -381.05056131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.6033758E+01 (-0.2632547E+00)
number of electron 674.0000010 magnetization 47.6091072
augmentation part 200.5013432 magnetization 32.1371588
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.179416 electrons x Angstroem
Tr[quadrupol] -14396.307122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000942 eV
added-field ion interaction -1.008082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10852E+01 rms(broyden)= 0.10852E+01
rms(prec ) = 0.11445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
2.1689 1.3881 1.3881 0.9561 0.5588 0.5588 0.1122 0.2781 0.2781 0.2317
0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64329075
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403955.43069768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.05329728
PAW double counting = 61757.25275133 -60136.91013777
entropy T*S EENTRO = -0.00016126
eigenvalues EBANDS = -2292.37505400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.08458131 eV
energy without entropy = -387.08442005 energy(sigma->0) = -387.08452756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.5048402E+01 (-0.1729855E+00)
number of electron 674.0000010 magnetization 45.9553060
augmentation part 200.3027338 magnetization 31.1037874
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.073772 electrons x Angstroem
Tr[quadrupol] -14396.931787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction -0.634606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92091E+00 rms(broyden)= 0.92089E+00
rms(prec ) = 0.98270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
2.2149 1.4346 1.4346 1.0150 0.5119 0.5119 0.5102 0.1122 0.2752 0.2752
0.2385 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01754971
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403985.67946174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.00762042
PAW double counting = 61752.75510337 -60131.89525346
entropy T*S EENTRO = -0.00355404
eigenvalues EBANDS = -2265.01711726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.13298297 eV
energy without entropy = -392.12942893 energy(sigma->0) = -392.13179829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) :-0.1281724E+01 (-0.4349211E-01)
number of electron 674.0000010 magnetization 43.6272759
augmentation part 200.2445271 magnetization 29.1130197
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.123540 electrons x Angstroem
Tr[quadrupol] -14396.841847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000446 eV
added-field ion interaction -1.431322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79660E+00 rms(broyden)= 0.79659E+00
rms(prec ) = 0.83646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
2.1198 1.6825 1.1667 1.1667 0.6599 0.6599 0.5719 0.1122 0.2755 0.2755
0.2981 0.2251 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22054645
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403987.87862479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.48768683
PAW double counting = 61689.45941280 -60067.77459956
entropy T*S EENTRO = -0.00112810
eigenvalues EBANDS = -2263.61013034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.41470668 eV
energy without entropy = -393.41357859 energy(sigma->0) = -393.41433065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2817871E+01 (-0.7147396E-01)
number of electron 674.0000010 magnetization 41.9364012
augmentation part 200.2018584 magnetization 28.1324307
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.164594 electrons x Angstroem
Tr[quadrupol] -14396.790596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000793 eV
added-field ion interaction -0.924805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67832E+00 rms(broyden)= 0.67831E+00
rms(prec ) = 0.73511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
2.1286 2.1286 1.0282 1.0282 0.7581 0.7581 0.5048 0.4285 0.1122 0.2781
0.2781 0.2502 0.2040 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72671701
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403986.79947902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.82257274
PAW double counting = 61561.15393966 -59937.87508363
entropy T*S EENTRO = -0.00216566
eigenvalues EBANDS = -2267.94120931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.23257817 eV
energy without entropy = -396.23041251 energy(sigma->0) = -396.23185628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10883
total energy-change (2. order) :-0.2125949E+01 (-0.3523759E-01)
number of electron 674.0000010 magnetization 41.4229042
augmentation part 200.1780615 magnetization 28.2403169
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192018 electrons x Angstroem
Tr[quadrupol] -14396.633002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001079 eV
added-field ion interaction -6.807955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61212E+00 rms(broyden)= 0.61211E+00
rms(prec ) = 0.65692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
2.1334 2.1334 1.0245 1.0245 0.7916 0.7916 0.4534 0.4534 0.1122 0.2826
0.2826 0.2487 0.2487 0.2084 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.84328076
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403988.08135595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.26898774
PAW double counting = 61494.25839981 -59870.13032144
entropy T*S EENTRO = -0.01128008
eigenvalues EBANDS = -2262.18836804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.35852718 eV
energy without entropy = -398.34724710 energy(sigma->0) = -398.35476715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.5964996E+00 (-0.5521566E-02)
number of electron 674.0000010 magnetization 38.6219078
augmentation part 200.1694071 magnetization 25.6687930
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.200129 electrons x Angstroem
Tr[quadrupol] -14396.591990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001172 eV
added-field ion interaction -10.081085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59264E+00 rms(broyden)= 0.59264E+00
rms(prec ) = 0.62985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
2.2449 2.2449 1.1312 1.1312 0.9866 0.9866 0.5522 0.5522 0.5720 0.1122
0.3307 0.2765 0.2765 0.2452 0.2039 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.57005753
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403988.98124713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.76520989
PAW double counting = 61490.03621784 -59865.85411970
entropy T*S EENTRO = -0.01495999
eigenvalues EBANDS = -2258.15831528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.95502679 eV
energy without entropy = -398.94006681 energy(sigma->0) = -398.95004013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12523
total energy-change (2. order) :-0.2221610E+01 (-0.5714975E-01)
number of electron 674.0000010 magnetization 34.0394196
augmentation part 200.1504256 magnetization 22.3139041
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.186618 electrons x Angstroem
Tr[quadrupol] -14397.017127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001019 eV
added-field ion interaction -9.957290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55988E+00 rms(broyden)= 0.55988E+00
rms(prec ) = 0.58046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
3.2063 2.0768 1.3972 1.3972 0.9277 0.9277 0.6664 0.5936 0.5936 0.3903
0.1122 0.2769 0.2769 0.2784 0.2422 0.2032 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.69400571
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403994.83290835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.06650838
PAW double counting = 61487.09047768 -59862.99204563
entropy T*S EENTRO = -0.02197631
eigenvalues EBANDS = -2252.86282799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.17663649 eV
energy without entropy = -401.15466018 energy(sigma->0) = -401.16931105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13838
total energy-change (2. order) :-0.3354345E+01 (-0.1243068E+00)
number of electron 674.0000010 magnetization 28.5263981
augmentation part 200.1038603 magnetization 18.5102762
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.191488 electrons x Angstroem
Tr[quadrupol] -14397.484221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001073 eV
added-field ion interaction -9.645822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52104E+00 rms(broyden)= 0.52102E+00
rms(prec ) = 0.55001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8848
4.6485 2.0886 1.4932 1.4932 0.8933 0.8933 0.7353 0.6422 0.6422 0.4883
0.1122 0.2765 0.2765 0.3270 0.2631 0.2382 0.2040 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.00541992
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403998.46252635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.46008146
PAW double counting = 61448.90125670 -59824.71867972
entropy T*S EENTRO = -0.01415535
eigenvalues EBANDS = -2250.38450801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.53098132 eV
energy without entropy = -404.51682597 energy(sigma->0) = -404.52626287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14260
total energy-change (2. order) :-0.3781229E+01 (-0.1524439E+00)
number of electron 674.0000010 magnetization 23.9876052
augmentation part 199.9885275 magnetization 16.0645768
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.226580 electrons x Angstroem
Tr[quadrupol] -14397.752610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction -10.737464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58774E+00 rms(broyden)= 0.58773E+00
rms(prec ) = 0.64699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9627
6.4406 2.0629 1.5738 1.5738 0.9372 0.9372 0.6534 0.6534 0.6692 0.4734
0.4734 0.1122 0.2769 0.2769 0.3082 0.2463 0.2160 0.2040 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.91334875
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403993.72930274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44323783
PAW double counting = 61373.07952106 -59748.63412956
entropy T*S EENTRO = -0.02237455
eigenvalues EBANDS = -2255.04464118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31221035 eV
energy without entropy = -408.28983580 energy(sigma->0) = -408.30475217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13486
total energy-change (2. order) :-0.2070412E+01 (-0.7937806E-01)
number of electron 674.0000010 magnetization 21.9758450
augmentation part 199.9637936 magnetization 16.0466201
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.246194 electrons x Angstroem
Tr[quadrupol] -14397.988017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001773 eV
added-field ion interaction -9.463308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58190E+00 rms(broyden)= 0.58189E+00
rms(prec ) = 0.63253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9548
6.9719 2.0431 1.6039 1.6039 0.9802 0.9802 0.6574 0.6574 0.6234 0.4793
0.4793 0.1122 0.2773 0.2773 0.3185 0.2497 0.2214 0.2033 0.2063 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.18723397
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403983.71611722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56817314
PAW double counting = 61327.01333420 -59702.74142624
entropy T*S EENTRO = -0.02861784
eigenvalues EBANDS = -2266.34733267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38262264 eV
energy without entropy = -410.35400480 energy(sigma->0) = -410.37308336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.9158324E+00 (-0.1320066E-01)
number of electron 674.0000010 magnetization 22.9717521
augmentation part 199.9604304 magnetization 18.1046003
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.255820 electrons x Angstroem
Tr[quadrupol] -14398.035379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001915 eV
added-field ion interaction -9.070062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58222E+00 rms(broyden)= 0.58222E+00
rms(prec ) = 0.62624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
6.8732 2.0676 1.5510 1.5510 0.9213 0.9213 0.5172 0.6435 0.6435 0.6508
0.5763 0.5763 0.1122 0.2769 0.2769 0.3224 0.2561 0.2362 0.2112 0.2037
0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.58033847
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403976.94456236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62398747
PAW double counting = 61316.99440846 -59693.00255424
entropy T*S EENTRO = -0.02632922
eigenvalues EBANDS = -2273.20587368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29845507 eV
energy without entropy = -411.27212585 energy(sigma->0) = -411.28967866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) : 0.1228180E-01 (-0.2792874E-02)
number of electron 674.0000010 magnetization 25.5558153
augmentation part 199.9676743 magnetization 20.0362360
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.247409 electrons x Angstroem
Tr[quadrupol] -14398.063322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001791 eV
added-field ion interaction -8.771836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54734E+00 rms(broyden)= 0.54734E+00
rms(prec ) = 0.58587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9551
6.7742 1.6927 2.0601 1.5047 1.5047 0.8875 0.8875 0.6381 0.6381 0.6829
0.6565 0.6565 0.1122 0.3604 0.2766 0.2766 0.3145 0.2548 0.2399 0.2039
0.2113 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.87868818
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403981.29577394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66817519
PAW double counting = 61317.77891146 -59693.58474437
entropy T*S EENTRO = -0.02928384
eigenvalues EBANDS = -2269.38427596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28617327 eV
energy without entropy = -411.25688942 energy(sigma->0) = -411.27641199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11474
total energy-change (2. order) : 0.3799402E+00 (-0.9128091E-02)
number of electron 674.0000010 magnetization 27.5683444
augmentation part 199.9695566 magnetization 20.4799326
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.234321 electrons x Angstroem
Tr[quadrupol] -14398.112327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001606 eV
added-field ion interaction -9.006938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50776E+00 rms(broyden)= 0.50776E+00
rms(prec ) = 0.53931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
6.6730 2.7916 2.0484 1.4860 1.4860 0.8986 0.8986 0.6578 0.6578 0.6983
0.6983 0.6612 0.4210 0.1122 0.3276 0.2767 0.2767 0.2663 0.2497 0.2039
0.2104 0.2311 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.64377086
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403989.67319954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18972417
PAW double counting = 61338.05774526 -59713.78051629
entropy T*S EENTRO = -0.02299461
eigenvalues EBANDS = -2261.00289294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.90623305 eV
energy without entropy = -410.88323844 energy(sigma->0) = -410.89856818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) : 0.6898247E-01 (-0.4122801E-02)
number of electron 674.0000010 magnetization 32.3343512
augmentation part 199.9701607 magnetization 24.2489470
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.232613 electrons x Angstroem
Tr[quadrupol] -14398.114228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001583 eV
added-field ion interaction -9.635318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49260E+00 rms(broyden)= 0.49259E+00
rms(prec ) = 0.52149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0370
6.4256 4.9677 2.0358 1.4505 1.4505 0.9958 0.9958 0.7483 0.7483 0.6705
0.6705 0.6103 0.5146 0.1122 0.3639 0.2768 0.2768 0.3059 0.2540 0.2376
0.2112 0.2038 0.1790 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.01541346
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403993.03203739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38583018
PAW double counting = 61360.74819939 -59736.64963991
entropy T*S EENTRO = -0.01389843
eigenvalues EBANDS = -2256.97324792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83725058 eV
energy without entropy = -410.82335216 energy(sigma->0) = -410.83261777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11989
total energy-change (2. order) : 0.2291003E+00 (-0.1147574E-01)
number of electron 674.0000010 magnetization 29.2522543
augmentation part 199.9678936 magnetization 19.5905128
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.229091 electrons x Angstroem
Tr[quadrupol] -14398.182027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001535 eV
added-field ion interaction -9.489416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59101E+00 rms(broyden)= 0.59100E+00
rms(prec ) = 0.60864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9663
6.8189 3.2537 2.0310 1.4591 1.4591 0.9735 0.9735 0.5087 0.7902 0.7902
0.6711 0.6711 0.6188 0.5340 0.1122 0.3616 0.2767 0.2767 0.3061 0.2543
0.2382 0.2112 0.2038 0.1782 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.16136371
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403997.40522713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96017379
PAW double counting = 61415.93819516 -59792.45535003
entropy T*S EENTRO = -0.00929615
eigenvalues EBANDS = -2252.48013967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60815029 eV
energy without entropy = -410.59885414 energy(sigma->0) = -410.60505157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) :-0.4832390E+00 (-0.4438670E-02)
number of electron 674.0000010 magnetization 18.6946990
augmentation part 199.9667366 magnetization 9.8977629
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.227579 electrons x Angstroem
Tr[quadrupol] -14398.045602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001515 eV
added-field ion interaction -10.105814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51818E+00 rms(broyden)= 0.51818E+00
rms(prec ) = 0.53972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
9.0716 2.0341 2.0341 2.0046 1.4996 1.4996 1.1196 1.1196 0.8279 0.8279
0.6574 0.6574 0.5870 0.5870 0.3950 0.1122 0.2767 0.2767 0.3223 0.2920
0.2533 0.2386 0.2112 0.2039 0.1780 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.54498598
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403990.03586886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31532954
PAW double counting = 61383.15177356 -59759.46637849
entropy T*S EENTRO = -0.00730478
eigenvalues EBANDS = -2259.27605627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09138930 eV
energy without entropy = -411.08408451 energy(sigma->0) = -411.08895437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15094
total energy-change (2. order) :-0.1025294E+01 (-0.8665981E-01)
number of electron 674.0000010 magnetization 9.6745848
augmentation part 200.0038739 magnetization 5.5877234
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.199205 electrons x Angstroem
Tr[quadrupol] -14397.369206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001161 eV
added-field ion interaction -8.251491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57534E+00 rms(broyden)= 0.57530E+00
rms(prec ) = 0.58273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
14.2777 2.1818 2.1818 2.0732 1.5324 1.5324 1.2209 1.2209 0.7862 0.7862
0.6715 0.6715 0.6105 0.6105 0.4912 0.1122 0.3500 0.2767 0.2767 0.3105
0.2719 0.2556 0.2377 0.2111 0.2039 0.1778 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39966281
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403942.60298257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86691555
PAW double counting = 61292.79020291 -59669.59842983
entropy T*S EENTRO = -0.02475699
eigenvalues EBANDS = -2307.62942537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11668346 eV
energy without entropy = -412.09192647 energy(sigma->0) = -412.10843113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14492
total energy-change (2. order) :-0.5872703E+00 (-0.3504254E-01)
number of electron 674.0000010 magnetization 5.6701032
augmentation part 200.0444690 magnetization 4.3615537
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.165663 electrons x Angstroem
Tr[quadrupol] -14396.792448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000803 eV
added-field ion interaction -3.896452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44027E+00 rms(broyden)= 0.44025E+00
rms(prec ) = 0.44763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
16.0786 2.1627 2.1627 2.1004 1.5569 1.5569 1.2095 1.2095 0.7094 0.7094
0.6990 0.6990 0.6293 0.6293 0.4983 0.1122 0.2767 0.2767 0.3268 0.3077
0.3077 0.2613 0.2331 0.2331 0.2114 0.2039 0.1829 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75505966
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403903.20671276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02104170
PAW double counting = 61216.52902293 -59593.57029011
entropy T*S EENTRO = 0.01645459
eigenvalues EBANDS = -2350.93065977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70395373 eV
energy without entropy = -412.72040832 energy(sigma->0) = -412.70943859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11580
total energy-change (2. order) :-0.8666114E+00 (-0.6654229E-02)
number of electron 674.0000010 magnetization 5.8217463
augmentation part 200.0689488 magnetization 4.9400308
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.157808 electrons x Angstroem
Tr[quadrupol] -14396.434618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000729 eV
added-field ion interaction -3.711702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29943E+00 rms(broyden)= 0.29943E+00
rms(prec ) = 0.30760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
15.9741 2.1696 2.1696 2.0933 1.5568 1.5568 1.2099 1.2099 0.7101 0.7101
0.6847 0.6847 0.6286 0.6286 0.4900 0.1122 0.3312 0.2767 0.2767 0.2140
0.2140 0.2961 0.2683 0.2683 0.2360 0.2038 0.2110 0.1838 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93988405
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403886.30561738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07258599
PAW double counting = 61188.00445058 -59565.02195934
entropy T*S EENTRO = 0.00886658
eigenvalues EBANDS = -2367.95090561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57056511 eV
energy without entropy = -413.57943169 energy(sigma->0) = -413.57352063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) :-0.4161656E-01 (-0.5277424E-03)
number of electron 674.0000010 magnetization 6.8206590
augmentation part 200.0693275 magnetization 5.9351286
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.158846 electrons x Angstroem
Tr[quadrupol] -14396.389112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000738 eV
added-field ion interaction -3.736121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28149E+00 rms(broyden)= 0.28149E+00
rms(prec ) = 0.28891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
16.0168 2.2889 2.2889 2.0179 1.5518 1.5518 1.2433 1.2433 0.6907 0.6907
0.6806 0.6806 0.6762 0.6762 0.6411 0.6411 0.4852 0.1122 0.3500 0.2767
0.2767 0.3089 0.2753 0.2554 0.2378 0.2111 0.2039 0.1778 0.1832 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91545597
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403884.79366220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01554613
PAW double counting = 61197.65760567 -59574.74777735
entropy T*S EENTRO = 0.00903073
eigenvalues EBANDS = -2369.35051065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61218167 eV
energy without entropy = -413.62121240 energy(sigma->0) = -413.61519191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10766
total energy-change (2. order) :-0.1631754E+00 (-0.1235790E-02)
number of electron 674.0000010 magnetization 3.9002518
augmentation part 200.0809210 magnetization 2.9367267
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.155696 electrons x Angstroem
Tr[quadrupol] -14396.214992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000709 eV
added-field ion interaction -3.662038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27685E+00 rms(broyden)= 0.27685E+00
rms(prec ) = 0.28471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
19.6474 2.1887 2.1887 1.8939 1.8939 1.6691 1.3089 1.3089 0.9694 0.9694
0.6689 0.6689 0.6786 0.6786 0.6378 0.6378 0.5261 0.1122 0.3709 0.2767
0.2767 0.3336 0.3073 0.2590 0.2515 0.2383 0.2112 0.2039 0.1832 0.1778
0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98956790
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403878.72924800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77182858
PAW double counting = 61240.45577038 -59617.96854978
entropy T*S EENTRO = 0.01244678
eigenvalues EBANDS = -2374.98930296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77535708 eV
energy without entropy = -413.78780385 energy(sigma->0) = -413.77950600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13092
total energy-change (2. order) :-0.5394152E+00 (-0.5439619E-02)
number of electron 674.0000010 magnetization 1.5517124
augmentation part 200.1559505 magnetization 1.0878813
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.117391 electrons x Angstroem
Tr[quadrupol] -14395.376841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -2.060573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13850E+00 rms(broyden)= 0.13850E+00
rms(prec ) = 0.14342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
21.4649 2.2024 2.2024 1.9115 1.9115 1.5490 1.4341 1.4341 1.0340 1.0340
0.7198 0.7198 0.6578 0.6578 0.6593 0.6593 0.5968 0.4484 0.1122 0.3659
0.2767 0.2767 0.3137 0.2969 0.2537 0.2537 0.2379 0.2112 0.2039 0.1833
0.1778 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59133881
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403842.83984085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90430222
PAW double counting = 61285.88713027 -59664.38441756
entropy T*S EENTRO = 0.00114902
eigenvalues EBANDS = -2411.15656419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31477224 eV
energy without entropy = -414.31592126 energy(sigma->0) = -414.31515525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12245
total energy-change (2. order) :-0.5349509E+00 (-0.2954459E-02)
number of electron 674.0000010 magnetization 1.1193898
augmentation part 200.1894200 magnetization 1.1276144
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.076280 electrons x Angstroem
Tr[quadrupol] -14394.630155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction -3.387247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98204E-01 rms(broyden)= 0.98200E-01
rms(prec ) = 0.10390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
21.6610 2.3500 2.3500 1.8691 1.8691 1.4676 1.4676 1.5162 1.0826 1.0826
0.7697 0.7697 0.6544 0.6544 0.6474 0.6474 0.6563 0.1122 0.4025 0.4025
0.3785 0.2767 0.2767 0.3165 0.2910 0.2554 0.2499 0.2383 0.2112 0.2039
0.1833 0.1778 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26489725
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403819.61932162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23845607
PAW double counting = 61288.29505839 -59667.03390774
entropy T*S EENTRO = -0.00180385
eigenvalues EBANDS = -2432.67523172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84972319 eV
energy without entropy = -414.84791934 energy(sigma->0) = -414.84912191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11487
total energy-change (2. order) :-0.5458050E+00 (-0.2126960E-02)
number of electron 674.0000010 magnetization 1.2427809
augmentation part 200.1955569 magnetization 1.3388083
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.046494 electrons x Angstroem
Tr[quadrupol] -14394.071769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -2.758197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74097E-01 rms(broyden)= 0.74095E-01
rms(prec ) = 0.81144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
21.9908 2.5063 2.5063 1.8027 1.8027 1.5626 1.5626 1.2581 1.2581 1.1681
0.8701 0.8701 0.7343 0.6603 0.6603 0.6596 0.6596 0.5508 0.5508 0.1122
0.3732 0.2767 0.2767 0.3367 0.3094 0.2818 0.2518 0.2518 0.2381 0.2112
0.2039 0.1833 0.1778 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89405405
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403802.07873559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64647172
PAW double counting = 61300.70450730 -59679.51280704
entropy T*S EENTRO = -0.00195271
eigenvalues EBANDS = -2450.72919595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39552819 eV
energy without entropy = -415.39357548 energy(sigma->0) = -415.39487729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.2435346E+00 (-0.2450915E-02)
number of electron 674.0000010 magnetization 1.0834517
augmentation part 200.1943274 magnetization 1.1207105
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.037648 electrons x Angstroem
Tr[quadrupol] -14393.516472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -2.345776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82613E-01 rms(broyden)= 0.82611E-01
rms(prec ) = 0.88503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
22.3218 2.5803 2.5803 1.8149 1.8149 1.5705 1.5705 1.3988 1.3988 0.9174
0.9174 0.8275 0.8275 0.6713 0.6713 0.6681 0.6681 0.5496 0.5496 0.1122
0.3662 0.3662 0.2767 0.2767 0.3130 0.2877 0.2039 0.2112 0.2543 0.2543
0.2383 0.2460 0.1833 0.1778 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30649715
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403786.21922952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38633241
PAW double counting = 61308.38640362 -59687.15604928
entropy T*S EENTRO = -0.00214862
eigenvalues EBANDS = -2467.02299861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63906282 eV
energy without entropy = -415.63691420 energy(sigma->0) = -415.63834661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) : 0.5342819E-02 (-0.9944048E-03)
number of electron 674.0000010 magnetization 0.7804922
augmentation part 200.1959555 magnetization 0.8213793
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.032944 electrons x Angstroem
Tr[quadrupol] -14393.152936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -2.052631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74803E-01 rms(broyden)= 0.74802E-01
rms(prec ) = 0.79316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
22.6311 2.5608 2.5608 1.8383 1.8383 1.7243 1.7243 1.3637 1.3637 0.9612
0.9612 0.7823 0.7823 0.7021 0.7021 0.6590 0.6590 0.5683 0.5683 0.4831
0.1122 0.3841 0.2767 0.2767 0.3327 0.3067 0.2831 0.2535 0.2510 0.2381
0.2112 0.2039 0.1778 0.1715 0.1832 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59965199
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403775.15608725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37296063
PAW double counting = 61308.03035110 -59686.75408678
entropy T*S EENTRO = -0.00192710
eigenvalues EBANDS = -2478.40671263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63372000 eV
energy without entropy = -415.63179290 energy(sigma->0) = -415.63307764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.3670791E-01 (-0.5541256E-03)
number of electron 674.0000010 magnetization 0.6189608
augmentation part 200.1972329 magnetization 0.6967856
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.031930 electrons x Angstroem
Tr[quadrupol] -14392.899417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.894201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63753E-01 rms(broyden)= 0.63752E-01
rms(prec ) = 0.66981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
22.8753 2.7549 2.5429 2.5429 1.8665 1.8665 1.4068 1.4068 1.3421 1.0591
1.0591 0.8049 0.8049 0.6564 0.6564 0.7021 0.7021 0.6673 0.6673 0.5108
0.1122 0.3938 0.3693 0.2767 0.2767 0.3179 0.3047 0.2799 0.2520 0.2510
0.2381 0.2112 0.2039 0.1833 0.1778 0.1715 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75808401
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403767.11664027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32574106
PAW double counting = 61301.27296202 -59679.91030661
entropy T*S EENTRO = -0.00186625
eigenvalues EBANDS = -2486.68053191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67042792 eV
energy without entropy = -415.66856167 energy(sigma->0) = -415.66980583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11984
total energy-change (2. order) :-0.7496145E-01 (-0.1424886E-02)
number of electron 674.0000010 magnetization 0.5649288
augmentation part 200.1941381 magnetization 0.6244138
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.033054 electrons x Angstroem
Tr[quadrupol] -14392.445901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.960863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58616E-01 rms(broyden)= 0.58615E-01
rms(prec ) = 0.64057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
22.9578 3.4459 2.4865 2.4865 1.8691 1.8691 1.4856 1.4856 1.3726 1.1374
1.1374 0.8426 0.8426 0.6616 0.6616 0.6661 0.6661 0.7075 0.5959 0.5959
0.4765 0.1122 0.3844 0.2767 0.2767 0.3447 0.3115 0.2983 0.2732 0.2521
0.2505 0.2381 0.2112 0.2039 0.1833 0.1778 0.1714 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69141926
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403753.86331454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25938693
PAW double counting = 61286.60003684 -59664.99763111
entropy T*S EENTRO = -0.00119411
eigenvalues EBANDS = -2500.11622266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74538937 eV
energy without entropy = -415.74419526 energy(sigma->0) = -415.74499133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11963
total energy-change (2. order) :-0.9883943E-01 (-0.1093459E-02)
number of electron 674.0000010 magnetization 0.4450060
augmentation part 200.1919189 magnetization 0.4780129
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.043967 electrons x Angstroem
Tr[quadrupol] -14392.034773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -2.477097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47599E-01 rms(broyden)= 0.47598E-01
rms(prec ) = 0.51088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
23.0225 4.6371 2.3003 2.3003 1.8402 1.8402 1.4624 1.4624 1.5351 1.3088
1.3088 0.8881 0.8881 0.7077 0.7077 0.6732 0.6732 0.7300 0.6358 0.6358
0.4994 0.4123 0.1122 0.3693 0.2767 0.2767 0.3260 0.3062 0.2840 0.2598
0.2533 0.2499 0.2381 0.2112 0.2039 0.1833 0.1778 0.1714 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17516130
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403742.19790646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15047660
PAW double counting = 61283.84826336 -59662.13913989
entropy T*S EENTRO = -0.00080841
eigenvalues EBANDS = -2511.36240532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84422880 eV
energy without entropy = -415.84342039 energy(sigma->0) = -415.84395933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12151
total energy-change (2. order) :-0.1551456E+00 (-0.1020105E-02)
number of electron 674.0000010 magnetization 0.3957994
augmentation part 200.1903083 magnetization 0.4028039
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.063588 electrons x Angstroem
Tr[quadrupol] -14391.616434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -3.203131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37721E-01 rms(broyden)= 0.37720E-01
rms(prec ) = 0.46020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
23.1226 5.6840 2.4264 2.4264 1.8347 1.8347 1.7891 1.3913 1.3913 1.1486
1.1486 0.9636 0.9636 0.7564 0.7564 0.7810 0.6648 0.6648 0.6617 0.6617
0.5003 0.5003 0.1122 0.3741 0.3584 0.2767 0.2767 0.3121 0.3057 0.2836
0.2039 0.2112 0.2381 0.2567 0.2508 0.2508 0.1833 0.1778 0.1714 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.44906581
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403729.63943975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96972818
PAW double counting = 61284.36425520 -59662.58851068
entropy T*S EENTRO = -0.00097566
eigenvalues EBANDS = -2523.23562756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99937442 eV
energy without entropy = -415.99839876 energy(sigma->0) = -415.99904920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11217
total energy-change (2. order) :-0.7837051E-01 (-0.3572278E-03)
number of electron 674.0000010 magnetization 0.3100013
augmentation part 200.1871359 magnetization 0.2905291
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.073200 electrons x Angstroem
Tr[quadrupol] -14391.469428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -3.468889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28823E-01 rms(broyden)= 0.28823E-01
rms(prec ) = 0.35528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
23.1793 6.7172 2.5327 2.5327 1.8340 1.8340 1.9564 1.3919 1.3919 1.1009
1.1009 1.0086 1.0086 0.7905 0.7905 0.7424 0.6623 0.6623 0.6598 0.6598
0.5479 0.5479 0.1122 0.4163 0.3971 0.3494 0.2767 0.2767 0.3108 0.3045
0.2812 0.2039 0.2112 0.2381 0.2520 0.2520 0.2465 0.1833 0.1778 0.1714
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18326901
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403725.01628075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87744211
PAW double counting = 61284.80440132 -59663.00926597
entropy T*S EENTRO = -0.00095464
eigenvalues EBANDS = -2527.59848603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07774493 eV
energy without entropy = -416.07679028 energy(sigma->0) = -416.07742671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.4402327E-01 (-0.1394089E-03)
number of electron 674.0000010 magnetization 0.2125512
augmentation part 200.1864714 magnetization 0.1876493
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.078228 electrons x Angstroem
Tr[quadrupol] -14391.392485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction -3.707163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20344E-01 rms(broyden)= 0.20343E-01
rms(prec ) = 0.23831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
23.1397 8.8973 2.7505 2.7505 1.8379 1.8379 2.0303 1.4114 1.4114 1.2955
1.2955 1.0249 1.0249 0.8376 0.8376 0.7435 0.6668 0.6668 0.7036 0.7036
0.6198 0.6198 0.4879 0.1122 0.4004 0.3666 0.2767 0.2767 0.3269 0.3063
0.2973 0.2771 0.2039 0.2112 0.2381 0.2532 0.2493 0.2464 0.1833 0.1778
0.1714 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94497239
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403722.90615180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82062755
PAW double counting = 61288.54110986 -59666.79043823
entropy T*S EENTRO = -0.00130235
eigenvalues EBANDS = -2529.41271564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12176820 eV
energy without entropy = -416.12046584 energy(sigma->0) = -416.12133408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.1095189E+00 (-0.2047482E-03)
number of electron 674.0000010 magnetization 0.1004970
augmentation part 200.1886548 magnetization 0.0726255
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.091660 electrons x Angstroem
Tr[quadrupol] -14391.310475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -4.070240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20739E-01 rms(broyden)= 0.20738E-01
rms(prec ) = 0.25547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
23.2628 10.1652 2.8288 2.8288 1.8392 1.8392 1.9057 1.4182 1.4182 1.4721
1.3360 1.0360 1.0360 0.8443 0.8443 0.7868 0.7166 0.7166 0.6648 0.6648
0.6400 0.6400 0.5014 0.4534 0.1122 0.3829 0.3635 0.2767 0.2767 0.3254
0.3023 0.2976 0.2768 0.2039 0.2112 0.2381 0.2526 0.2505 0.2454 0.1833
0.1778 0.1714 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58182911
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403720.75071835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70019313
PAW double counting = 61295.67500785 -59674.01686243
entropy T*S EENTRO = -0.00166799
eigenvalues EBANDS = -2531.10119845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23128710 eV
energy without entropy = -416.22961912 energy(sigma->0) = -416.23073111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.5272736E-01 (-0.5689135E-04)
number of electron 674.0000010 magnetization 0.0270309
augmentation part 200.1905017 magnetization 0.0118657
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.100518 electrons x Angstroem
Tr[quadrupol] -14391.317219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -4.163662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11238E-01 rms(broyden)= 0.11238E-01
rms(prec ) = 0.13226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
23.2815 10.9634 2.7115 2.7115 1.8376 1.8376 2.0514 2.0514 1.4148 1.4148
1.0609 1.0609 1.0362 0.8501 0.8501 0.7882 0.7882 0.7308 0.7308 0.6648
0.6648 0.6110 0.6110 0.4984 0.1122 0.3936 0.3694 0.2767 0.2767 0.3358
0.3079 0.3079 0.2900 0.2746 0.2039 0.2112 0.2381 0.2529 0.2502 0.2451
0.1833 0.1778 0.1714 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48835700
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403720.72106691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64911001
PAW double counting = 61295.17471421 -59673.51967646
entropy T*S EENTRO = -0.00165611
eigenvalues EBANDS = -2531.03592623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28401447 eV
energy without entropy = -416.28235836 energy(sigma->0) = -416.28346243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10562
total energy-change (2. order) :-0.1241497E-01 (-0.2791836E-04)
number of electron 674.0000010 magnetization 0.0257653
augmentation part 200.1905723 magnetization 0.0230561
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.106777 electrons x Angstroem
Tr[quadrupol] -14391.357491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction -4.104331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70104E-02 rms(broyden)= 0.70098E-02
rms(prec ) = 0.75102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
23.3622 11.1821 2.7427 1.5993 1.5993 1.8683 1.8683 1.5633 1.4269 1.4269
1.0196 1.0196 0.7622 0.7622 0.6999 0.6999 0.5284 0.5284 0.5692 0.5692
0.4043 0.3724 0.3647 0.1568 0.3324 0.1673 0.1716 0.1776 0.1833 0.2007
0.2106 0.3089 0.3089 0.3022 0.2790 0.2698 0.2514 0.2514 0.2418 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54765047
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403721.62557714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64625129
PAW double counting = 61293.14652835 -59671.46694036
entropy T*S EENTRO = -0.00152357
eigenvalues EBANDS = -2530.22494850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29642943 eV
energy without entropy = -416.29490586 energy(sigma->0) = -416.29592157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9362
total energy-change (2. order) :-0.1524999E-02 (-0.7991503E-05)
number of electron 674.0000010 magnetization 0.0106382
augmentation part 200.1903766 magnetization 0.0116463
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.108688 electrons x Angstroem
Tr[quadrupol] -14391.370501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -4.177781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45012E-02 rms(broyden)= 0.45009E-02
rms(prec ) = 0.49061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
23.3607 11.4085 2.7160 1.5947 1.5947 1.7524 1.7524 1.6861 1.4198 1.4198
1.2079 0.9996 0.9996 0.7585 0.7585 0.6738 0.5501 0.5501 0.5761 0.5761
0.5245 0.4194 0.3628 0.3628 0.3270 0.3097 0.3097 0.2989 0.1663 0.1707
0.1722 0.1763 0.1834 0.1977 0.2099 0.2781 0.2573 0.2498 0.2498 0.2473
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47418811
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403722.22074065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64877469
PAW double counting = 61294.32130395 -59672.65695646
entropy T*S EENTRO = -0.00152063
eigenvalues EBANDS = -2529.54513347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29795443 eV
energy without entropy = -416.29643380 energy(sigma->0) = -416.29744756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8559
total energy-change (2. order) :-0.3148682E-02 (-0.5901894E-05)
number of electron 674.0000010 magnetization -0.0041909
augmentation part 200.1901502 magnetization 0.0004286
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.112866 electrons x Angstroem
Tr[quadrupol] -14391.392238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -4.338406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43276E-02 rms(broyden)= 0.43273E-02
rms(prec ) = 0.52207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
23.3111 11.6624 2.7451 2.2052 1.5821 1.5821 1.7519 1.7519 1.4258 1.4258
1.2972 1.0497 1.0497 0.7699 0.7699 0.6665 0.6665 0.5484 0.5484 0.5643
0.5643 0.4272 0.3744 0.3631 0.1670 0.1718 0.1798 0.1798 0.1851 0.1910
0.3293 0.3196 0.3196 0.2094 0.3038 0.2925 0.2757 0.2502 0.2502 0.2470
0.2451 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31353636
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403723.15736529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65041771
PAW double counting = 61294.15359350 -59672.49772167
entropy T*S EENTRO = -0.00154845
eigenvalues EBANDS = -2528.44414531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30110311 eV
energy without entropy = -416.29955466 energy(sigma->0) = -416.30058696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8325
total energy-change (2. order) :-0.3236977E-02 (-0.4902441E-05)
number of electron 674.0000010 magnetization 0.0011409
augmentation part 200.1895007 magnetization 0.0065109
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.118445 electrons x Angstroem
Tr[quadrupol] -14391.445084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction -4.199440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35568E-02 rms(broyden)= 0.35566E-02
rms(prec ) = 0.46303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
23.2977 11.7990 2.8074 2.4348 1.5854 1.5854 1.8406 1.8406 1.4244 1.4244
1.3130 1.0981 1.0981 0.7713 0.7713 0.7392 0.7392 0.5285 0.5285 0.5873
0.5873 0.5248 0.4115 0.3605 0.3605 0.1670 0.1717 0.1785 0.1785 0.1843
0.1936 0.2095 0.3296 0.3246 0.3047 0.2953 0.2953 0.2756 0.2511 0.2511
0.2440 0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45246396
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403724.56678659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65468476
PAW double counting = 61293.40739001 -59671.75757674
entropy T*S EENTRO = -0.00156863
eigenvalues EBANDS = -2527.17507689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30434009 eV
energy without entropy = -416.30277146 energy(sigma->0) = -416.30381721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7401
total energy-change (2. order) :-0.1557935E-02 (-0.2187224E-05)
number of electron 674.0000010 magnetization 0.0017362
augmentation part 200.1891166 magnetization 0.0046442
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.121494 electrons x Angstroem
Tr[quadrupol] -14391.484246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -3.945045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24525E-02 rms(broyden)= 0.24523E-02
rms(prec ) = 0.28925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
23.3158 11.8787 3.1199 2.6044 1.5901 1.5901 1.8767 1.8767 1.4216 1.4216
1.5368 1.1087 1.1087 0.7559 0.7559 0.8188 0.8188 0.5610 0.5610 0.6017
0.5701 0.5701 0.4174 0.3702 0.3702 0.3617 0.1691 0.1671 0.1718 0.1767
0.1836 0.1970 0.2099 0.3294 0.3080 0.3001 0.3001 0.2801 0.2752 0.2502
0.2502 0.2435 0.2480 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70683752
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403725.41063681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65717729
PAW double counting = 61292.95473767 -59671.30737193
entropy T*S EENTRO = -0.00156629
eigenvalues EBANDS = -2526.58720551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30589803 eV
energy without entropy = -416.30433174 energy(sigma->0) = -416.30537593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7278
total energy-change (2. order) :-0.1447684E-02 (-0.2118079E-05)
number of electron 674.0000010 magnetization 0.0104845
augmentation part 200.1889280 magnetization 0.0128187
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.125064 electrons x Angstroem
Tr[quadrupol] -14391.524240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -3.687840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17109E-02 rms(broyden)= 0.17106E-02
rms(prec ) = 0.20335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
17.8538 11.7746 2.8929 2.7009 2.1096 1.7664 1.7664 1.4061 1.4061 1.0614
1.0614 0.9457 0.6690 0.6690 0.6634 0.6634 0.6859 0.6597 0.5416 0.5416
0.1223 0.4203 0.3829 0.3829 0.1672 0.1715 0.1776 0.1835 0.3396 0.3327
0.2108 0.3081 0.2944 0.2821 0.2744 0.2612 0.2393 0.2492 0.2461 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96401739
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403726.34730484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65992153
PAW double counting = 61292.12633605 -59670.47918933
entropy T*S EENTRO = -0.00157197
eigenvalues EBANDS = -2525.91168456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30734571 eV
energy without entropy = -416.30577374 energy(sigma->0) = -416.30682172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6742
total energy-change (2. order) :-0.7692709E-03 (-0.1251780E-05)
number of electron 674.0000010 magnetization -0.0023043
augmentation part 200.1885386 magnetization -0.0016516
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.127257 electrons x Angstroem
Tr[quadrupol] -14391.595495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction -2.613455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12238E-02 rms(broyden)= 0.12233E-02
rms(prec ) = 0.13601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
17.7811 11.8516 3.0717 2.7087 2.1879 1.7198 1.7198 1.4904 1.4904 1.0526
1.0526 1.0268 0.6764 0.6764 0.7805 0.6500 0.6500 0.6738 0.5540 0.5540
0.1223 0.4258 0.3856 0.3856 0.3935 0.1672 0.1715 0.1776 0.1835 0.2109
0.3359 0.3286 0.3065 0.2937 0.2809 0.2742 0.2611 0.2399 0.2492 0.2432
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03838623
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403727.00680254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66259294
PAW double counting = 61291.69947193 -59670.04949671
entropy T*S EENTRO = -0.00156368
eigenvalues EBANDS = -2526.33283318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30811498 eV
energy without entropy = -416.30655130 energy(sigma->0) = -416.30759375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6459
total energy-change (2. order) :-0.6999040E-03 (-0.5304244E-06)
number of electron 674.0000010 magnetization -0.0131747
augmentation part 200.1883652 magnetization -0.0106068
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.129662 electrons x Angstroem
Tr[quadrupol] -14391.362035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction -7.305172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16125E-02 rms(broyden)= 0.16122E-02
rms(prec ) = 0.22422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
17.9638 11.8752 3.3182 2.7038 2.2087 1.7467 1.7467 1.4480 1.4480 1.4345
1.0777 1.0777 0.6849 0.6849 0.7898 0.7898 0.5803 0.5803 0.6046 0.6046
0.5538 0.0867 0.4252 0.3867 0.3867 0.1671 0.1714 0.1776 0.1834 0.2107
0.3522 0.3360 0.3239 0.3049 0.2943 0.2810 0.2735 0.2609 0.2384 0.2492
0.2432 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.34665055
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403727.27148792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66287580
PAW double counting = 61291.34501218 -59669.69397218
entropy T*S EENTRO = -0.00156766
eigenvalues EBANDS = -2521.37845568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30881488 eV
energy without entropy = -416.30724723 energy(sigma->0) = -416.30829233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5497
total energy-change (2. order) :-0.5192998E-03 (-0.3334656E-06)
number of electron 674.0000010 magnetization -0.0112973
augmentation part 200.1883977 magnetization -0.0068687
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.131822 electrons x Angstroem
Tr[quadrupol] -14391.242961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction -9.786723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18062E-02 rms(broyden)= 0.18059E-02
rms(prec ) = 0.25075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
18.2680 11.8992 3.5875 2.7058 2.2002 1.4715 1.4715 1.7834 1.7834 1.6637
1.0239 1.0239 0.8296 0.8296 0.7294 0.7294 0.5727 0.5727 0.6453 0.5695
0.5695 0.0823 0.4305 0.4039 0.3774 0.1671 0.1714 0.1776 0.1834 0.2107
0.3537 0.3398 0.3330 0.3069 0.3028 0.2881 0.2813 0.2736 0.2598 0.2372
0.2432 0.2491 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.86508366
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403727.41781685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66286964
PAW double counting = 61291.19926240 -59669.54810601
entropy T*S EENTRO = -0.00156524
eigenvalues EBANDS = -2518.75119181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30933418 eV
energy without entropy = -416.30776894 energy(sigma->0) = -416.30881244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4157
total energy-change (2. order) :-0.1967092E-03 (-0.1578986E-06)
number of electron 674.0000010 magnetization -0.0099967
augmentation part 200.1883959 magnetization -0.0062125
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.132524 electrons x Angstroem
Tr[quadrupol] -14391.204281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000514 eV
added-field ion interaction -10.629584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10667E-02 rms(broyden)= 0.10662E-02
rms(prec ) = 0.14060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
18.2854 11.9364 3.8629 2.7056 2.2151 1.4934 1.4934 1.7708 1.7708 1.8004
1.0293 1.0293 0.9318 0.7171 0.7171 0.7647 0.7647 0.5828 0.5828 0.5911
0.5911 0.0679 0.5283 0.4473 0.3928 0.3758 0.1671 0.1713 0.1776 0.1834
0.2099 0.3528 0.3389 0.3325 0.3013 0.3013 0.2800 0.2800 0.2373 0.2695
0.2596 0.2432 0.2491 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.02221729
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403727.51298822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66310185
PAW double counting = 61291.19326417 -59669.54238440
entropy T*S EENTRO = -0.00156178
eigenvalues EBANDS = -2517.81330983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30953089 eV
energy without entropy = -416.30796912 energy(sigma->0) = -416.30901030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5782
total energy-change (2. order) :-0.1591816E-03 (-0.2552841E-06)
number of electron 674.0000010 magnetization -0.0151259
augmentation part 200.1884712 magnetization -0.0117032
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.132511 electrons x Angstroem
Tr[quadrupol] -14391.206365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000514 eV
added-field ion interaction -10.628611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97957E-03 rms(broyden)= 0.97901E-03
rms(prec ) = 0.12272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
11.9043 11.9043 3.6923 2.6369 2.1410 1.5815 1.5815 1.7304 1.4089 0.8347
0.8347 0.9709 0.8902 0.6735 0.6735 0.7679 0.0347 0.6302 0.6302 0.6182
0.4918 0.3999 0.3999 0.1671 0.1712 0.1774 0.1834 0.3757 0.3500 0.3384
0.3244 0.3095 0.2918 0.2823 0.2375 0.2705 0.2634 0.2431 0.2495 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.02318969
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403727.62511742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66335185
PAW double counting = 61291.18189246 -59669.53141913
entropy T*S EENTRO = -0.00155729
eigenvalues EBANDS = -2517.70216026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30969008 eV
energy without entropy = -416.30813278 energy(sigma->0) = -416.30917098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3950
total energy-change (2. order) :-0.6507364E-04 (-0.7023685E-07)
number of electron 674.0000010 magnetization -0.0120146
augmentation part 200.1885637 magnetization -0.0073430
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.132404 electrons x Angstroem
Tr[quadrupol] -14391.205072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000513 eV
added-field ion interaction -10.620013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10370E-02 rms(broyden)= 0.10365E-02
rms(prec ) = 0.12694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
12.0801 12.0801 3.7733 2.6384 2.1690 1.8541 1.5135 1.5135 1.3892 0.8963
0.8963 1.0113 0.6465 0.6465 0.8461 0.8068 0.6581 0.6581 0.6515 0.0345
0.5016 0.4525 0.3958 0.3889 0.1671 0.1712 0.1773 0.1835 0.3440 0.3440
0.3372 0.3262 0.3095 0.2898 0.2790 0.2705 0.2361 0.2551 0.2430 0.2494
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.03178897
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403727.63473936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66309184
PAW double counting = 61291.17320688 -59669.52277160
entropy T*S EENTRO = -0.00155429
eigenvalues EBANDS = -2517.70090762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30975515 eV
energy without entropy = -416.30820086 energy(sigma->0) = -416.30923705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) :-0.5805265E-04 (-0.2861454E-07)
number of electron 674.0000010 magnetization -0.0070803
augmentation part 200.1885473 magnetization -0.0033006
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.132310 electrons x Angstroem
Tr[quadrupol] -14391.224360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000512 eV
added-field ion interaction -10.217708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10428E-02 rms(broyden)= 0.10423E-02
rms(prec ) = 0.13671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
12.1978 12.1978 3.7796 2.6383 2.3351 1.8638 1.3848 1.3848 1.3734 1.0518
1.0518 1.0112 0.6449 0.6449 0.8326 0.8326 0.7547 0.6504 0.6504 0.0339
0.5684 0.4865 0.3992 0.3992 0.1671 0.1712 0.1774 0.1834 0.3529 0.3529
0.3433 0.3336 0.3092 0.2927 0.2347 0.2824 0.2697 0.2697 0.2430 0.2479
0.2479 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.43409483
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403727.68208610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66320157
PAW double counting = 61291.18901020 -59669.53842291
entropy T*S EENTRO = -0.00155745
eigenvalues EBANDS = -2518.05618335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30981320 eV
energy without entropy = -416.30825575 energy(sigma->0) = -416.30929405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2666
total energy-change (2. order) : 0.3472982E-05 (-0.1634784E-07)
number of electron 674.0000010 magnetization -0.0070803
augmentation part 200.1885473 magnetization -0.0033006
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.132199 electrons x Angstroem
Tr[quadrupol] -14391.242467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction -9.814702 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.83710150
Ewald energy TEWEN = 353807.73149672
-Hartree energ DENC = -403727.68057842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66320185
PAW double counting = 61291.21303055 -59669.56213271
entropy T*S EENTRO = -0.00155808
eigenvalues EBANDS = -2518.46100445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30980973 eV
energy without entropy = -416.30825165 energy(sigma->0) = -416.30929037
--------------------------------------------------------------------------------------------------------
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 -73.8351 2 -73.8275 3 -73.8281 4 -73.8385 5 -73.8360
6 -73.8387 7 -73.8320 8 -73.8394 9 -73.8452 10 -73.8258
11 -73.8371 12 -73.8244 13 -73.8412 14 -73.8345 15 -73.8395
16 -73.8296 17 -74.3483 18 -74.3619 19 -74.3459 20 -74.3495
21 -74.3476 22 -74.3607 23 -74.3442 24 -74.3657 25 -74.3505
26 -74.3494 27 -74.3524 28 -74.3485 29 -74.3603 30 -74.3566
31 -74.3566 32 -74.3594 33 -74.3748 34 -74.3492 35 -74.3745
36 -74.3546 37 -74.3477 38 -74.3394 39 -74.3511 40 -74.3516
41 -74.3507 42 -74.3488 43 -74.3521 44 -74.3489 45 -74.3349
46 -74.3504 47 -74.3759 48 -74.3422 49 -73.8502 50 -73.8223
51 -73.8647 52 -73.8337 53 -73.8959 54 -73.8056 55 -73.8447
56 -73.8367 57 -73.8358 58 -73.8327 59 -73.8344 60 -73.8310
61 -73.8453 62 -73.8717 63 -73.8186 64 -73.8420 65 -39.4578
66 -39.8878 67 -39.6783 68 -40.1231 69 -76.5222 70 -76.3361
71 -76.5698 72 -76.3759 73 -95.1931
E-fermi : -0.1835 XC(G=0): -5.1208 alpha+bet : -5.3984
Fermi energy: -0.1835039901
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5501 1.00000
2 -21.1585 1.00000
3 -20.8513 1.00000
4 -19.9111 1.00000
5 -11.8289 1.00000
6 -9.7980 1.00000
7 -9.7214 1.00000
8 -8.6734 1.00000
9 -8.4201 1.00000
10 -7.9491 1.00000
11 -7.9453 1.00000
12 -7.9441 1.00000
13 -7.9430 1.00000
14 -7.9409 1.00000
15 -7.9365 1.00000
16 -7.3212 1.00000
17 -7.2623 1.00000
18 -7.1178 1.00000
19 -7.0160 1.00000
20 -7.0138 1.00000
21 -7.0108 1.00000
22 -6.8745 1.00000
23 -6.8713 1.00000
24 -6.8709 1.00000
25 -6.8668 1.00000
26 -6.8604 1.00000
27 -6.8537 1.00000
28 -6.8505 1.00000
29 -6.8499 1.00000
30 -6.8476 1.00000
31 -6.6323 1.00000
32 -6.5246 1.00000
33 -6.4106 1.00000
34 -6.4085 1.00000
35 -6.4083 1.00000
36 -6.1336 1.00000
37 -6.1112 1.00000
38 -6.1088 1.00000
39 -6.1055 1.00000
40 -6.1036 1.00000
41 -6.1014 1.00000
42 -6.1007 1.00000
43 -6.0979 1.00000
44 -6.0970 1.00000
45 -6.0955 1.00000
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47 -6.0909 1.00000
48 -6.0899 1.00000
49 -6.0869 1.00000
50 -6.0855 1.00000
51 -6.0061 1.00000
52 -6.0002 1.00000
53 -5.9987 1.00000
54 -5.9454 1.00000
55 -5.9424 1.00000
56 -5.9396 1.00000
57 -5.9375 1.00000
58 -5.9360 1.00000
59 -5.9333 1.00000
60 -5.7894 1.00000
61 -5.7488 1.00000
62 -5.7450 1.00000
63 -5.7416 1.00000
64 -5.7384 1.00000
65 -5.7344 1.00000
66 -5.6251 1.00000
67 -5.6216 1.00000
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69 -5.6164 1.00000
70 -5.6137 1.00000
71 -5.6122 1.00000
72 -5.3680 1.00000
73 -5.2725 1.00000
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75 -5.2683 1.00000
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78 -5.2481 1.00000
79 -5.1779 1.00000
80 -5.1731 1.00000
81 -5.1499 1.00000
82 -5.1267 1.00000
83 -5.1190 1.00000
84 -5.1074 1.00000
85 -5.1045 1.00000
86 -5.1031 1.00000
87 -5.0915 1.00000
88 -5.0694 1.00000
89 -5.0668 1.00000
90 -5.0641 1.00000
91 -5.0630 1.00000
92 -5.0620 1.00000
93 -5.0462 1.00000
94 -4.8483 1.00000
95 -4.6684 1.00000
96 -4.6669 1.00000
97 -4.6570 1.00000
98 -4.6517 1.00000
99 -4.6500 1.00000
100 -4.6447 1.00000
101 -4.6077 1.00000
102 -4.6038 1.00000
103 -4.6015 1.00000
104 -4.5978 1.00000
105 -4.5956 1.00000
106 -4.5938 1.00000
107 -4.5921 1.00000
108 -4.5916 1.00000
109 -4.5896 1.00000
110 -4.5891 1.00000
111 -4.5830 1.00000
112 -4.5660 1.00000
113 -4.4728 1.00000
114 -4.4657 1.00000
115 -4.4623 1.00000
116 -4.4607 1.00000
117 -4.4576 1.00000
118 -4.4569 1.00000
119 -4.2099 1.00000
120 -4.1974 1.00000
121 -4.1764 1.00000
122 -4.1758 1.00000
123 -4.1710 1.00000
124 -4.1628 1.00000
125 -4.1598 1.00000
126 -4.1563 1.00000
127 -4.1529 1.00000
128 -4.0890 1.00000
129 -4.0866 1.00000
130 -4.0810 1.00000
131 -4.0444 1.00000
132 -4.0293 1.00000
133 -4.0215 1.00000
134 -4.0157 1.00000
135 -4.0131 1.00000
136 -4.0047 1.00000
137 -4.0039 1.00000
138 -3.9652 1.00000
139 -3.8726 1.00000
140 -3.8677 1.00000
141 -3.8671 1.00000
142 -3.8630 1.00000
143 -3.8582 1.00000
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146 -3.8488 1.00000
147 -3.8260 1.00000
148 -3.7382 1.00000
149 -3.7362 1.00000
150 -3.6438 1.00000
151 -3.6391 1.00000
152 -3.6347 1.00000
153 -3.6319 1.00000
154 -3.6282 1.00000
155 -3.6232 1.00000
156 -3.5465 1.00000
157 -3.5453 1.00000
158 -3.5356 1.00000
159 -3.5160 1.00000
160 -3.3861 1.00000
161 -3.3821 1.00000
162 -3.3780 1.00000
163 -3.3767 1.00000
164 -3.3717 1.00000
165 -3.3716 1.00000
166 -3.2951 1.00000
167 -3.2760 1.00000
168 -3.2759 1.00000
169 -3.2680 1.00000
170 -3.2652 1.00000
171 -3.2606 1.00000
172 -3.2553 1.00000
173 -3.2391 1.00000
174 -3.2265 1.00000
175 -3.2068 1.00000
176 -3.2027 1.00000
177 -3.1919 1.00000
178 -3.1905 1.00000
179 -3.1892 1.00000
180 -3.1852 1.00000
181 -3.1825 1.00000
182 -3.1804 1.00000
183 -3.1790 1.00000
184 -3.1766 1.00000
185 -3.1743 1.00000
186 -3.1715 1.00000
187 -3.1713 1.00000
188 -3.1674 1.00000
189 -3.1633 1.00000
190 -3.1622 1.00000
191 -3.1570 1.00000
192 -3.1555 1.00000
193 -3.1524 1.00000
194 -3.1311 1.00000
195 -3.0586 1.00000
196 -3.0499 1.00000
197 -3.0430 1.00000
198 -3.0370 1.00000
199 -3.0348 1.00000
200 -3.0220 1.00000
201 -3.0038 1.00000
202 -2.9845 1.00000
203 -2.9828 1.00000
204 -2.9720 1.00000
205 -2.9669 1.00000
206 -2.9627 1.00000
207 -2.9181 1.00000
208 -2.8974 1.00000
209 -2.8840 1.00000
210 -2.8825 1.00000
211 -2.8749 1.00000
212 -2.8605 1.00000
213 -2.8550 1.00000
214 -2.8525 1.00000
215 -2.8416 1.00000
216 -2.6868 1.00000
217 -2.6048 1.00000
218 -2.5512 1.00000
219 -2.4811 1.00000
220 -2.4789 1.00000
221 -2.4723 1.00000
222 -2.4702 1.00000
223 -2.4668 1.00000
224 -2.4652 1.00000
225 -2.4156 1.00000
226 -2.4124 1.00000
227 -2.4073 1.00000
228 -2.4070 1.00000
229 -2.4045 1.00000
230 -2.3925 1.00000
231 -2.3551 1.00000
232 -2.3480 1.00000
233 -2.3441 1.00000
234 -2.2926 1.00000
235 -2.2767 1.00000
236 -2.2595 1.00000
237 -2.2080 1.00000
238 -2.2033 1.00000
239 -2.2020 1.00000
240 -2.1975 1.00000
241 -2.1971 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
------------------------ 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) -37.71783
E6 (eV) : -19.9424
E8 (eV) : -17.7754
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389281.31502388703.81609************ -361.63807 -192.11243 -37.30453
Hartree399559.25500399105.86015************ -263.78124 -167.10253 12.25455
E(xc) -2990.90415 -2991.17126 -3009.46913 -0.41628 -0.29388 -0.21003
Local ************************806955.47001 610.82769 355.53517 17.66453
n-local 308.48598 303.90240 241.06775 1.82836 3.16809 0.42677
augment 3336.00879 3337.67670 3449.95680 0.07069 -0.99883 -0.35359
Kinetic 9862.64718 9870.95391 10149.93659 12.43030 1.76652 7.91869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69190 -39.62334 -26.75050 0.02318 0.01724 -0.01774
-------------------------------------------------------------------------------------
Total -67.15131 -65.22726 -1.23595 -0.65537 -0.02065 0.37866
in kB -34.78821 -33.79144 -0.64029 -0.33952 -0.01070 0.19617
external pressure = -23.07 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
-----------------------------------------------------------------------------------------------
-.778E+00 -.113E+00 0.287E+04 0.765E+00 0.139E+00 -.287E+04 0.174E-01 -.272E-01 -.103E+01 -.231E-02 0.209E-03 0.816E-02
0.281E+00 -.795E+00 0.287E+04 -.270E+00 0.785E+00 -.287E+04 -.899E-02 0.893E-02 -.101E+01 -.468E-03 -.313E-03 0.848E-02
-.127E+00 -.933E+00 0.288E+04 0.148E+00 0.944E+00 -.287E+04 -.231E-01 -.126E-01 -.103E+01 0.279E-02 0.125E-02 0.769E-02
0.112E+01 -.202E+01 0.287E+04 -.111E+01 0.202E+01 -.287E+04 -.674E-02 0.415E-03 -.103E+01 0.215E-02 0.193E-02 0.812E-02
0.954E+00 0.162E+01 0.287E+04 -.960E+00 -.159E+01 -.287E+04 0.110E-01 -.262E-01 -.104E+01 -.280E-02 -.168E-02 0.806E-02
0.538E+00 0.137E+01 0.287E+04 -.528E+00 -.135E+01 -.287E+04 -.877E-02 -.208E-01 -.108E+01 0.473E-03 0.835E-03 0.914E-02
-.939E+00 0.233E+01 0.287E+04 0.944E+00 -.230E+01 -.287E+04 -.432E-02 -.334E-01 -.105E+01 0.128E-02 -.138E-03 0.875E-02
0.170E+01 0.918E+00 0.287E+04 -.169E+01 -.908E+00 -.287E+04 -.127E-01 -.691E-02 -.105E+01 -.106E-02 -.205E-02 0.841E-02
-.273E-01 -.211E+01 0.287E+04 0.297E-01 0.211E+01 -.287E+04 -.104E-02 -.271E-02 -.102E+01 0.678E-03 0.288E-02 0.723E-02
0.161E+00 -.150E+01 0.288E+04 -.183E+00 0.152E+01 -.287E+04 0.281E-01 -.157E-01 -.102E+01 -.254E-02 0.394E-03 0.604E-02
-.144E+01 -.810E+00 0.287E+04 0.143E+01 0.802E+00 -.287E+04 0.200E-01 0.680E-02 -.100E+01 -.236E-02 0.684E-03 0.764E-02
0.623E+00 -.208E+01 0.288E+04 -.618E+00 0.209E+01 -.288E+04 -.479E-02 -.141E-01 -.102E+01 0.206E-02 0.129E-02 0.575E-02
-.162E+01 0.162E+01 0.287E+04 0.162E+01 -.162E+01 -.287E+04 0.431E-02 -.161E-02 -.107E+01 0.123E-02 0.503E-03 0.840E-02
-.854E+00 0.160E+01 0.288E+04 0.865E+00 -.158E+01 -.288E+04 -.122E-01 -.253E-01 -.104E+01 0.248E-02 -.946E-03 0.708E-02
-.619E+00 0.130E+01 0.287E+04 0.620E+00 -.131E+01 -.287E+04 0.147E-02 0.837E-02 -.993E+00 -.642E-03 -.240E-02 0.783E-02
0.970E+00 0.843E+00 0.288E+04 -.976E+00 -.822E+00 -.288E+04 0.716E-02 -.201E-01 -.103E+01 -.958E-03 -.243E-02 0.628E-02
0.420E+00 -.205E+01 0.106E+04 -.420E+00 0.206E+01 -.106E+04 0.614E-02 -.124E-01 -.374E+00 -.416E-02 0.736E-03 0.323E-01
-.200E+01 0.303E+00 0.107E+04 0.201E+01 -.280E+00 -.107E+04 -.621E-02 -.225E-01 -.419E+00 -.199E-02 -.170E-02 0.328E-01
-.258E+01 -.271E+01 0.107E+04 0.258E+01 0.274E+01 -.107E+04 -.367E-02 -.336E-01 -.370E+00 0.442E-03 0.695E-03 0.316E-01
0.408E+01 0.613E+00 0.107E+04 -.406E+01 -.575E+00 -.107E+04 -.148E-01 -.357E-01 -.338E+00 -.382E-02 -.268E-02 0.327E-01
-.159E+00 0.167E+01 0.106E+04 0.160E+00 -.167E+01 -.106E+04 0.204E-02 0.608E-02 -.391E+00 -.168E-02 -.673E-03 0.323E-01
0.322E+01 0.425E+01 0.107E+04 -.317E+01 -.424E+01 -.107E+04 -.493E-01 -.282E-02 -.406E+00 -.143E-02 -.378E-02 0.329E-01
0.532E+00 -.137E+01 0.107E+04 -.513E+00 0.140E+01 -.107E+04 -.205E-01 -.242E-01 -.351E+00 0.613E-04 0.496E-03 0.323E-01
0.144E+01 0.245E+01 0.106E+04 -.138E+01 -.244E+01 -.106E+04 -.684E-01 -.608E-02 -.442E+00 -.241E-02 -.174E-02 0.337E-01
-.381E+01 0.180E+00 0.108E+04 0.378E+01 -.135E+00 -.108E+04 0.257E-01 -.439E-01 -.395E+00 0.391E-02 -.871E-03 0.325E-01
-.603E+00 -.598E+01 0.107E+04 0.605E+00 0.597E+01 -.107E+04 -.352E-02 0.334E-02 -.355E+00 0.370E-02 0.278E-02 0.320E-01
0.164E+01 0.546E+00 0.108E+04 -.165E+01 -.545E+00 -.108E+04 0.556E-02 -.105E-03 -.320E+00 0.189E-02 -.194E-02 0.325E-01
0.267E+01 -.533E+01 0.107E+04 -.267E+01 0.532E+01 -.107E+04 0.518E-02 0.758E-02 -.358E+00 0.214E-04 0.288E-02 0.325E-01
-.317E+01 0.392E+01 0.106E+04 0.316E+01 -.392E+01 -.106E+04 0.126E-01 -.156E-02 -.408E+00 0.190E-02 0.308E-03 0.341E-01
-.331E+00 0.777E+00 0.106E+04 0.316E+00 -.800E+00 -.106E+04 0.172E-01 0.200E-01 -.426E+00 0.355E-04 0.311E-02 0.334E-01
-.104E+01 0.557E+01 0.107E+04 0.996E+00 -.557E+01 -.107E+04 0.445E-01 0.632E-02 -.410E+00 0.193E-02 -.180E-02 0.334E-01
0.715E-01 -.265E+01 0.105E+04 -.701E-01 0.255E+01 -.105E+04 -.400E-02 0.922E-01 -.507E+00 0.159E-02 0.422E-02 0.337E-01
0.100E+02 0.174E+02 -.742E+03 -.997E+01 -.174E+02 0.741E+03 -.285E-01 0.945E-02 0.315E+00 0.845E-03 -.298E-02 0.363E-01
0.154E+02 -.558E+01 -.735E+03 -.154E+02 0.559E+01 0.735E+03 0.128E-01 -.229E-02 0.367E+00 -.762E-03 -.992E-03 0.374E-01
0.102E+02 0.962E+01 -.767E+03 -.103E+02 -.961E+01 0.766E+03 0.346E-01 -.902E-02 0.377E+00 -.312E-02 -.328E-02 0.362E-01
0.234E+01 -.362E+01 -.765E+03 -.236E+01 0.360E+01 0.764E+03 0.262E-01 0.272E-01 0.415E+00 -.342E-02 -.194E-02 0.358E-01
0.264E+01 0.146E+02 -.778E+03 -.262E+01 -.146E+02 0.778E+03 -.218E-01 0.137E-01 0.373E+00 0.768E-03 0.751E-03 0.356E-01
-.381E+01 -.546E+01 -.781E+03 0.380E+01 0.545E+01 0.780E+03 0.258E-02 0.744E-02 0.402E+00 -.131E-02 0.592E-03 0.344E-01
0.329E+01 0.642E+01 -.781E+03 -.329E+01 -.645E+01 0.781E+03 0.101E-02 0.276E-01 0.385E+00 -.118E-02 -.592E-03 0.348E-01
0.673E+01 -.594E+01 -.774E+03 -.671E+01 0.600E+01 0.774E+03 -.153E-01 -.615E-01 0.393E+00 -.106E-02 0.310E-02 0.367E-01
-.161E+02 -.803E+01 -.745E+03 0.161E+02 0.802E+01 0.745E+03 -.971E-02 0.199E-01 0.426E+00 0.148E-02 -.164E-02 0.342E-01
-.926E+01 0.145E+02 -.741E+03 0.935E+01 -.145E+02 0.740E+03 -.863E-01 0.881E-02 0.427E+00 0.313E-02 -.203E-02 0.355E-01
-.221E+01 -.970E+01 -.720E+03 0.220E+01 0.973E+01 0.720E+03 0.137E-01 -.204E-01 0.296E+00 0.270E-02 -.672E-03 0.358E-01
-.103E+02 0.591E+01 -.771E+03 0.102E+02 -.598E+01 0.771E+03 0.197E-02 0.704E-01 0.408E+00 -.860E-03 -.217E-02 0.351E-01
-.632E+01 -.158E+02 -.756E+03 0.632E+01 0.159E+02 0.755E+03 0.238E-02 -.795E-01 0.460E+00 0.107E-02 0.228E-02 0.343E-01
-.175E+01 -.141E+01 -.786E+03 0.173E+01 0.141E+01 0.786E+03 0.209E-01 -.932E-03 0.379E+00 -.122E-02 0.183E-02 0.352E-01
0.376E+01 -.195E+02 -.775E+03 -.376E+01 0.194E+02 0.774E+03 0.132E-04 0.962E-01 0.213E+00 0.130E-02 0.460E-02 0.364E-01
-.407E+01 0.672E+01 -.783E+03 0.408E+01 -.671E+01 0.783E+03 -.153E-01 -.596E-02 0.376E+00 0.164E-02 0.315E-02 0.360E-01
0.140E+02 0.585E+02 -.242E+04 -.140E+02 -.590E+02 0.242E+04 0.226E-02 0.532E+00 0.158E+01 0.134E-02 -.247E-02 0.120E-01
0.282E+02 0.605E+02 -.260E+04 -.282E+02 -.607E+02 0.260E+04 -.273E-01 0.156E+00 0.978E+00 0.210E-03 -.779E-03 0.117E-01
0.704E+02 0.549E+02 -.251E+04 -.709E+02 -.557E+02 0.250E+04 0.441E+00 0.814E+00 0.215E+01 -.117E-02 -.220E-02 0.131E-01
-.122E+02 0.684E+02 -.258E+04 0.122E+02 -.685E+02 0.258E+04 -.290E-01 0.435E-01 0.907E+00 0.190E-02 -.185E-03 0.107E-01
0.235E+02 -.838E+02 -.246E+04 -.232E+02 0.846E+02 0.246E+04 -.332E+00 -.806E+00 0.230E+01 -.701E-04 0.139E-02 0.132E-01
0.109E+02 -.238E+02 -.262E+04 -.110E+02 0.239E+02 0.262E+04 0.608E-01 -.798E-01 0.886E+00 0.471E-03 0.333E-02 0.121E-01
0.517E+02 -.267E+02 -.257E+04 -.520E+02 0.269E+02 0.257E+04 0.385E+00 -.228E+00 0.118E+01 -.128E-02 0.332E-03 0.138E-01
0.872E+01 0.865E+01 -.264E+04 -.874E+01 -.861E+01 0.264E+04 0.206E-01 -.446E-01 0.971E+00 0.129E-03 0.140E-02 0.122E-01
0.125E+02 0.174E+02 -.264E+04 -.125E+02 -.175E+02 0.264E+04 0.391E-01 0.108E+00 0.973E+00 -.187E-02 -.317E-03 0.112E-01
-.258E+01 0.125E+02 -.262E+04 0.248E+01 -.125E+02 0.262E+04 0.968E-01 0.125E-01 0.984E+00 -.181E-02 -.240E-02 0.114E-01
-.290E+02 0.196E+02 -.263E+04 0.289E+02 -.196E+02 0.263E+04 0.259E-01 0.197E-01 0.953E+00 -.244E-03 0.370E-03 0.101E-01
-.817E+02 0.240E+02 -.252E+04 0.818E+02 -.241E+02 0.252E+04 -.129E+00 0.946E-01 0.684E+00 0.163E-02 -.263E-02 0.104E-01
-.127E+02 -.234E+02 -.263E+04 0.127E+02 0.235E+02 0.263E+04 -.315E-01 -.489E-01 0.948E+00 -.672E-05 0.127E-02 0.117E-01
-.441E+02 -.866E+02 -.247E+04 0.445E+02 0.866E+02 0.247E+04 -.424E+00 -.294E-01 0.184E+00 0.143E-02 0.240E-03 0.124E-01
-.662E+01 -.526E+02 -.262E+04 0.669E+01 0.528E+02 0.262E+04 -.599E-01 -.128E+00 0.942E+00 -.595E-03 0.325E-02 0.115E-01
-.374E+02 -.296E+02 -.261E+04 0.375E+02 0.296E+02 0.261E+04 -.310E-01 -.263E-01 0.911E+00 -.281E-04 -.683E-03 0.118E-01
-.198E+02 0.267E+02 -.226E+03 0.193E+02 -.263E+02 0.221E+03 0.792E+00 -.148E+01 0.470E+01 0.123E-03 -.120E-03 -.115E-02
-.592E+02 -.487E+02 -.259E+03 0.639E+02 0.524E+02 0.254E+03 -.422E+01 -.303E+01 0.477E+01 0.164E-03 0.514E-04 -.935E-03
-.309E+02 0.311E+02 -.319E+03 0.377E+02 -.346E+02 0.322E+03 -.672E+01 0.354E+01 -.305E+01 -.208E-03 0.372E-04 -.992E-03
0.235E+02 -.905E+02 -.335E+03 -.242E+02 0.983E+02 0.338E+03 0.564E+00 -.769E+01 -.309E+01 -.132E-03 0.943E-04 -.888E-03
-.238E+02 -.127E+03 -.168E+04 -.265E+01 0.120E+03 0.168E+04 0.255E+02 0.711E+01 -.274E+01 0.420E-03 0.180E-03 -.625E-02
0.165E+03 -.672E+01 -.182E+04 -.195E+03 -.145E+02 0.179E+04 0.298E+02 0.213E+02 0.252E+02 -.786E-03 0.341E-03 -.565E-02
-.198E+03 0.279E+03 -.166E+04 0.219E+03 -.318E+03 0.167E+04 -.211E+02 0.383E+02 -.751E+01 0.838E-03 -.785E-03 -.592E-02
0.258E+03 0.336E+02 -.166E+04 -.306E+03 -.399E+02 0.167E+04 0.485E+02 0.623E+01 -.108E+02 -.547E-03 0.121E-03 -.572E-02
-.180E+03 -.153E+03 -.174E+04 0.183E+03 0.162E+03 0.175E+04 -.309E+01 -.889E+01 -.130E+02 0.423E-03 0.291E-03 -.551E-02
-----------------------------------------------------------------------------------------------
-.699E+02 -.556E+02 0.332E+01 -.568E-13 0.313E-12 0.114E-11 0.699E+02 0.556E+02 -.469E+01 0.310E-03 0.209E-03 0.137E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00211 6.36542 0.01813 0.001798 -0.000930 -0.008419
9.61886 8.76637 0.01596 0.002209 -0.001743 -0.004931
8.23243 6.36659 0.01684 0.001516 -0.000507 -0.009215
6.84465 8.76662 0.02526 0.000930 -0.001675 -0.006264
12.38748 3.96438 0.01958 0.001992 -0.000408 -0.006608
11.00385 1.56234 0.03027 0.001433 -0.000228 -0.004096
9.61792 3.96418 0.02020 0.001415 -0.000275 -0.009031
2.68878 1.56537 0.01947 0.001079 0.001172 -0.008976
15.16066 8.76612 0.03098 0.002059 -0.001051 -0.004577
13.77260 6.36713 0.01597 0.002979 -0.000810 -0.005134
12.38771 8.76580 0.02331 0.002249 -0.000823 -0.004830
5.45948 6.36630 0.01468 0.002150 0.000293 -0.007730
8.23122 1.56259 0.02562 0.001838 -0.000578 -0.006403
6.84683 3.96367 0.01815 0.001336 -0.000315 -0.012601
5.45998 1.56281 0.02338 0.001151 -0.000766 -0.009760
4.07346 3.96407 0.01338 0.000709 -0.000971 -0.011565
12.38803 7.16078 2.31582 0.001824 -0.000570 -0.007591
11.00325 4.75746 2.31469 0.000277 -0.000769 -0.011581
9.61829 7.16399 2.31149 -0.001336 -0.002970 -0.004169
13.77448 4.76009 2.30625 -0.000425 -0.000446 -0.007814
11.00338 9.56117 2.32203 0.001231 0.000802 -0.007544
4.07612 2.36111 2.31549 -0.002489 -0.000526 -0.011704
8.23381 9.56581 2.31256 -0.001393 -0.000956 -0.009817
12.39230 2.35780 2.32053 -0.006499 0.002996 -0.003962
8.23100 4.76028 2.30969 -0.001676 -0.000179 -0.008157
6.84356 7.16068 2.31285 0.001806 -0.000434 -0.003534
5.45808 4.75933 2.30403 -0.001768 -0.000635 -0.015354
15.16063 7.15889 2.31634 0.000760 0.000454 -0.003644
9.61866 2.35622 2.32059 -0.000455 0.002373 -0.008078
13.77377 9.56040 2.32550 0.001721 -0.000141 -0.006353
6.84542 2.35878 2.31826 0.001469 0.000761 -0.010985
16.54711 9.55456 2.33371 -0.001019 -0.000674 -0.005941
5.45954 3.15136 4.56635 -0.000222 -0.000582 -0.012939
4.06863 5.55286 4.55349 -0.000252 -0.000391 -0.002159
2.68241 3.15209 4.57028 -0.007351 -0.001237 -0.013670
12.38366 5.55090 4.56559 -0.001650 0.001475 -0.008373
6.84647 0.75616 4.58386 -0.001565 0.000355 -0.010206
11.00231 7.95652 4.57740 -0.001619 -0.002080 -0.009266
4.07236 0.75769 4.57857 -0.002704 -0.003981 -0.011580
13.77344 7.96131 4.57569 -0.000686 -0.000868 -0.005745
9.62027 5.55286 4.56272 -0.014646 0.006710 0.011027
8.23886 3.15140 4.56773 -0.000482 0.002442 -0.011208
6.84347 5.55514 4.55503 0.004198 0.007336 0.008847
11.00340 3.14767 4.57713 -0.006802 0.005111 -0.002658
8.23092 7.96938 4.55997 0.000366 -0.023369 0.020821
1.29920 0.75419 4.58318 -0.000746 -0.002627 -0.010521
5.45884 7.94883 4.59086 -0.000304 -0.001400 -0.003680
9.61797 0.75229 4.58830 0.001390 -0.001343 -0.008046
6.84558 3.93532 6.83428 -0.010702 0.002157 -0.024287
5.45609 1.54316 6.88050 0.000075 -0.001454 -0.011478
4.05305 3.93541 6.83525 -0.003927 -0.008777 -0.019881
8.23065 1.54792 6.88584 -0.000270 -0.002954 -0.026077
5.45216 6.34483 6.85337 0.005075 -0.001294 -0.007208
15.15284 8.75365 6.88923 -0.001054 -0.002814 -0.006176
13.75184 6.35773 6.84017 0.000196 -0.003490 -0.004137
12.38337 8.75522 6.88281 -0.001136 -0.001945 -0.007959
2.67938 1.54395 6.88007 -0.001647 -0.000978 -0.013293
12.37766 3.94910 6.87321 -0.000439 -0.000017 -0.007466
10.99787 1.54913 6.88699 -0.005765 0.001750 -0.008616
9.61998 3.94772 6.87364 0.020169 -0.001003 -0.072893
9.61555 8.75605 6.87553 -0.010142 -0.014453 -0.011620
8.24387 6.36580 6.82926 -0.009307 0.028977 -0.033068
6.84578 8.75501 6.88065 0.004124 -0.015674 -0.011113
11.00025 6.35289 6.87355 -0.012893 -0.004474 -0.001942
8.27228 3.72147 9.72426 0.334063 -1.089705 -0.058670
8.29106 5.45175 8.82602 0.500353 0.589623 0.225473
5.54447 4.89688 9.60267 0.085118 0.076105 0.018344
4.68959 6.19543 9.59982 -0.079897 0.067500 0.126080
7.68430 5.01109 9.48442 -0.962665 0.172645 0.295439
4.73259 5.29766 9.22551 -0.040533 0.074583 0.037381
8.50332 3.28823 10.67954 -0.043215 -0.199936 0.258715
6.39597 4.38665 11.57373 0.673133 -0.041234 0.094461
7.82189 4.57850 11.31025 -0.424508 0.401838 -0.414279
-----------------------------------------------------------------------------------
total drift: -0.000253 -0.000113 0.001595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0276364876 eV
energy without entropy= -454.0260784120 energy(sigma->0) = -454.02711713
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
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 7.836
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 7.196 7.835
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
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 0.372 0.215 7.215 7.802
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.215 7.203 7.793
53 0.362 0.215 7.206 7.783
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.209 7.801
61 0.376 0.216 7.201 7.793
62 0.383 0.225 7.215 7.823
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.203 7.794
65 1.073 0.807 0.386 2.266
66 1.141 0.677 0.336 2.154
67 1.158 0.642 0.350 2.151
68 1.179 0.629 0.353 2.162
69 0.152 0.631 0.000 0.782
70 0.147 0.639 0.000 0.787
71 0.152 0.630 0.000 0.782
72 0.154 0.623 0.000 0.778
73 0.529 0.671 0.090 1.290
--------------------------------------------------
tot 29.37 21.56 462.37 513.31
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 -0.01 -0.01
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): 5542.685
User time (sec): 4337.281
System time (sec): 1205.405
Elapsed time (sec): 5546.584
Maximum memory used (kb): 212140.
Average memory used (kb): N/A
Minor page faults: 162567
Major page faults: 0
Voluntary context switches: 2955