iterations/neb0_image02_iter58_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.23 03:16:11
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 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 15 2.77 11 2.77 3 2.77 1 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 2 2.77 3 2.77 8 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 10 2.77 16 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.82
9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80
27 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 2.78 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 28 2.77 18 2.77 38 2.77 30 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 44 2.77 24 2.77 29 2.77
19 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 18 2.77 28 2.77 22 2.77 17 2.77 27 2.77
35 2.79 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 22 2.77 37 2.77 31 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.77 24 2.77 21 2.77 20 2.77
23 2.77 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.079- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 26 2.78 39 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.76 46 2.77 22 2.77 35 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.80
25 0.495 0.496 0.079- 43 2.74 41 2.77 42 2.77 31 2.77 29 2.77 18 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 27 2.77 28 2.77 19 2.78 25 2.78
23 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 25 2.77 20 2.77 26 2.77 28 2.78
16 2.79 33 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 40 2.77 30 2.77 26 2.77 27 2.78
32 2.78 9 2.79 10 2.79 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 25 2.77 30 2.77 31 2.77 18 2.77 48 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 29 2.77 17 2.77 37 2.77 28 2.77 48 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 37 2.77
33 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 30 2.78 24 2.78 23 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.72 22 2.77 37 2.77 35 2.77 34 2.77 42 2.77 43 2.78 31 2.78
39 2.78 27 2.79 51 2.81 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78
43 2.79 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 22 2.76 44 2.76 34 2.77 39 2.77 46 2.77 36 2.77 24 2.77 33 2.77
51 2.78 20 2.79 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 34 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 39 2.77 40 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.77
48 2.78 52 2.79 56 2.80 50 2.81
38 0.578 0.829 0.158- 37 2.77 41 2.77 21 2.77 17 2.77 40 2.77 45 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.81 56 2.81
39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.77 37 2.77 46 2.77 38 2.77 21 2.77 33 2.78
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 37 2.77 17 2.77 48 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 60 2.78
42 2.78 44 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 37 2.77 33 2.77 44 2.78 49 2.78
41 2.78 43 2.79 60 2.79 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.78 53 2.78 45 2.78 47 2.78
34 2.79 42 2.79 49 2.79 62 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 60 2.76 48 2.76 35 2.76 29 2.77 36 2.77 18 2.77
42 2.78 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.77 35 2.77 39 2.77 24 2.77 48 2.77 32 2.78
23 2.78 63 2.79 57 2.80 59 2.80
47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.77 28 2.77 26 2.77 45 2.77 40 2.77
43 2.78 34 2.79 63 2.82 54 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77
37 2.78 52 2.79 54 2.80 59 2.81
49 0.411 0.412 0.234- 33 2.72 66 2.74 42 2.78 50 2.79 52 2.79 43 2.79 51 2.79 53 2.80
60 2.82 62 2.84
50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81
33 2.81
51 0.158 0.414 0.237- 58 2.75 55 2.76 57 2.77 35 2.78 49 2.79 53 2.81 50 2.81 33 2.81
34 2.82
52 0.662 0.162 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.79 48 2.79 37 2.79 60 2.80
42 2.82
53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 55 2.79 49 2.80
62 2.80 51 2.81
54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.664 0.236- 64 2.75 56 2.75 51 2.76 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.81
56 0.662 0.913 0.237- 55 2.75 50 2.76 64 2.76 61 2.76 52 2.76 54 2.77 37 2.80 38 2.81
40 2.81
57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.77 59 2.77 58 2.77 51 2.77 46 2.80 35 2.81
39 2.81
58 0.912 0.412 0.237- 60 2.73 51 2.75 64 2.77 59 2.77 57 2.77 55 2.78 35 2.80 36 2.81
44 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.80 48 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.73 59 2.76 44 2.76 64 2.76 41 2.78 42 2.79 52 2.80 49 2.82
62 2.82
61 0.412 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.81
45 2.83
62 0.412 0.668 0.234- 66 2.36 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80
60 2.82 49 2.84
63 0.161 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.79 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.76 60 2.76 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.541 0.400 0.319- 69 0.97 66 1.54
66 0.447 0.554 0.306- 69 1.00 65 1.54 62 2.36 49 2.74
67 0.253 0.496 0.324- 70 0.98 68 1.54
68 0.106 0.624 0.322- 70 0.98 67 1.54 53 2.73
69 0.445 0.467 0.311- 65 0.97 66 1.00
70 0.155 0.522 0.324- 67 0.98 68 0.98
71 0.590 0.403 0.387-
72 0.333 0.531 0.404-
73 0.466 0.405 0.406-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661095830 0.663250540 0.000641500
0.411272480 0.913172950 0.000399780
0.411341170 0.663297820 0.000590520
0.161058660 0.913336690 0.000596420
0.911240930 0.413069820 0.000737140
0.911553680 0.162934590 0.000962850
0.661423190 0.413058350 0.000679720
0.161475330 0.163320120 0.000866490
0.911050950 0.913177190 0.000696460
0.910863650 0.663209840 0.000502530
0.661195680 0.912998840 0.000614090
0.161008210 0.663275410 0.000385630
0.661421680 0.162691900 0.000818620
0.411462960 0.412864190 0.000512540
0.411236470 0.162992970 0.000977100
0.161303970 0.412856800 0.000795900
0.744730260 0.746119090 0.079720940
0.745170970 0.496003360 0.079635640
0.494987570 0.746389340 0.079576760
0.994897250 0.496082310 0.079609020
0.495044730 0.996012340 0.079824030
0.245617250 0.246692960 0.080441120
0.244978930 0.996840420 0.079493200
0.995773860 0.246335080 0.079992380
0.495291330 0.495781510 0.079317030
0.244673960 0.746327660 0.079129240
0.245161710 0.495885060 0.079314490
0.994602880 0.746048220 0.079350740
0.745113870 0.245888670 0.079694510
0.744545080 0.996196470 0.079911170
0.494808480 0.246222330 0.079922900
0.994753170 0.996467050 0.079847300
0.328870240 0.329859050 0.158158300
0.077961680 0.579259420 0.156661300
0.079030060 0.329302970 0.158045420
0.828365950 0.578724990 0.157365840
0.578038060 0.079184700 0.157869860
0.578288300 0.829335520 0.157634730
0.328307810 0.079670000 0.157823170
0.828016270 0.830059990 0.157306390
0.579375250 0.579052160 0.156903040
0.579810170 0.328366880 0.156910060
0.328687230 0.580224210 0.156055020
0.830423000 0.327764550 0.157200100
0.326928190 0.831884470 0.156568230
0.078500230 0.079994930 0.157817610
0.077474260 0.831053480 0.156800470
0.828593720 0.079402330 0.157753510
0.411035800 0.412492240 0.234471280
0.411720410 0.161026770 0.237284600
0.158348300 0.414097930 0.236769960
0.662416150 0.161503720 0.236655160
0.160314640 0.666082650 0.233828240
0.911245510 0.913026080 0.236994860
0.909628770 0.664068940 0.235636070
0.661557070 0.912584990 0.237067520
0.161599230 0.162294850 0.237344490
0.911548440 0.412448980 0.236987900
0.912237910 0.162030110 0.237183220
0.665401920 0.412118840 0.234943970
0.411606760 0.913798120 0.236954950
0.412318050 0.667630450 0.234032800
0.161425500 0.913894750 0.236795600
0.662149030 0.662989500 0.236942840
0.541204740 0.399881150 0.318637380
0.446654570 0.554338180 0.305508600
0.253301550 0.495748400 0.324200220
0.105753010 0.624491100 0.322243510
0.444736110 0.466694470 0.311442220
0.154657040 0.522439500 0.323686900
0.589564450 0.402503420 0.386992570
0.332841020 0.531276160 0.404388330
0.466071640 0.404918610 0.406357410
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66109583 0.66325054 0.00064150
0.41127248 0.91317295 0.00039978
0.41134117 0.66329782 0.00059052
0.16105866 0.91333669 0.00059642
0.91124093 0.41306982 0.00073714
0.91155368 0.16293459 0.00096285
0.66142319 0.41305835 0.00067972
0.16147533 0.16332012 0.00086649
0.91105095 0.91317719 0.00069646
0.91086365 0.66320984 0.00050253
0.66119568 0.91299884 0.00061409
0.16100821 0.66327541 0.00038563
0.66142168 0.16269190 0.00081862
0.41146296 0.41286419 0.00051254
0.41123647 0.16299297 0.00097710
0.16130397 0.41285680 0.00079590
0.74473026 0.74611909 0.07972094
0.74517097 0.49600336 0.07963564
0.49498757 0.74638934 0.07957676
0.99489725 0.49608231 0.07960902
0.49504473 0.99601234 0.07982403
0.24561725 0.24669296 0.08044112
0.24497893 0.99684042 0.07949320
0.99577386 0.24633508 0.07999238
0.49529133 0.49578151 0.07931703
0.24467396 0.74632766 0.07912924
0.24516171 0.49588506 0.07931449
0.99460288 0.74604822 0.07935074
0.74511387 0.24588867 0.07969451
0.74454508 0.99619647 0.07991117
0.49480848 0.24622233 0.07992290
0.99475317 0.99646705 0.07984730
0.32887024 0.32985905 0.15815830
0.07796168 0.57925942 0.15666130
0.07903006 0.32930297 0.15804542
0.82836595 0.57872499 0.15736584
0.57803806 0.07918470 0.15786986
0.57828830 0.82933552 0.15763473
0.32830781 0.07967000 0.15782317
0.82801627 0.83005999 0.15730639
0.57937525 0.57905216 0.15690304
0.57981017 0.32836688 0.15691006
0.32868723 0.58022421 0.15605502
0.83042300 0.32776455 0.15720010
0.32692819 0.83188447 0.15656823
0.07850023 0.07999493 0.15781761
0.07747426 0.83105348 0.15680047
0.82859372 0.07940233 0.15775351
0.41103580 0.41249224 0.23447128
0.41172041 0.16102677 0.23728460
0.15834830 0.41409793 0.23676996
0.66241615 0.16150372 0.23665516
0.16031464 0.66608265 0.23382824
0.91124551 0.91302608 0.23699486
0.90962877 0.66406894 0.23563607
0.66155707 0.91258499 0.23706752
0.16159923 0.16229485 0.23734449
0.91154844 0.41244898 0.23698790
0.91223791 0.16203011 0.23718322
0.66540192 0.41211884 0.23494397
0.41160676 0.91379812 0.23695495
0.41231805 0.66763045 0.23403280
0.16142550 0.91389475 0.23679560
0.66214903 0.66298950 0.23694284
0.54120474 0.39988115 0.31863738
0.44665457 0.55433818 0.30550860
0.25330155 0.49574840 0.32420022
0.10575301 0.62449110 0.32224351
0.44473611 0.46669447 0.31144222
0.15465704 0.52243950 0.32368690
0.58956445 0.40250342 0.38699257
0.33284102 0.53127616 0.40438833
0.46607164 0.40491861 0.40635741
position of ions in cartesian coordinates (Angst):
11.00619868 6.36822431 0.01863712
9.62186459 8.76786347 0.01161457
8.23745601 6.36867827 0.01715603
6.84867686 8.76943562 0.01732744
12.39266804 3.96610498 0.02141569
11.00952348 1.56442242 0.02797311
9.62290034 3.96599485 0.01974751
2.69561754 1.56812410 0.02517362
15.16288165 8.76790418 0.02023384
13.77512372 6.36783353 0.01459971
12.39177276 8.76619174 0.01784080
5.46191547 6.36846310 0.01120348
8.23498985 1.56209223 0.02378289
6.85054013 3.96413061 0.01489052
5.46288060 1.56498296 0.02838711
4.07701164 3.96405966 0.02312281
12.39282279 7.16388972 2.31608555
11.01120501 4.76239439 2.31360738
9.62544886 7.16648454 2.31189677
13.78033277 4.76315244 2.31283400
11.00985505 9.56324890 2.31908056
4.09066365 2.36863147 2.33700852
8.24199114 9.57119974 2.30946915
12.40559053 2.36519528 2.32397154
8.23958479 4.76026429 2.30435099
6.84990516 7.16589231 2.29889524
5.46699692 4.76125853 2.30427720
15.16274249 7.16320926 2.30533035
9.62407382 2.36090905 2.31531769
13.77706102 9.56501683 2.32161219
6.85081280 2.36411270 2.32195298
16.55259285 9.56761481 2.31975661
5.47470817 3.16715373 4.59488001
4.07544857 5.56178050 4.55138855
2.70167266 3.16181451 4.59160057
12.39214254 5.55664915 4.57185713
6.84760612 0.76029479 4.58650013
11.00880361 7.96289532 4.57966903
4.08156223 0.76495442 4.58514367
13.78152852 7.96985134 4.57012997
9.63342138 5.55979048 4.55841168
8.24858213 3.15282660 4.55861562
6.86056575 5.57104397 4.53377465
11.02376235 3.14704331 4.56704199
8.23612937 7.98736915 4.54868464
1.31377199 0.76807425 4.58498214
5.46585222 7.97939037 4.55543177
9.62669791 0.76238437 4.58311988
6.84374237 3.96055932 6.81195610
5.45734646 1.54610442 6.89368983
4.05112257 3.97597641 6.87873830
8.23942883 1.55068387 6.87540308
5.46978773 6.39541692 6.79327424
15.16420105 8.76645329 6.88527218
13.76619511 6.37608221 6.84579606
12.39348530 8.76221815 6.88738313
2.69130767 1.55827994 6.89542978
12.39263578 3.96014396 6.88506998
11.01209553 1.55573802 6.89074450
9.66180399 3.95697411 6.82568888
9.62903632 8.77386606 6.88411270
8.27230430 6.41027817 6.79921720
6.85583755 8.77479385 6.87948320
11.01642834 6.36571792 6.88376088
8.21700335 3.83947348 9.25718427
8.02495987 5.32249830 8.87576155
5.55648494 4.75994639 9.41879818
4.63430778 5.99607413 9.36195104
7.51784163 4.48098402 9.04814752
4.61078395 5.01622196 9.40388500
8.76769901 3.86465130 11.24306737
6.63527737 5.10106747 11.74845615
7.41193515 3.88784084 11.80566267
--------------------------------------------------------------------------------------------------------
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 4637 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8984
total energy-change (2. order) : 0.4224058E+04 (-0.2538406E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.597146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005150 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742076
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -403098.89328190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64753276
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00267609
eigenvalues EBANDS = 2467.02501695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.05789580 eV
energy without entropy = 4224.06057189 energy(sigma->0) = 4224.05878783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4328356E+04 (-0.3923591E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.597146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005150 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742076
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -403098.89328190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64753276
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00191476
eigenvalues EBANDS = -1861.33534781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.29787811 eV
energy without entropy = -104.29979287 energy(sigma->0) = -104.29851636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3228911E+03 (-0.3014944E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.597146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005150 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742076
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -403098.89328190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64753276
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01223985
eigenvalues EBANDS = -2184.23675955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.18896475 eV
energy without entropy = -427.20120460 energy(sigma->0) = -427.19304470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8495148E+01 (-0.8397742E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.597146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005150 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742076
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -403098.89328190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64753276
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01346253
eigenvalues EBANDS = -2192.73312979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.68411231 eV
energy without entropy = -435.69757485 energy(sigma->0) = -435.68859983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2890390E+00 (-0.2882502E+00)
number of electron 674.0000009 magnetization 69.8755002
augmentation part 188.3506743 magnetization 53.6002020
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.597146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99498E+01 rms(broyden)= 0.99494E+01
rms(prec ) = 0.10025E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742076
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -403098.89328190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64753276
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01354027
eigenvalues EBANDS = -2193.02224655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.97315133 eV
energy without entropy = -435.98669160 energy(sigma->0) = -435.97766476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4732340E+02 (-0.1113136E+02)
number of electron 674.0000009 magnetization 67.1442679
augmentation part 199.3055171 magnetization 50.3194988
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.805523 electrons x Angstroem
Tr[quadrupol] -14383.162466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018982 eV
added-field ion interaction 9.160756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72707E+01 rms(broyden)= 0.72701E+01
rms(prec ) = 0.77837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.79404418
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402257.05963044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04327709
PAW double counting = 52073.73829911 -50365.71846668
entropy T*S EENTRO = 0.01437220
eigenvalues EBANDS = -2911.23360943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64975435 eV
energy without entropy = -388.66412655 energy(sigma->0) = -388.65454509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.4030267E+03 (-0.4285586E+02)
number of electron 674.0000008 magnetization 65.6129946
augmentation part 181.7469038 magnetization 46.7655304
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.315597 electrons x Angstroem
Tr[quadrupol] -14390.690325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.166882 eV
added-field ion interaction -316.786513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14788E+02 rms(broyden)= 0.14788E+02
rms(prec ) = 0.19906E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
1.0636 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1035.69887624
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -403060.28843218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.94524817
PAW double counting = 56008.60760144 -54333.71663500
entropy T*S EENTRO = -0.01785744
eigenvalues EBANDS = -2142.67724516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.67648431 eV
energy without entropy = -791.65862687 energy(sigma->0) = -791.67053183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10050
total energy-change (2. order) : 0.2930491E+03 (-0.1149160E+02)
number of electron 674.0000009 magnetization 62.8012398
augmentation part 195.9517540 magnetization 50.6406213
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.490367 electrons x Angstroem
Tr[quadrupol] -14398.524821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.181436 eV
added-field ion interaction 110.054702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91380E+01 rms(broyden)= 0.91377E+01
rms(prec ) = 0.10298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
1.3974 0.3256 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1463.52553655
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402789.24776025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.89906214
PAW double counting = 57961.91520273 -56311.55377902
entropy T*S EENTRO = -0.01739247
eigenvalues EBANDS = -2523.92026113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.62743184 eV
energy without entropy = -498.61003937 energy(sigma->0) = -498.62163435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.8087967E+02 (-0.6598318E+01)
number of electron 674.0000009 magnetization 60.3656996
augmentation part 200.6873607 magnetization 48.9206724
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.189999 electrons x Angstroem
Tr[quadrupol] -14375.455055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001056 eV
added-field ion interaction -6.695821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56855E+01 rms(broyden)= 0.56853E+01
rms(prec ) = 0.75101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
1.6809 0.6436 0.3820 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.95539338
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402160.97159360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.61783112
PAW double counting = 60717.12494005 -59096.49293561
entropy T*S EENTRO = -0.01645590
eigenvalues EBANDS = -2929.73690067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74776161 eV
energy without entropy = -417.73130571 energy(sigma->0) = -417.74227631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10325
total energy-change (2. order) : 0.1896117E+02 (-0.4168666E+01)
number of electron 674.0000009 magnetization 58.6003420
augmentation part 199.7488628 magnetization 44.2091035
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.536656 electrons x Angstroem
Tr[quadrupol] -14403.645413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.188244 eV
added-field ion interaction -89.395128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44477E+01 rms(broyden)= 0.44472E+01
rms(prec ) = 0.64875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
1.8090 0.5923 0.5923 0.3513 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1264.06889872
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402862.13005811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.95037208
PAW double counting = 61159.59579166 -59531.43079122
entropy T*S EENTRO = -0.01309261
eigenvalues EBANDS = -2135.59966911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.78658896 eV
energy without entropy = -398.77349635 energy(sigma->0) = -398.78222476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) : 0.9164000E+01 (-0.2539097E+01)
number of electron 674.0000009 magnetization 56.8665926
augmentation part 199.2705442 magnetization 40.6118652
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.923764 electrons x Angstroem
Tr[quadrupol] -14417.632127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024964 eV
added-field ion interaction -43.579296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45799E+01 rms(broyden)= 0.45797E+01
rms(prec ) = 0.57430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
2.1055 0.7136 0.4393 0.4393 0.1270 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.04801041
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -403123.45256100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.36726648
PAW double counting = 61592.83596482 -59965.80213183
entropy T*S EENTRO = -0.01200839
eigenvalues EBANDS = -1913.37908914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.62258903 eV
energy without entropy = -389.61058064 energy(sigma->0) = -389.61858623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) : 0.1459945E+02 (-0.7938652E+00)
number of electron 674.0000009 magnetization 55.8475809
augmentation part 200.3550681 magnetization 39.4951433
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.203303 electrons x Angstroem
Tr[quadrupol] -14410.337797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001209 eV
added-field ion interaction -9.590985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30557E+01 rms(broyden)= 0.30550E+01
rms(prec ) = 0.39066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.0838 0.5794 0.5794 0.4137 0.4137 0.1261 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.06007636
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402935.24849009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.49508059
PAW double counting = 62313.52759100 -60695.59871136
entropy T*S EENTRO = 0.00154652
eigenvalues EBANDS = -2111.03218886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.02313622 eV
energy without entropy = -375.02468274 energy(sigma->0) = -375.02365173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.5308097E+00 (-0.3546421E+00)
number of electron 674.0000010 magnetization 55.2158906
augmentation part 200.8068000 magnetization 39.5034319
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.081644 electrons x Angstroem
Tr[quadrupol] -14404.745347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 3.120823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24406E+01 rms(broyden)= 0.24406E+01
rms(prec ) = 0.31044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5965
2.0850 0.4794 0.4794 0.5048 0.5048 0.3714 0.1264 0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.77289875
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402799.54893606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.34966354
PAW double counting = 62239.09585050 -60621.47225282
entropy T*S EENTRO = -0.00245514
eigenvalues EBANDS = -2256.45905491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.49232653 eV
energy without entropy = -374.48987139 energy(sigma->0) = -374.49150815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) : 0.1703315E+01 (-0.1317853E+00)
number of electron 674.0000009 magnetization 53.8998324
augmentation part 200.9329129 magnetization 38.0197772
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.148231 electrons x Angstroem
Tr[quadrupol] -14401.691496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000643 eV
added-field ion interaction 6.550637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16111E+01 rms(broyden)= 0.16110E+01
rms(prec ) = 0.19515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
2.1057 0.6742 0.6742 0.5239 0.4715 0.4715 0.1263 0.2425 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.20226492
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402734.93350883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.08168223
PAW double counting = 62222.29027816 -60604.60475918
entropy T*S EENTRO = -0.01327373
eigenvalues EBANDS = -2321.58365463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.78901142 eV
energy without entropy = -372.77573770 energy(sigma->0) = -372.78458685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.3053233E+01 (-0.1346873E+00)
number of electron 674.0000009 magnetization 52.1628176
augmentation part 201.0476363 magnetization 36.6171395
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.283695 electrons x Angstroem
Tr[quadrupol] -14396.110545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002355 eV
added-field ion interaction 9.151342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11689E+01 rms(broyden)= 0.11688E+01
rms(prec ) = 0.12104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
2.1005 0.8771 0.8771 0.5401 0.5401 0.1263 0.3527 0.3527 0.2525 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.80125852
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402628.57409442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.86474729
PAW double counting = 62259.06943791 -60641.70421385
entropy T*S EENTRO = -0.01038919
eigenvalues EBANDS = -2430.06094985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84224396 eV
energy without entropy = -375.83185477 energy(sigma->0) = -375.83878089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) :-0.4870832E+01 (-0.1019464E+00)
number of electron 674.0000009 magnetization 49.1312532
augmentation part 201.0977808 magnetization 33.5914583
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.440330 electrons x Angstroem
Tr[quadrupol] -14393.263109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005672 eV
added-field ion interaction 27.341804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11779E+01 rms(broyden)= 0.11779E+01
rms(prec ) = 0.13659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
2.0074 1.1236 1.1236 0.6358 0.6358 0.3991 0.3991 0.1263 0.3133 0.2567
0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.98840312
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402564.03770142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.69448303
PAW double counting = 62246.32602419 -60628.20347941
entropy T*S EENTRO = -0.00728797
eigenvalues EBANDS = -2515.24547724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.71307608 eV
energy without entropy = -380.70578811 energy(sigma->0) = -380.71064676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11493
total energy-change (2. order) :-0.6628831E+01 (-0.2223875E+00)
number of electron 674.0000009 magnetization 46.5833471
augmentation part 200.7497649 magnetization 32.0011323
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.613584 electrons x Angstroem
Tr[quadrupol] -14392.718765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011014 eV
added-field ion interaction 43.591875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10645E+01 rms(broyden)= 0.10645E+01
rms(prec ) = 0.11737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
1.7487 1.7487 0.9679 0.6722 0.6722 0.6128 0.3793 0.3793 0.1263 0.2617
0.2333 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.23313215
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402558.67804923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.86756609
PAW double counting = 62158.33361482 -60537.45565969
entropy T*S EENTRO = 0.00005573
eigenvalues EBANDS = -2542.41452692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.34190743 eV
energy without entropy = -387.34196316 energy(sigma->0) = -387.34192600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10861
total energy-change (2. order) :-0.3586194E+01 (-0.1155813E+00)
number of electron 674.0000009 magnetization 44.7441343
augmentation part 200.5576129 magnetization 30.5485475
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.748103 electrons x Angstroem
Tr[quadrupol] -14392.424682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016373 eV
added-field ion interaction 53.148754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70837E+00 rms(broyden)= 0.70834E+00
rms(prec ) = 0.74215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
1.9362 1.9362 0.8152 0.8152 0.6594 0.6594 0.3975 0.3975 0.1263 0.3284
0.2435 0.2435 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.78465225
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402560.06630661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.53285210
PAW double counting = 62124.05690660 -60501.85370025
entropy T*S EENTRO = -0.00811563
eigenvalues EBANDS = -2553.14634969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.92810161 eV
energy without entropy = -390.91998598 energy(sigma->0) = -390.92539640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.2913260E+01 (-0.4178387E-01)
number of electron 674.0000009 magnetization 42.4494905
augmentation part 200.5384740 magnetization 28.7656630
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.778954 electrons x Angstroem
Tr[quadrupol] -14391.653422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017751 eV
added-field ion interaction 55.340533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70436E+00 rms(broyden)= 0.70436E+00
rms(prec ) = 0.78435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
2.0698 2.0698 0.7012 0.7012 0.7885 0.7885 0.5218 0.4376 0.4376 0.1263
0.3022 0.2546 0.2249 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.97505308
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402547.20626117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.35732946
PAW double counting = 62136.54585129 -60514.46491620
entropy T*S EENTRO = -0.01113374
eigenvalues EBANDS = -2568.80924434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.84136199 eV
energy without entropy = -393.83022826 energy(sigma->0) = -393.83765075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) :-0.2888842E+01 (-0.6439042E-01)
number of electron 674.0000009 magnetization 38.8584740
augmentation part 200.5152944 magnetization 25.9960432
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.769746 electrons x Angstroem
Tr[quadrupol] -14391.166795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017334 eV
added-field ion interaction 52.389716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77689E+00 rms(broyden)= 0.77688E+00
rms(prec ) = 0.91272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
2.2828 2.2828 1.0292 1.0292 0.6620 0.6620 0.6866 0.4045 0.4045 0.1263
0.3489 0.2649 0.1866 0.2410 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.02465341
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402543.38974084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.36732415
PAW double counting = 62130.54149547 -60508.53905553
entropy T*S EENTRO = -0.01262815
eigenvalues EBANDS = -2570.49421218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.73020404 eV
energy without entropy = -396.71757589 energy(sigma->0) = -396.72599466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12095
total energy-change (2. order) :-0.3302547E+01 (-0.1212705E+00)
number of electron 674.0000009 magnetization 35.0307216
augmentation part 200.4520610 magnetization 23.4261415
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.713574 electrons x Angstroem
Tr[quadrupol] -14391.460567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014896 eV
added-field ion interaction 44.308525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75128E+00 rms(broyden)= 0.75127E+00
rms(prec ) = 0.89540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.5265 2.5265 1.1919 1.1919 0.6444 0.6444 0.6562 0.5174 0.3989 0.3989
0.1263 0.3155 0.2426 0.2419 0.1866 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.94589991
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402559.14864327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.07321286
PAW double counting = 62083.65575093 -60461.35168082
entropy T*S EENTRO = -0.01640959
eigenvalues EBANDS = -2547.96284085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.03275121 eV
energy without entropy = -400.01634162 energy(sigma->0) = -400.02728134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12246
total energy-change (2. order) :-0.3038153E+01 (-0.1210422E+00)
number of electron 674.0000009 magnetization 28.8752741
augmentation part 200.2997020 magnetization 18.6604472
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.589193 electrons x Angstroem
Tr[quadrupol] -14392.489835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010156 eV
added-field ion interaction 26.037698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60510E+00 rms(broyden)= 0.60509E+00
rms(prec ) = 0.70964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
4.1655 2.3491 1.3522 1.3522 0.6550 0.6550 0.7141 0.7141 0.4067 0.4067
0.3830 0.1263 0.2930 0.2534 0.2302 0.1869 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.67981347
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402595.36893180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.80781158
PAW double counting = 62005.79828606 -60382.86570514
entropy T*S EENTRO = -0.01614913
eigenvalues EBANDS = -2494.87798912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.07090445 eV
energy without entropy = -403.05475532 energy(sigma->0) = -403.06552140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13157
total energy-change (2. order) :-0.4550918E+01 (-0.2252523E+00)
number of electron 674.0000009 magnetization 25.4131222
augmentation part 200.0601910 magnetization 17.6233370
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.275058 electrons x Angstroem
Tr[quadrupol] -14395.505593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002213 eV
added-field ion interaction 12.155426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64560E+00 rms(broyden)= 0.64558E+00
rms(prec ) = 0.76456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8705
4.9490 2.3893 1.4020 1.4020 0.6621 0.6621 0.7036 0.7036 0.4054 0.4054
0.4435 0.1263 0.2971 0.2663 0.2323 0.2323 0.1866 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.80548335
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402659.30401012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.34549211
PAW double counting = 61882.44421710 -60258.82032999
entropy T*S EENTRO = -0.02285592
eigenvalues EBANDS = -2418.84177881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.62182266 eV
energy without entropy = -407.59896674 energy(sigma->0) = -407.61420402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11916
total energy-change (2. order) :-0.2009472E+01 (-0.6831028E-01)
number of electron 674.0000009 magnetization 24.4175478
augmentation part 199.9416839 magnetization 18.1778246
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.047795 electrons x Angstroem
Tr[quadrupol] -14397.636753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 1.826947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62639E+00 rms(broyden)= 0.62638E+00
rms(prec ) = 0.75011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8293
4.9799 2.3991 1.4065 1.4065 0.6629 0.6629 0.6984 0.6984 0.4051 0.4051
0.4464 0.1263 0.2949 0.2674 0.2305 0.2305 0.1866 0.2004 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47915076
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402700.57453797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71632593
PAW double counting = 61804.46494698 -60180.53051934
entropy T*S EENTRO = -0.02169306
eigenvalues EBANDS = -2367.93692710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63129418 eV
energy without entropy = -409.60960112 energy(sigma->0) = -409.62406316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.4063467E+00 (-0.8184569E-02)
number of electron 674.0000009 magnetization 24.1302342
augmentation part 199.9161545 magnetization 18.3429950
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.014907 electrons x Angstroem
Tr[quadrupol] -14398.487703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.192475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57795E+00 rms(broyden)= 0.57794E+00
rms(prec ) = 0.67778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8007
4.9705 2.3948 1.4035 1.4035 0.6629 0.6629 0.7001 0.7001 0.4550 0.4052
0.4052 0.1263 0.2947 0.2720 0.2326 0.2326 0.1865 0.2013 0.1626 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84473946
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402714.60894789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35934344
PAW double counting = 61779.13337866 -60155.12540143
entropy T*S EENTRO = -0.02245323
eigenvalues EBANDS = -2353.39025956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03764092 eV
energy without entropy = -410.01518769 energy(sigma->0) = -410.03015651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10799
total energy-change (2. order) :-0.2576877E+00 (-0.2044869E-02)
number of electron 674.0000009 magnetization 23.2440887
augmentation part 199.9118466 magnetization 17.6028147
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.024032 electrons x Angstroem
Tr[quadrupol] -14398.737483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 2.424386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56257E+00 rms(broyden)= 0.56257E+00
rms(prec ) = 0.65122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
4.9708 2.3948 1.4036 1.4036 0.6629 0.6629 0.7002 0.7002 0.4547 0.4052
0.4052 0.1263 0.2947 0.2720 0.2327 0.2327 0.1865 0.2012 0.1435 0.1462
0.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.07664048
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402718.16448166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10378784
PAW double counting = 61772.80771054 -60148.79816144
entropy T*S EENTRO = -0.02272204
eigenvalues EBANDS = -2351.07006198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29532864 eV
energy without entropy = -410.27260659 energy(sigma->0) = -410.28775462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11070
total energy-change (2. order) :-0.4847757E+00 (-0.3002879E-02)
number of electron 674.0000009 magnetization 23.7161569
augmentation part 199.9042335 magnetization 18.5364380
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.083734 electrons x Angstroem
Tr[quadrupol] -14398.937891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -5.699030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64970E+00 rms(broyden)= 0.64969E+00
rms(prec ) = 0.78903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
4.8357 2.3563 1.4645 1.3786 1.3786 0.6650 0.6650 0.7135 0.7135 0.4499
0.4499 0.3995 0.3995 0.3981 0.1263 0.3046 0.2587 0.2357 0.2357 0.1867
0.1987 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.95303597
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402724.02600109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73222101
PAW double counting = 61757.40110802 -60133.43786939
entropy T*S EENTRO = -0.01737052
eigenvalues EBANDS = -2337.15718798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78010436 eV
energy without entropy = -410.76273384 energy(sigma->0) = -410.77431418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) : 0.5619739E+00 (-0.5785946E-03)
number of electron 674.0000009 magnetization 24.8008355
augmentation part 199.9103728 magnetization 19.3845216
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.078985 electrons x Angstroem
Tr[quadrupol] -14398.833051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000183 eV
added-field ion interaction -3.961843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65950E+00 rms(broyden)= 0.65950E+00
rms(prec ) = 0.80681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8540
4.8475 2.5617 2.3700 1.3717 1.3717 0.6768 0.6768 0.6750 0.6750 0.5993
0.5993 0.4032 0.4032 0.4406 0.1263 0.2878 0.2878 0.2452 0.2452 0.2269
0.1868 0.1975 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69024535
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402720.32798648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.29866409
PAW double counting = 61766.69736484 -60142.75186554
entropy T*S EENTRO = -0.01801317
eigenvalues EBANDS = -2342.57849920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.21813048 eV
energy without entropy = -410.20011731 energy(sigma->0) = -410.21212609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) : 0.4985054E+00 (-0.2106206E-02)
number of electron 674.0000009 magnetization 26.6348004
augmentation part 199.9233159 magnetization 20.6186994
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.005132 electrons x Angstroem
Tr[quadrupol] -14398.349111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.441173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60513E+00 rms(broyden)= 0.60513E+00
rms(prec ) = 0.72206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
5.1498 4.3356 2.4111 1.3874 1.3874 0.8644 0.8644 0.6544 0.6544 0.6463
0.6463 0.5539 0.4022 0.4022 0.1263 0.3080 0.3080 0.3002 0.2473 0.2425
0.2297 0.1868 0.1979 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09344348
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402715.30823102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73496567
PAW double counting = 61775.70958104 -60151.75764141
entropy T*S EENTRO = -0.02147596
eigenvalues EBANDS = -2351.94222653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71962511 eV
energy without entropy = -409.69814915 energy(sigma->0) = -409.71246646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13563
total energy-change (2. order) : 0.1592533E+00 (-0.5121308E-02)
number of electron 674.0000009 magnetization 31.5902742
augmentation part 199.9324235 magnetization 24.4946083
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.073237 electrons x Angstroem
Tr[quadrupol] -14398.173314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 7.606768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57468E+00 rms(broyden)= 0.57468E+00
rms(prec ) = 0.66408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
8.2999 5.8677 2.4262 1.4383 1.4383 1.0869 1.0869 0.6599 0.6599 0.6878
0.6878 0.5481 0.4034 0.4034 0.3963 0.1263 0.3072 0.3072 0.2470 0.2470
0.2296 0.1982 0.1868 0.1819 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.25888203
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402711.97808165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.95041256
PAW double counting = 61773.52166956 -60149.53962837
entropy T*S EENTRO = -0.02257198
eigenvalues EBANDS = -2362.52301353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56037176 eV
energy without entropy = -409.53779979 energy(sigma->0) = -409.55284777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15989
total energy-change (2. order) : 0.7157036E+00 (-0.2165436E-01)
number of electron 674.0000009 magnetization 31.9907759
augmentation part 199.9419401 magnetization 22.7654618
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.159389 electrons x Angstroem
Tr[quadrupol] -14397.137884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000743 eV
added-field ion interaction 17.981517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62122E+00 rms(broyden)= 0.62121E+00
rms(prec ) = 0.69555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
8.0774 5.9014 2.4233 1.4374 1.4374 1.0841 1.0841 0.6599 0.6599 0.6858
0.6858 0.5527 0.4034 0.4034 0.3961 0.3069 0.3069 0.1263 0.2470 0.2470
0.2295 0.1982 0.1868 0.1819 0.1668 0.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.63304487
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402702.26871164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.08812081
PAW double counting = 61795.56916548 -60171.79328836
entropy T*S EENTRO = -0.00801477
eigenvalues EBANDS = -2382.83694416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.84466814 eV
energy without entropy = -408.83665338 energy(sigma->0) = -408.84199655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.1330159E+00 (-0.2874226E-03)
number of electron 674.0000009 magnetization 18.7463126
augmentation part 199.9404568 magnetization 9.4083283
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.176974 electrons x Angstroem
Tr[quadrupol] -14397.098076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000916 eV
added-field ion interaction 20.493393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62600E+00 rms(broyden)= 0.62600E+00
rms(prec ) = 0.69728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
8.6535 2.3973 2.3973 2.2427 1.5173 1.5173 1.0452 1.0452 0.6591 0.6591
0.6447 0.6447 0.6669 0.4028 0.4028 0.4453 0.1263 0.3115 0.3115 0.2640
0.2446 0.2446 0.2286 0.1980 0.1868 0.1668 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.14474717
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402700.49108197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.97772125
PAW double counting = 61799.64424929 -60175.86584452
entropy T*S EENTRO = -0.00872966
eigenvalues EBANDS = -2387.15070520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.97768402 eV
energy without entropy = -408.96895436 energy(sigma->0) = -408.97477413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17834
total energy-change (2. order) :-0.3828224E+01 (-0.1349230E+00)
number of electron 674.0000009 magnetization 18.4579553
augmentation part 199.1016857 magnetization 14.7523492
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.386805 electrons x Angstroem
Tr[quadrupol] -14402.886075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004377 eV
added-field ion interaction -24.018231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10704E+01 rms(broyden)= 0.10687E+01
rms(prec ) = 0.12479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
8.6587 2.5812 2.5812 2.2994 1.4847 1.4847 1.0567 1.0567 0.6589 0.6589
0.6814 0.6362 0.6362 0.4031 0.4031 0.4397 0.1263 0.3108 0.3108 0.2670
0.2442 0.2442 0.2285 0.1980 0.1868 0.1669 0.1762 0.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.62966322
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402797.61290475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77999702
PAW double counting = 61682.39400561 -60058.76697511
entropy T*S EENTRO = -0.01218124
eigenvalues EBANDS = -2245.98947216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80590780 eV
energy without entropy = -412.79372655 energy(sigma->0) = -412.80184738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15117
total energy-change (2. order) : 0.1489359E+01 (-0.7592303E-02)
number of electron 674.0000009 magnetization 9.7604346
augmentation part 199.8505849 magnetization 5.8701349
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.210482 electrons x Angstroem
Tr[quadrupol] -14401.784395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001296 eV
added-field ion interaction -18.093627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59961E+00 rms(broyden)= 0.59804E+00
rms(prec ) = 0.61047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
10.5630 3.1765 3.1765 2.2612 1.5429 1.5429 1.0520 1.0520 0.6593 0.6593
0.6464 0.6464 0.6012 0.4035 0.4035 0.4346 0.3178 0.3178 0.1263 0.2658
0.2658 0.2374 0.2374 0.2260 0.1983 0.1868 0.1668 0.1776 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.55734752
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402767.40468792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52158719
PAW double counting = 61639.69942689 -60015.80386740
entropy T*S EENTRO = -0.02185855
eigenvalues EBANDS = -2281.63645586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31654850 eV
energy without entropy = -411.29468995 energy(sigma->0) = -411.30926232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17203
total energy-change (2. order) :-0.3131833E+01 (-0.3949228E-01)
number of electron 674.0000009 magnetization 9.5565536
augmentation part 199.4869279 magnetization 7.5265538
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.404964 electrons x Angstroem
Tr[quadrupol] -14405.944406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004798 eV
added-field ion interaction -21.521001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69134E+00 rms(broyden)= 0.69066E+00
rms(prec ) = 0.76998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
11.0766 3.1874 3.1874 2.2598 1.5478 1.5478 1.0740 1.0740 0.6594 0.6594
0.6522 0.6522 0.5098 0.5098 0.4032 0.4032 0.1695 0.3919 0.1263 0.3264
0.2830 0.2830 0.2433 0.2433 0.2282 0.1980 0.1868 0.1749 0.1669 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.12647200
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402815.70151430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75346295
PAW double counting = 61600.72562980 -59976.79305608
entropy T*S EENTRO = 0.01310771
eigenvalues EBANDS = -2230.34444312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44838141 eV
energy without entropy = -414.46148912 energy(sigma->0) = -414.45275065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12180
total energy-change (2. order) :-0.8984336E-01 (-0.1154813E-02)
number of electron 674.0000009 magnetization 9.5378532
augmentation part 199.4782511 magnetization 7.5243116
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.364853 electrons x Angstroem
Tr[quadrupol] -14405.637837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003894 eV
added-field ion interaction -29.186593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72337E+00 rms(broyden)= 0.72335E+00
rms(prec ) = 0.81910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
11.0780 3.2405 3.2405 2.2619 1.5441 1.5441 1.0718 1.0718 0.6593 0.6593
0.6470 0.6470 0.5203 0.5203 0.4032 0.4032 0.2136 0.2136 0.3900 0.3237
0.1263 0.2830 0.2830 0.2435 0.2435 0.2282 0.1980 0.1868 0.1669 0.1752
0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.46178335
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402820.16683996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69317176
PAW double counting = 61596.44966300 -59972.50667506
entropy T*S EENTRO = 0.01295690
eigenvalues EBANDS = -2218.25424438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53822477 eV
energy without entropy = -414.55118167 energy(sigma->0) = -414.54254374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10861
total energy-change (2. order) : 0.1323756E+00 (-0.3450995E-03)
number of electron 674.0000009 magnetization 8.3181117
augmentation part 199.4839874 magnetization 6.2950371
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.321998 electrons x Angstroem
Tr[quadrupol] -14405.442077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003033 eV
added-field ion interaction -29.601268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73805E+00 rms(broyden)= 0.73805E+00
rms(prec ) = 0.85116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
11.5228 3.6845 3.6845 2.2135 1.5424 1.5424 1.0828 1.0828 0.6744 0.6744
0.6590 0.6590 0.6511 0.6511 0.5383 0.5383 0.4027 0.4027 0.3936 0.3275
0.1263 0.2902 0.2791 0.2431 0.2431 0.2278 0.2066 0.1980 0.1868 0.1668
0.1760 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.04797004
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402818.11574196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84924531
PAW double counting = 61598.57620160 -59974.63668044
entropy T*S EENTRO = 0.01295862
eigenvalues EBANDS = -2219.91176191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40584913 eV
energy without entropy = -414.41880775 energy(sigma->0) = -414.41016867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16516
total energy-change (2. order) :-0.2199825E+00 (-0.2621867E-01)
number of electron 674.0000009 magnetization 4.1153101
augmentation part 199.7631082 magnetization 2.5853407
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.165558 electrons x Angstroem
Tr[quadrupol] -14404.983667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000802 eV
added-field ion interaction -16.207706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63910E+00 rms(broyden)= 0.63870E+00
rms(prec ) = 0.83607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
14.2677 3.7764 3.7764 2.1204 1.5481 1.5481 1.0724 1.0724 0.7563 0.7563
0.6596 0.6596 0.6773 0.6773 0.4744 0.4744 0.4720 0.4023 0.4023 0.1263
0.3161 0.3161 0.2666 0.2491 0.2491 0.2422 0.2422 0.2281 0.1980 0.1868
0.1668 0.1756 0.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.44376305
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402784.89302468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56144225
PAW double counting = 61640.03403619 -60016.58911860
entropy T*S EENTRO = 0.00727159
eigenvalues EBANDS = -2265.96216105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62583163 eV
energy without entropy = -414.63310321 energy(sigma->0) = -414.62825549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16621
total energy-change (2. order) : 0.2888902E-01 (-0.1415923E-01)
number of electron 674.0000009 magnetization 1.7444417
augmentation part 200.0043759 magnetization 1.4553723
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.164669 electrons x Angstroem
Tr[quadrupol] -14405.592010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000793 eV
added-field ion interaction -16.611944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73023E+00 rms(broyden)= 0.72982E+00
rms(prec ) = 0.95903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
15.6681 3.6359 3.6359 2.1297 1.5535 1.5535 1.0254 1.0254 0.6457 0.6457
0.6619 0.6619 0.6793 0.6793 0.5159 0.4096 0.4096 0.4595 0.4595 0.4049
0.4049 0.3070 0.3070 0.1263 0.2719 0.2436 0.2436 0.2284 0.1980 0.1868
0.1668 0.1772 0.1772 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.03953337
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402772.84355008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52120401
PAW double counting = 61654.88012503 -60031.89660942
entropy T*S EENTRO = 0.00283518
eigenvalues EBANDS = -2277.07244033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59694261 eV
energy without entropy = -414.59977779 energy(sigma->0) = -414.59788767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15028
total energy-change (2. order) : 0.1249172E+00 (-0.6448518E-02)
number of electron 674.0000009 magnetization 1.0191428
augmentation part 199.9880191 magnetization 1.2899662
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.350266 electrons x Angstroem
Tr[quadrupol] -14407.319075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003589 eV
added-field ion interaction -20.704331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67513E+00 rms(broyden)= 0.67511E+00
rms(prec ) = 0.89221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
16.1854 3.5289 3.5289 2.0629 1.5846 1.5846 0.9280 0.9280 0.6278 0.6278
0.7559 0.7559 0.6492 0.6492 0.6419 0.6419 0.5723 0.5723 0.4029 0.4029
0.4192 0.3217 0.3003 0.1263 0.2737 0.2418 0.2418 0.2340 0.2303 0.1980
0.1868 0.1668 0.1749 0.1774 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.94435082
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402794.13395079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69170751
PAW double counting = 61636.81714813 -60013.74662966
entropy T*S EENTRO = 0.00677110
eigenvalues EBANDS = -2251.82338214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47202541 eV
energy without entropy = -414.47879651 energy(sigma->0) = -414.47428245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13587
total energy-change (2. order) :-0.1246245E+00 (-0.3716837E-02)
number of electron 674.0000009 magnetization 1.3396301
augmentation part 199.9619306 magnetization 1.7260324
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.402067 electrons x Angstroem
Tr[quadrupol] -14407.523759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004729 eV
added-field ion interaction -29.764366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64017E+00 rms(broyden)= 0.64017E+00
rms(prec ) = 0.86441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
16.5468 3.3646 3.3646 1.8810 1.6964 1.6964 1.0646 1.0646 0.7525 0.7525
0.9098 0.9098 0.6580 0.6580 0.6096 0.6096 0.5938 0.5938 0.4022 0.4022
0.4410 0.1263 0.3167 0.3167 0.2787 0.2787 0.2649 0.2439 0.2439 0.2286
0.1980 0.1868 0.1668 0.1757 0.1722 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.88317527
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402806.04702033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61034606
PAW double counting = 61648.93931092 -60026.00859348
entropy T*S EENTRO = 0.00803413
eigenvalues EBANDS = -2230.75386208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59664989 eV
energy without entropy = -414.60468401 energy(sigma->0) = -414.59932793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15422
total energy-change (2. order) :-0.8554823E-01 (-0.8016631E-02)
number of electron 674.0000009 magnetization 1.7261902
augmentation part 199.8865245 magnetization 1.8407467
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.503716 electrons x Angstroem
Tr[quadrupol] -14407.514096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007423 eV
added-field ion interaction -41.797904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48358E+00 rms(broyden)= 0.48349E+00
rms(prec ) = 0.64794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
17.7301 3.3945 3.3945 1.9956 1.9956 1.5821 1.2556 1.2556 0.9616 0.9616
0.7398 0.7398 0.6593 0.6593 0.6273 0.6273 0.5778 0.5488 0.5488 0.4012
0.4012 0.3605 0.3605 0.3050 0.3050 0.1263 0.2735 0.2436 0.2436 0.2304
0.2304 0.1980 0.1868 0.1668 0.1760 0.1723 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.84694427
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402811.90919471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32901715
PAW double counting = 61692.94213692 -60070.53450340
entropy T*S EENTRO = 0.00417110
eigenvalues EBANDS = -2212.13272907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68219811 eV
energy without entropy = -414.68636921 energy(sigma->0) = -414.68358848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16077
total energy-change (2. order) :-0.4798848E+00 (-0.7681475E-02)
number of electron 674.0000009 magnetization 0.4631591
augmentation part 200.0409743 magnetization 0.7455969
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.589521 electrons x Angstroem
Tr[quadrupol] -14407.113372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010167 eV
added-field ion interaction -50.676806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34180E+00 rms(broyden)= 0.34164E+00
rms(prec ) = 0.45502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
19.6984 3.3442 3.3442 2.1340 2.1340 1.4474 1.3439 1.3439 0.9739 0.9739
0.7350 0.7350 0.6610 0.6610 0.6817 0.6817 0.5715 0.5715 0.5369 0.5369
0.4020 0.4020 0.3893 0.3444 0.1263 0.3005 0.2786 0.2786 0.2446 0.2446
0.2298 0.2298 0.1980 0.1868 0.1668 0.1760 0.1724 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.96529787
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402797.04125759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54382771
PAW double counting = 61729.22893383 -60107.47339048
entropy T*S EENTRO = 0.00586157
eigenvalues EBANDS = -2217.16331545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16208291 eV
energy without entropy = -415.16794448 energy(sigma->0) = -415.16403677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14143
total energy-change (2. order) :-0.4884428E+00 (-0.2055385E-02)
number of electron 674.0000009 magnetization -0.0872869
augmentation part 200.0720562 magnetization 0.4007964
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.595300 electrons x Angstroem
Tr[quadrupol] -14407.193922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010367 eV
added-field ion interaction -51.173642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36579E+00 rms(broyden)= 0.36578E+00
rms(prec ) = 0.49963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
20.9493 3.2951 3.2951 2.3018 2.3018 1.3999 1.3999 1.3638 1.0377 1.0377
0.7334 0.7334 0.6596 0.6596 0.7291 0.7291 0.5924 0.5924 0.5534 0.5534
0.4018 0.4018 0.3955 0.3647 0.1263 0.3071 0.2933 0.2933 0.2690 0.2439
0.2439 0.2284 0.2284 0.1980 0.1868 0.1668 0.1760 0.1724 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.46826122
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402786.52955733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99440482
PAW double counting = 61718.12427441 -60096.45938419
entropy T*S EENTRO = 0.00589069
eigenvalues EBANDS = -2227.02637497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65052572 eV
energy without entropy = -415.65641642 energy(sigma->0) = -415.65248929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13341
total energy-change (2. order) : 0.1796201E-01 (-0.1343387E-02)
number of electron 674.0000009 magnetization 0.0527254
augmentation part 200.1106738 magnetization 0.5701842
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.598054 electrons x Angstroem
Tr[quadrupol] -14406.719774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010464 eV
added-field ion interaction -49.625962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29045E+00 rms(broyden)= 0.29045E+00
rms(prec ) = 0.38620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
21.2955 3.2802 3.2802 2.3510 2.3510 1.4342 1.4342 1.3602 1.0767 1.0767
0.7350 0.7350 0.7860 0.7860 0.6590 0.6590 0.6185 0.6185 0.5225 0.5096
0.5096 0.4015 0.4015 0.3437 0.3437 0.3003 0.3003 0.1263 0.2705 0.2433
0.2433 0.2284 0.2284 0.2225 0.1980 0.1868 0.1668 0.1760 0.1723 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.01584487
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402765.66025310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82009184
PAW double counting = 61715.83005293 -60094.31952042
entropy T*S EENTRO = 0.00606043
eigenvalues EBANDS = -2249.09679989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63256372 eV
energy without entropy = -415.63862414 energy(sigma->0) = -415.63458386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12382
total energy-change (2. order) :-0.2161400E+00 (-0.7736718E-03)
number of electron 674.0000009 magnetization 0.4684412
augmentation part 200.1341307 magnetization 0.9095541
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.572760 electrons x Angstroem
Tr[quadrupol] -14406.065335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009597 eV
added-field ion interaction -45.818227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22582E+00 rms(broyden)= 0.22582E+00
rms(prec ) = 0.29187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
21.4267 3.2601 3.2601 2.3831 2.3831 1.4194 1.4194 1.4162 1.0998 1.0998
0.7360 0.7360 0.8788 0.8788 0.6588 0.6588 0.6388 0.6388 0.5439 0.5260
0.5260 0.4016 0.4016 0.3446 0.3446 0.3062 0.3062 0.1263 0.2703 0.2703
0.2448 0.2448 0.2291 0.2291 0.1980 0.1868 0.1325 0.1668 0.1722 0.1760
0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.82444674
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402745.04897962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47947923
PAW double counting = 61716.60481203 -60095.16293365
entropy T*S EENTRO = 0.00445433
eigenvalues EBANDS = -2273.32194241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84870374 eV
energy without entropy = -415.85315806 energy(sigma->0) = -415.85018851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12122
total energy-change (2. order) :-0.1830631E+00 (-0.7140709E-03)
number of electron 674.0000009 magnetization 0.6266107
augmentation part 200.1511017 magnetization 0.9281264
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.526270 electrons x Angstroem
Tr[quadrupol] -14405.152676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008102 eV
added-field ion interaction -42.099213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16552E+00 rms(broyden)= 0.16552E+00
rms(prec ) = 0.20473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
21.4516 3.2354 3.2354 2.4063 2.4063 1.5027 1.3933 1.3933 1.1109 1.1109
0.7360 0.7360 0.9266 0.9266 0.6591 0.6591 0.6500 0.6500 0.5292 0.5292
0.5095 0.4018 0.4018 0.3771 0.3771 0.3688 0.1263 0.3091 0.2886 0.2886
0.2666 0.2440 0.2440 0.2290 0.2290 0.1980 0.1868 0.1325 0.1760 0.1723
0.1668 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.54495499
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402721.41550715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18624361
PAW double counting = 61720.06768358 -60098.66734460
entropy T*S EENTRO = 0.00279462
eigenvalues EBANDS = -2300.52255154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03176687 eV
energy without entropy = -416.03456149 energy(sigma->0) = -416.03269841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) :-0.1555454E+00 (-0.2163605E-03)
number of electron 674.0000009 magnetization 0.6399143
augmentation part 200.1568559 magnetization 0.8800609
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.501170 electrons x Angstroem
Tr[quadrupol] -14404.764361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007348 eV
added-field ion interaction -38.596089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14473E+00 rms(broyden)= 0.14473E+00
rms(prec ) = 0.17511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
21.6806 3.1995 3.1995 2.4933 2.4933 1.5706 1.4183 1.4183 1.1219 1.1219
1.0628 1.0628 0.7354 0.7354 0.6600 0.6600 0.7079 0.7079 0.5925 0.5925
0.5035 0.5035 0.4580 0.4016 0.4016 0.3649 0.1263 0.3341 0.2969 0.2969
0.2672 0.2672 0.2443 0.2443 0.2289 0.2289 0.1980 0.1868 0.1325 0.1760
0.1724 0.1668 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.04883367
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402709.43639746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98371783
PAW double counting = 61720.57019290 -60099.16906325
entropy T*S EENTRO = 0.00204131
eigenvalues EBANDS = -2315.95859689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18731226 eV
energy without entropy = -416.18935358 energy(sigma->0) = -416.18799270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11553
total energy-change (2. order) :-0.1407687E+00 (-0.4185731E-03)
number of electron 674.0000009 magnetization 0.7626201
augmentation part 200.1698466 magnetization 0.9492534
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.461887 electrons x Angstroem
Tr[quadrupol] -14404.129692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006241 eV
added-field ion interaction -34.192690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12315E+00 rms(broyden)= 0.12315E+00
rms(prec ) = 0.14860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
21.6828 3.2210 3.2210 2.6064 2.6064 1.7491 1.7491 1.4780 1.2384 1.2384
1.0930 1.0930 0.7356 0.7356 0.6595 0.6595 0.7098 0.7098 0.6525 0.6525
0.5350 0.5350 0.5355 0.4016 0.4016 0.3592 0.3592 0.1263 0.3072 0.3072
0.2787 0.2787 0.2536 0.2442 0.2442 0.2290 0.2290 0.1980 0.1868 0.1325
0.1760 0.1724 0.1668 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.45333954
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402690.40634274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75307614
PAW double counting = 61720.57416012 -60099.19822687
entropy T*S EENTRO = 0.00165953
eigenvalues EBANDS = -2339.27770627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32808093 eV
energy without entropy = -416.32974046 energy(sigma->0) = -416.32863411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12175
total energy-change (2. order) :-0.1293695E+00 (-0.6845507E-03)
number of electron 674.0000009 magnetization 1.1328943
augmentation part 200.1851926 magnetization 1.2317002
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.422295 electrons x Angstroem
Tr[quadrupol] -14403.247849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005217 eV
added-field ion interaction -30.001785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88735E-01 rms(broyden)= 0.88734E-01
rms(prec ) = 0.10736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
21.3291 3.1432 3.1432 2.8649 2.4194 1.6728 1.6728 1.0992 1.0992 0.6941
0.6941 0.8242 0.8242 0.6047 0.6047 0.6931 0.6931 0.5574 0.5574 0.5046
0.5046 0.1021 0.1021 0.4042 0.3817 0.3347 0.2983 0.2876 0.2876 0.2674
0.2506 0.2427 0.2344 0.2324 0.1982 0.1870 0.1757 0.1705 0.1687 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.64526893
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402666.90743402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50074335
PAW double counting = 61722.14385750 -60100.82321670
entropy T*S EENTRO = 0.00110856
eigenvalues EBANDS = -2366.78973769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45745045 eV
energy without entropy = -416.45855901 energy(sigma->0) = -416.45781997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12645
total energy-change (2. order) :-0.1155021E+00 (-0.9670582E-03)
number of electron 674.0000009 magnetization 0.5217078
augmentation part 200.1922550 magnetization 0.4713174
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.371243 electrons x Angstroem
Tr[quadrupol] -14402.188435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004032 eV
added-field ion interaction -23.051912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53992E-01 rms(broyden)= 0.53989E-01
rms(prec ) = 0.65026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
21.6465 3.1742 3.1742 3.0171 2.2582 1.8993 1.8993 1.1012 1.1012 0.6923
0.6923 0.9268 0.9268 0.7402 0.7402 0.6047 0.6047 0.6170 0.5615 0.5615
0.4912 0.4912 0.1012 0.1012 0.3630 0.3630 0.3250 0.2882 0.2882 0.2910
0.2670 0.2473 0.2438 0.2344 0.2325 0.1982 0.1870 0.1757 0.1705 0.1687
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.59632644
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402639.25096413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26112127
PAW double counting = 61731.55916802 -60110.30108553
entropy T*S EENTRO = 0.00045928
eigenvalues EBANDS = -2401.20993754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57295255 eV
energy without entropy = -416.57341183 energy(sigma->0) = -416.57310564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12561
total energy-change (2. order) :-0.1298049E+00 (-0.1006910E-02)
number of electron 674.0000009 magnetization 0.2814805
augmentation part 200.1945366 magnetization 0.3124078
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.382128 electrons x Angstroem
Tr[quadrupol] -14402.160720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004272 eV
added-field ion interaction -16.887058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53114E-01 rms(broyden)= 0.53113E-01
rms(prec ) = 0.61105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
21.7030 3.5372 3.1548 3.1548 2.2421 2.2421 1.6167 1.1023 1.1023 1.1686
1.1686 0.6915 0.6915 0.7715 0.7715 0.6032 0.6032 0.6429 0.5620 0.5620
0.4991 0.4991 0.4640 0.1008 0.1008 0.3595 0.3549 0.3078 0.2970 0.2853
0.2853 0.2662 0.2465 0.2429 0.2344 0.2322 0.1982 0.1870 0.1757 0.1703
0.1689 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.76094122
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402631.07118944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06109361
PAW double counting = 61730.32058184 -60109.09724262
entropy T*S EENTRO = 0.00063203
eigenvalues EBANDS = -2415.44953368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70275742 eV
energy without entropy = -416.70338945 energy(sigma->0) = -416.70296810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12678
total energy-change (2. order) :-0.1155116E+00 (-0.1037820E-02)
number of electron 674.0000009 magnetization 0.5422148
augmentation part 200.1933269 magnetization 0.5839739
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.382546 electrons x Angstroem
Tr[quadrupol] -14401.614386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004281 eV
added-field ion interaction -16.905517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42284E-01 rms(broyden)= 0.42283E-01
rms(prec ) = 0.44836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
21.4693 4.3427 3.1070 3.1070 2.3638 2.3638 1.4340 1.4340 1.0938 1.0938
1.1897 0.6880 0.6880 0.7710 0.7710 0.6034 0.6034 0.6480 0.6480 0.5620
0.5620 0.4930 0.4930 0.1006 0.1006 0.3714 0.3714 0.3432 0.3048 0.2882
0.2882 0.2808 0.2662 0.2470 0.2428 0.2340 0.2324 0.1982 0.1869 0.1757
0.1704 0.1689 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.74247229
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402620.58118921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89243808
PAW double counting = 61730.25404661 -60109.04699274
entropy T*S EENTRO = 0.00052535
eigenvalues EBANDS = -2425.85152902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81826903 eV
energy without entropy = -416.81879438 energy(sigma->0) = -416.81844414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11749
total energy-change (2. order) :-0.7808920E-01 (-0.4934249E-03)
number of electron 674.0000009 magnetization 0.5276068
augmentation part 200.1862950 magnetization 0.5020484
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.375875 electrons x Angstroem
Tr[quadrupol] -14401.391822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004133 eV
added-field ion interaction -13.246334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27018E-01 rms(broyden)= 0.27017E-01
rms(prec ) = 0.27580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
21.5051 5.1896 3.1345 3.1345 2.5652 2.1424 1.5610 1.5610 1.0931 1.0931
0.6885 0.6885 1.1154 0.9440 0.7748 0.7748 0.6047 0.6047 0.6660 0.5615
0.5615 0.4888 0.4888 0.4955 0.1015 0.1015 0.3643 0.3643 0.3335 0.2900
0.2900 0.2938 0.2747 0.2660 0.2472 0.2431 0.2338 0.2321 0.1982 0.1869
0.1757 0.1708 0.1688 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.40180345
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402614.82002784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81309064
PAW double counting = 61733.24053738 -60112.02487361
entropy T*S EENTRO = 0.00041275
eigenvalues EBANDS = -2435.27926061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89635822 eV
energy without entropy = -416.89677097 energy(sigma->0) = -416.89649581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11895
total energy-change (2. order) :-0.5442004E-01 (-0.4536987E-03)
number of electron 674.0000009 magnetization 0.0484342
augmentation part 200.1815347 magnetization 0.0086786
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.367372 electrons x Angstroem
Tr[quadrupol] -14401.146334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003948 eV
added-field ion interaction -11.850579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23228E-01 rms(broyden)= 0.23228E-01
rms(prec ) = 0.24897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
18.5115 5.0484 2.6268 2.6268 2.5170 1.6384 1.6384 0.6642 0.6642 1.0477
1.0477 0.8794 0.8794 0.7707 0.7651 0.7651 0.6237 0.6237 0.5367 0.5367
0.5205 0.0655 0.4273 0.1170 0.3900 0.3663 0.3291 0.1672 0.1685 0.1751
0.1751 0.1989 0.2174 0.2978 0.2908 0.2315 0.2429 0.2633 0.2633 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.79774352
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402610.28888543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76912288
PAW double counting = 61734.67871364 -60113.43946591
entropy T*S EENTRO = 0.00044599
eigenvalues EBANDS = -2441.24041257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95077827 eV
energy without entropy = -416.95122425 energy(sigma->0) = -416.95092693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11655
total energy-change (2. order) :-0.3262631E-01 (-0.3028549E-03)
number of electron 674.0000009 magnetization 0.1251238
augmentation part 200.1840131 magnetization 0.1627864
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.370263 electrons x Angstroem
Tr[quadrupol] -14401.077747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004011 eV
added-field ion interaction -9.734396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21484E-01 rms(broyden)= 0.21484E-01
rms(prec ) = 0.22354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
19.0472 6.0385 2.6606 2.6606 2.5026 1.6495 1.6495 0.6647 0.6647 1.0393
1.0393 1.0808 0.9279 0.9279 0.7309 0.7309 0.6149 0.6149 0.6003 0.5257
0.5257 0.0634 0.4716 0.4136 0.1171 0.3663 0.3649 0.1671 0.1683 0.1752
0.1752 0.1988 0.2161 0.3018 0.3009 0.2887 0.2325 0.2644 0.2644 0.2552
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.91386457
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402606.58281731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73225059
PAW double counting = 61730.65471239 -60109.37645021
entropy T*S EENTRO = 0.00042406
eigenvalues EBANDS = -2447.09734830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98340458 eV
energy without entropy = -416.98382864 energy(sigma->0) = -416.98354593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11998
total energy-change (2. order) :-0.4837973E-01 (-0.3248713E-03)
number of electron 674.0000009 magnetization 0.0741114
augmentation part 200.1803537 magnetization 0.0763110
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.383842 electrons x Angstroem
Tr[quadrupol] -14400.013515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004310 eV
added-field ion interaction -26.124696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29184E-01 rms(broyden)= 0.29183E-01
rms(prec ) = 0.40653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
19.9145 6.3471 2.6414 2.6414 2.4355 1.8561 1.3793 1.3793 1.0414 1.0414
0.6636 0.6636 0.9190 0.9190 0.7578 0.7578 0.6143 0.6143 0.6429 0.5295
0.5295 0.0607 0.4537 0.4537 0.1216 0.3994 0.3765 0.3393 0.1670 0.1683
0.1752 0.1752 0.1988 0.2156 0.2951 0.2951 0.2866 0.2629 0.2629 0.2559
0.2337 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.52326414
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402603.83135918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68297189
PAW double counting = 61732.76017845 -60111.48020172
entropy T*S EENTRO = 0.00018827
eigenvalues EBANDS = -2433.45878578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03178431 eV
energy without entropy = -417.03197258 energy(sigma->0) = -417.03184707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.2338843E-01 (-0.1169657E-03)
number of electron 674.0000009 magnetization -0.0412189
augmentation part 200.1804438 magnetization -0.0388838
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.389204 electrons x Angstroem
Tr[quadrupol] -14400.474500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004432 eV
added-field ion interaction -16.038541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24496E-01 rms(broyden)= 0.24496E-01
rms(prec ) = 0.34899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
20.2248 7.3588 2.6675 2.6675 2.4062 2.4062 1.5893 1.5893 1.0683 1.0683
0.6630 0.6630 0.8756 0.8756 0.7722 0.7591 0.7591 0.6202 0.6202 0.6001
0.5314 0.5314 0.5008 0.0646 0.4195 0.1199 0.3774 0.3553 0.3238 0.1669
0.1681 0.1747 0.1747 0.1985 0.2159 0.2970 0.2924 0.2752 0.2623 0.2623
0.2346 0.2410 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.60929872
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402602.91279795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65533220
PAW double counting = 61733.23492693 -60111.96237726
entropy T*S EENTRO = 0.00024143
eigenvalues EBANDS = -2444.45175644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05517274 eV
energy without entropy = -417.05541417 energy(sigma->0) = -417.05525322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11808
total energy-change (2. order) :-0.5819758E-01 (-0.1521264E-03)
number of electron 674.0000009 magnetization 0.0910302
augmentation part 200.1814745 magnetization 0.1070319
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.408176 electrons x Angstroem
Tr[quadrupol] -14399.854801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004874 eV
added-field ion interaction -28.998730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22215E-01 rms(broyden)= 0.22215E-01
rms(prec ) = 0.31633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
20.0388 8.5338 2.6445 2.6445 2.5677 2.5677 1.5776 1.5776 0.6615 0.6615
1.0425 1.0425 0.9156 0.9156 0.8396 0.7569 0.7569 0.6303 0.6303 0.6236
0.5418 0.5418 0.5167 0.0653 0.4334 0.1181 0.4003 0.3602 0.3602 0.1669
0.1681 0.1747 0.1747 0.3116 0.1984 0.2156 0.2986 0.2885 0.2724 0.2621
0.2621 0.2448 0.2395 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.64866681
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402603.47309212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59733516
PAW double counting = 61732.93901480 -60111.67690454
entropy T*S EENTRO = 0.00024352
eigenvalues EBANDS = -2430.92059358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11337032 eV
energy without entropy = -417.11361385 energy(sigma->0) = -417.11345150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) :-0.3650915E-01 (-0.5887606E-04)
number of electron 674.0000009 magnetization 0.1293934
augmentation part 200.1798666 magnetization 0.1144066
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.413369 electrons x Angstroem
Tr[quadrupol] -14399.521355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004999 eV
added-field ion interaction -35.534291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17407E-01 rms(broyden)= 0.17407E-01
rms(prec ) = 0.25223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
15.1362 9.0082 2.8522 2.4149 2.4149 2.2496 1.2938 1.2938 0.6641 0.6641
1.1163 0.8169 0.8169 0.8579 0.8579 0.7519 0.5855 0.5855 0.6353 0.0613
0.5271 0.5103 0.4295 0.1183 0.3741 0.3741 0.3278 0.1676 0.1671 0.1745
0.1755 0.2105 0.2960 0.2863 0.2347 0.2381 0.2435 0.2685 0.2655 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.11298109
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402604.04915784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57040821
PAW double counting = 61733.75440104 -60112.49044046
entropy T*S EENTRO = 0.00027507
eigenvalues EBANDS = -2423.82030620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14987947 eV
energy without entropy = -417.15015454 energy(sigma->0) = -417.14997116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.2936320E-01 (-0.2792102E-04)
number of electron 674.0000009 magnetization 0.0927203
augmentation part 200.1804537 magnetization 0.0674139
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.416129 electrons x Angstroem
Tr[quadrupol] -14399.429530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005066 eV
added-field ion interaction -38.254733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10185E-01 rms(broyden)= 0.10184E-01
rms(prec ) = 0.12946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
15.1316 9.4636 2.9600 2.4242 2.4242 2.2609 1.5569 1.2016 1.2016 0.6642
0.6642 0.8049 0.8049 0.9240 0.9240 0.7000 0.7000 0.5815 0.5815 0.5291
0.5291 0.0603 0.4317 0.4158 0.1181 0.3722 0.3569 0.3177 0.1676 0.1668
0.1744 0.1755 0.2106 0.2882 0.2854 0.2362 0.2362 0.2435 0.2651 0.2651
0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.39247202
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402604.88974817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54605665
PAW double counting = 61732.87761562 -60111.61010835
entropy T*S EENTRO = 0.00036777
eigenvalues EBANDS = -2420.26785783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17924267 eV
energy without entropy = -417.17961043 energy(sigma->0) = -417.17936526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9551
total energy-change (2. order) :-0.1415973E-01 (-0.1116556E-04)
number of electron 674.0000009 magnetization 0.0852310
augmentation part 200.1811836 magnetization 0.0662556
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.418367 electrons x Angstroem
Tr[quadrupol] -14399.389302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005121 eV
added-field ion interaction -39.708715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63490E-02 rms(broyden)= 0.63486E-02
rms(prec ) = 0.72931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
15.0571 9.9115 3.0691 2.4037 2.4037 2.1954 2.0136 1.2710 1.2710 0.6648
0.6648 0.8242 0.8242 0.9220 0.9220 0.7223 0.7223 0.6158 0.6158 0.5458
0.5458 0.0599 0.4621 0.4285 0.1175 0.3742 0.3742 0.3217 0.1677 0.1668
0.1744 0.1755 0.2077 0.3079 0.2879 0.2817 0.2360 0.2360 0.2427 0.2506
0.2615 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.93843502
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402605.27867921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53363204
PAW double counting = 61732.19892006 -60110.92859701
entropy T*S EENTRO = 0.00036644
eigenvalues EBANDS = -2418.42943938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19340240 eV
energy without entropy = -417.19376884 energy(sigma->0) = -417.19352454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8892
total energy-change (2. order) :-0.7107056E-02 (-0.6774465E-05)
number of electron 674.0000009 magnetization 0.0544045
augmentation part 200.1815788 magnetization 0.0363957
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.419556 electrons x Angstroem
Tr[quadrupol] -14399.337038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005150 eV
added-field ion interaction -41.073335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51920E-02 rms(broyden)= 0.51917E-02
rms(prec ) = 0.54872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
15.1060 10.5451 3.0962 2.4610 2.4610 2.1906 2.1906 1.2932 1.2932 0.6629
0.6629 1.0311 0.8238 0.8238 0.9472 0.7219 0.7219 0.6326 0.6326 0.6287
0.5192 0.5192 0.0605 0.4289 0.1173 0.3752 0.3752 0.3318 0.3318 0.1677
0.1668 0.1740 0.1757 0.2021 0.2157 0.2924 0.2924 0.2352 0.2390 0.2462
0.2718 0.2603 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.57378602
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402605.52240261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52718889
PAW double counting = 61731.57654576 -60110.30191453
entropy T*S EENTRO = 0.00042565
eigenvalues EBANDS = -2416.82609825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20050945 eV
energy without entropy = -417.20093510 energy(sigma->0) = -417.20065134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7808
total energy-change (2. order) :-0.3406041E-02 (-0.3289956E-05)
number of electron 674.0000009 magnetization 0.0011375
augmentation part 200.1814966 magnetization -0.0109418
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.420497 electrons x Angstroem
Tr[quadrupol] -14399.342408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005173 eV
added-field ion interaction -41.165512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38079E-02 rms(broyden)= 0.38077E-02
rms(prec ) = 0.39983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
15.6480 10.7011 3.3112 2.4495 2.4495 2.2907 2.2907 1.3387 1.3387 1.2122
0.6630 0.6630 0.7898 0.7898 0.9144 0.7874 0.7874 0.7560 0.6504 0.6504
0.5886 0.5267 0.5267 0.0607 0.4278 0.1172 0.3697 0.3697 0.3291 0.1863
0.1677 0.1668 0.1733 0.1757 0.2105 0.3059 0.2890 0.2871 0.2365 0.2376
0.2461 0.2641 0.2641 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.48158598
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402605.67602219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52499469
PAW double counting = 61731.78536513 -60110.51010628
entropy T*S EENTRO = 0.00040888
eigenvalues EBANDS = -2416.58210131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20391549 eV
energy without entropy = -417.20432437 energy(sigma->0) = -417.20405179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7815
total energy-change (2. order) :-0.2791021E-02 (-0.3861464E-05)
number of electron 674.0000009 magnetization -0.0050269
augmentation part 200.1821566 magnetization -0.0058092
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.423122 electrons x Angstroem
Tr[quadrupol] -14399.296668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005238 eV
added-field ion interaction -42.684857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31465E-02 rms(broyden)= 0.31463E-02
rms(prec ) = 0.35258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1560
11.6906 7.9085 3.2491 2.3935 1.4053 1.4053 1.5773 1.3790 1.3790 1.4010
0.7336 0.7336 0.9442 0.9442 0.7318 0.7318 0.6719 0.6719 0.5454 0.5039
0.5039 0.4859 0.0680 0.0919 0.3983 0.3622 0.3379 0.1673 0.1728 0.1762
0.1775 0.1979 0.2900 0.2894 0.2732 0.2631 0.2631 0.2419 0.2466 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.96217611
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402606.08188111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52190734
PAW double counting = 61731.42903687 -60110.15454057
entropy T*S EENTRO = 0.00042205
eigenvalues EBANDS = -2414.65578682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20670651 eV
energy without entropy = -417.20712857 energy(sigma->0) = -417.20684720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7149
total energy-change (2. order) :-0.1180336E-02 (-0.1916373E-05)
number of electron 674.0000009 magnetization 0.0040448
augmentation part 200.1819016 magnetization 0.0045927
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.425016 electrons x Angstroem
Tr[quadrupol] -14399.292453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005285 eV
added-field ion interaction -42.875933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29031E-02 rms(broyden)= 0.29029E-02
rms(prec ) = 0.32219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
11.8033 8.0749 3.4715 2.3859 1.3789 1.3789 1.6262 1.5036 1.3248 1.3248
0.7380 0.7380 1.1572 0.9494 0.7320 0.7320 0.7001 0.7001 0.5562 0.5562
0.5047 0.5047 0.4252 0.0733 0.0897 0.3780 0.3529 0.3322 0.1959 0.1672
0.1728 0.1762 0.1762 0.2271 0.2902 0.2890 0.2585 0.2585 0.2671 0.2409
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.77105380
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402606.25920423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52076635
PAW double counting = 61731.72792731 -60110.45605455
entropy T*S EENTRO = 0.00041807
eigenvalues EBANDS = -2414.28475323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20788685 eV
energy without entropy = -417.20830492 energy(sigma->0) = -417.20802621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6774
total energy-change (2. order) :-0.7019654E-03 (-0.9318717E-06)
number of electron 674.0000009 magnetization 0.0043072
augmentation part 200.1819652 magnetization 0.0031171
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.425409 electrons x Angstroem
Tr[quadrupol] -14399.293452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005294 eV
added-field ion interaction -42.915621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21817E-02 rms(broyden)= 0.21814E-02
rms(prec ) = 0.23711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
12.0266 8.1002 3.7410 2.3212 2.0797 1.4153 1.4153 1.5368 1.3154 1.3154
0.7267 0.7267 1.1902 0.9554 0.7448 0.7448 0.7347 0.7347 0.6519 0.5353
0.5064 0.5064 0.0733 0.0900 0.4203 0.3944 0.3615 0.3580 0.1672 0.1840
0.1723 0.1755 0.1765 0.3137 0.2134 0.2884 0.2820 0.2631 0.2631 0.2488
0.2444 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.73135570
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402606.38117325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52087453
PAW double counting = 61731.75565928 -60110.48447519
entropy T*S EENTRO = 0.00041689
eigenvalues EBANDS = -2414.12320639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20858882 eV
energy without entropy = -417.20900571 energy(sigma->0) = -417.20872778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6120
total energy-change (2. order) :-0.4286718E-03 (-0.6468474E-06)
number of electron 674.0000009 magnetization 0.0030726
augmentation part 200.1820430 magnetization 0.0015490
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.425795 electrons x Angstroem
Tr[quadrupol] -14399.355549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005304 eV
added-field ion interaction -41.684128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18230E-02 rms(broyden)= 0.18227E-02
rms(prec ) = 0.21312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
12.1087 8.1883 3.9797 2.2630 2.2630 1.4818 1.4818 1.5681 1.2690 1.2690
0.7092 0.7092 1.1697 0.9665 0.7534 0.7534 0.8060 0.8060 0.6532 0.5565
0.5565 0.5071 0.5071 0.0742 0.0900 0.4169 0.3881 0.3541 0.3378 0.1671
0.1722 0.1752 0.1777 0.1774 0.2104 0.3068 0.2891 0.2631 0.2631 0.2478
0.2435 0.2397 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.96283927
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402606.46159661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52089220
PAW double counting = 61731.77099016 -60110.50059894
entropy T*S EENTRO = 0.00041519
eigenvalues EBANDS = -2415.27391837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20901749 eV
energy without entropy = -417.20943268 energy(sigma->0) = -417.20915588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.1448503E-03 (-0.2674314E-06)
number of electron 674.0000009 magnetization 0.0061600
augmentation part 200.1821275 magnetization 0.0050108
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.425999 electrons x Angstroem
Tr[quadrupol] -14399.358141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005309 eV
added-field ion interaction -41.704139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14862E-02 rms(broyden)= 0.14858E-02
rms(prec ) = 0.18118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
12.0758 8.0207 4.2895 2.3036 2.2823 1.6095 1.6095 1.4468 1.4468 1.1972
1.1972 0.6837 0.6837 1.1213 0.9439 0.7552 0.7552 0.8005 0.6398 0.6398
0.5630 0.5030 0.5030 0.0750 0.0903 0.4121 0.3968 0.3527 0.3527 0.3285
0.1672 0.1722 0.1784 0.1752 0.1765 0.2092 0.3014 0.2878 0.2733 0.2624
0.2624 0.2497 0.2436 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.94282314
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402606.55100292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52138047
PAW double counting = 61731.74799983 -60110.47765036
entropy T*S EENTRO = 0.00041163
eigenvalues EBANDS = -2415.16508376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20916234 eV
energy without entropy = -417.20957397 energy(sigma->0) = -417.20929955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5069
total energy-change (2. order) :-0.7370465E-04 (-0.3044659E-06)
number of electron 674.0000009 magnetization 0.0025824
augmentation part 200.1821709 magnetization 0.0009384
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.426022 electrons x Angstroem
Tr[quadrupol] -14399.360205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005310 eV
added-field ion interaction -41.706364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11755E-02 rms(broyden)= 0.11750E-02
rms(prec ) = 0.14828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
11.2126 6.7600 4.1873 2.2727 2.2727 1.9484 1.3538 1.1188 1.1188 0.6322
0.6322 0.8542 0.8542 0.9139 0.8043 0.8043 0.8037 0.6376 0.5594 0.5594
0.5262 0.0705 0.4657 0.1011 0.4014 0.3511 0.3325 0.1672 0.1853 0.1767
0.1741 0.2208 0.3044 0.2960 0.2401 0.2461 0.2461 0.2563 0.2692 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.94059705
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402606.64412188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52242022
PAW double counting = 61731.78108670 -60110.51048116
entropy T*S EENTRO = 0.00041167
eigenvalues EBANDS = -2415.07110826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20923604 eV
energy without entropy = -417.20964771 energy(sigma->0) = -417.20937327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.1557045E-04 (-0.4261052E-07)
number of electron 674.0000009 magnetization 0.0040471
augmentation part 200.1822702 magnetization 0.0031433
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.426256 electrons x Angstroem
Tr[quadrupol] -14399.360987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005315 eV
added-field ion interaction -41.729221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10963E-02 rms(broyden)= 0.10958E-02
rms(prec ) = 0.13946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
11.2122 6.6763 4.6438 2.2777 2.2777 1.9686 1.3534 1.1173 1.1173 0.6625
0.6625 1.0917 0.8188 0.8188 0.8489 0.7648 0.7648 0.6242 0.5788 0.5788
0.5269 0.4746 0.0674 0.1008 0.4219 0.3691 0.3478 0.1672 0.1854 0.1741
0.1773 0.3290 0.2227 0.3012 0.2933 0.2343 0.2456 0.2456 0.2669 0.2585
0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.91773430
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402606.67660721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52246934
PAW double counting = 61731.70811890 -60110.43751846
entropy T*S EENTRO = 0.00041223
eigenvalues EBANDS = -2415.01582032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20925161 eV
energy without entropy = -417.20966384 energy(sigma->0) = -417.20938902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3574
total energy-change (2. order) :-0.2228007E-05 (-0.7581000E-07)
number of electron 674.0000009 magnetization 0.0040471
augmentation part 200.1822702 magnetization 0.0031433
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.426167 electrons x Angstroem
Tr[quadrupol] -14399.425236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005313 eV
added-field ion interaction -40.449008 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.19794970
Ewald energy TEWEN = 352614.82132631
-Hartree energ DENC = -402606.69872411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52284170
PAW double counting = 61731.70397127 -60110.43333170
entropy T*S EENTRO = 0.00041165
eigenvalues EBANDS = -2416.27433196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20925384 eV
energy without entropy = -417.20966549 energy(sigma->0) = -417.20939106
--------------------------------------------------------------------------------------------------------
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 -73.6534 2 -73.6400 3 -73.6493 4 -73.6442 5 -73.6578
6 -73.6524 7 -73.6535 8 -73.6546 9 -73.6474 10 -73.6427
11 -73.6480 12 -73.6344 13 -73.6449 14 -73.6289 15 -73.6575
16 -73.6526 17 -74.1603 18 -74.1773 19 -74.1680 20 -74.1626
21 -74.1522 22 -74.1683 23 -74.1683 24 -74.1859 25 -74.1724
26 -74.1626 27 -74.1596 28 -74.1584 29 -74.1670 30 -74.1636
31 -74.1587 32 -74.1815 33 -74.2249 34 -74.1569 35 -74.1930
36 -74.1695 37 -74.1451 38 -74.1514 39 -74.1601 40 -74.1497
41 -74.1787 42 -74.1635 43 -74.1716 44 -74.1734 45 -74.1567
46 -74.1671 47 -74.1762 48 -74.1536 49 -73.8610 50 -73.6033
51 -73.6731 52 -73.6277 53 -73.6833 54 -73.6468 55 -73.6727
56 -73.6598 57 -73.6376 58 -73.6606 59 -73.6490 60 -73.6626
61 -73.6815 62 -73.6783 63 -73.6571 64 -73.6546 65 -40.8158
66 -40.3609 67 -39.5990 68 -39.7153 69 -77.3000 70 -76.0078
71 -77.1585 72 -77.2697 73 -95.3698
E-fermi : 0.0019 XC(G=0): -5.1623 alpha+bet : -5.4438
Fermi energy: 0.0019175897
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8560 1.00000
3 -21.4982 1.00000
4 -20.5407 1.00000
5 -11.0861 1.00000
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320 -0.1296 1.00064
321 -0.1269 1.00082
322 -0.0214 0.85145
323 -0.0182 0.81170
324 0.0257 0.14360
325 0.0274 0.12462
326 0.0318 0.08131
327 0.0372 0.03826
328 0.0397 0.02214
329 0.0431 0.00408
330 0.0455 -0.00633
331 0.0482 -0.01548
332 0.0528 -0.02693
333 0.0594 -0.03452
334 0.0642 -0.03539
335 0.0754 -0.02895
336 0.1015 -0.00822
337 0.1023 -0.00778
338 0.1036 -0.00716
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351 0.3087 -0.00000
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355 0.5778 -0.00000
356 0.5805 -0.00000
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383 2.6098 0.00000
384 2.6289 0.00000
385 2.6589 0.00000
386 2.7355 0.00000
387 2.7442 0.00000
388 2.7556 0.00000
389 3.0785 0.00000
390 3.0853 0.00000
391 3.0915 0.00000
392 3.6698 0.00000
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395 3.7160 0.00000
396 3.7550 0.00000
397 3.8157 0.00000
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399 4.5310 0.00000
400 4.5613 0.00000
401 4.6283 0.00000
402 4.6716 0.00000
403 4.6764 0.00000
404 4.7570 0.00000
405 4.8340 0.00000
406 5.1602 0.00000
407 5.2443 0.00000
408 5.4150 0.00000
409 5.5386 0.00000
410 5.5596 0.00000
411 5.5725 0.00000
412 5.5790 0.00000
413 5.6234 0.00000
414 5.6702 0.00000
415 5.7829 0.00000
416 5.8889 0.00000
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418 6.0152 0.00000
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420 6.0815 0.00000
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422 6.1271 0.00000
423 6.2080 0.00000
424 6.2707 0.00000
425 6.3498 0.00000
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427 6.4921 0.00000
428 6.5475 0.00000
429 6.5738 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70840
E6 (eV) : -19.9367
E8 (eV) : -17.7717
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388290.15411387577.55941************ -407.66383 -74.79398 48.70827
Hartree398577.74360397984.71835************ -253.20904 -42.15775 85.09557
E(xc) -2990.65598 -2991.03941 -3010.40489 -0.56065 -0.12165 -0.16937
Local ************************805015.23569 638.76482 117.31376 -130.72492
n-local 306.52993 308.37372 244.75391 -0.83350 -0.92539 -0.89927
augment 3336.22317 3335.74098 3451.49063 0.87430 -0.07558 -0.53932
Kinetic 9848.23171 9850.79915 10185.88844 21.59848 -1.11285 -2.10473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68227 -39.62721 -26.66319 0.02408 0.01462 -0.02295
-------------------------------------------------------------------------------------
Total -66.49895 -65.13101 2.36998 -1.00533 -1.85883 -0.65673
in kB -34.45025 -33.74158 1.22778 -0.52082 -0.96298 -0.34022
external pressure = -22.32 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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.234E+00 -.838E+00 0.287E+04 -.247E+00 0.810E+00 -.286E+04 0.117E-01 0.304E-01 -.106E+01 -.135E-02 -.914E-03 0.238E-02
0.165E+00 -.203E+01 0.287E+04 -.192E+00 0.202E+01 -.287E+04 0.256E-01 0.110E-01 -.105E+01 0.320E-02 0.863E-03 -.159E-03
0.343E+00 0.578E+00 0.287E+04 -.359E+00 -.531E+00 -.287E+04 0.171E-01 -.457E-01 -.102E+01 0.765E-03 -.101E-02 -.602E-03
-.235E+00 -.146E+01 0.287E+04 0.227E+00 0.145E+01 -.287E+04 0.986E-02 0.460E-02 -.101E+01 -.689E-03 0.517E-03 -.146E-02
0.874E+00 0.290E+00 0.288E+04 -.890E+00 -.239E+00 -.288E+04 0.971E-02 -.559E-01 -.107E+01 0.151E-02 0.102E-02 0.124E-02
-.235E+00 0.236E+00 0.287E+04 0.241E+00 -.287E+00 -.287E+04 -.724E-02 0.449E-01 -.107E+01 0.120E-02 0.102E-02 -.111E-03
0.220E+00 0.213E+01 0.288E+04 -.222E+00 -.213E+01 -.287E+04 -.265E-03 -.437E-02 -.100E+01 -.107E-03 0.449E-03 0.154E-02
0.388E+00 0.361E+00 0.286E+04 -.381E+00 -.379E+00 -.286E+04 0.148E-02 0.147E-01 -.992E+00 -.165E-02 0.681E-03 0.110E-02
0.125E+01 0.185E+01 0.287E+04 -.124E+01 -.184E+01 -.287E+04 -.642E-03 -.402E-02 -.101E+01 -.237E-03 -.123E-02 0.182E-02
0.112E+00 -.218E+01 0.106E+04 -.123E+00 0.219E+01 -.106E+04 0.160E-01 -.882E-02 -.362E+00 -.326E-03 -.134E-02 -.253E-01
-.295E+01 0.254E+00 0.106E+04 0.296E+01 -.209E+00 -.106E+04 -.439E-03 -.436E-01 -.425E+00 0.222E-03 -.273E-02 -.253E-01
-.294E+01 -.372E+01 0.106E+04 0.297E+01 0.373E+01 -.106E+04 -.331E-01 0.190E-02 -.408E+00 -.347E-02 0.122E-02 -.252E-01
0.331E+01 0.113E+01 0.106E+04 -.330E+01 -.111E+01 -.106E+04 -.356E-02 -.164E-01 -.360E+00 0.191E-02 -.399E-02 -.232E-01
0.251E+00 0.946E+00 0.106E+04 -.230E+00 -.948E+00 -.106E+04 -.159E-01 0.144E-03 -.372E+00 -.382E-02 0.320E-02 -.241E-01
0.386E+01 0.445E+01 0.105E+04 -.370E+01 -.439E+01 -.105E+04 -.159E+00 -.507E-01 -.578E+00 -.122E-02 0.160E-03 -.220E-01
-.468E+00 -.294E+01 0.106E+04 0.507E+00 0.296E+01 -.106E+04 -.344E-01 -.930E-02 -.363E+00 -.231E-02 0.189E-02 -.238E-01
-.630E+00 0.225E+01 0.106E+04 0.714E+00 -.221E+01 -.105E+04 -.761E-01 -.306E-01 -.491E+00 0.177E-02 -.257E-02 -.239E-01
-.363E+01 -.350E+00 0.108E+04 0.363E+01 0.360E+00 -.108E+04 0.126E-01 0.378E-02 -.373E+00 -.231E-02 -.117E-03 -.239E-01
-.310E+00 -.596E+01 0.108E+04 0.298E+00 0.591E+01 -.108E+04 0.150E-01 0.629E-01 -.369E+00 -.361E-03 0.142E-02 -.240E-01
0.341E+01 0.111E+01 0.108E+04 -.343E+01 -.112E+01 -.108E+04 0.133E-01 0.245E-01 -.280E+00 0.185E-03 -.130E-02 -.219E-01
0.284E+01 -.405E+01 0.107E+04 -.288E+01 0.401E+01 -.107E+04 0.433E-01 0.375E-01 -.345E+00 0.416E-02 -.105E-02 -.242E-01
-.365E+01 0.409E+01 0.106E+04 0.359E+01 -.409E+01 -.106E+04 0.659E-01 0.301E-02 -.414E+00 0.176E-02 -.172E-03 -.248E-01
0.364E+00 0.925E+00 0.106E+04 -.411E+00 -.945E+00 -.105E+04 0.520E-01 0.179E-01 -.419E+00 0.200E-02 0.214E-02 -.252E-01
0.108E+01 0.647E+01 0.106E+04 -.113E+01 -.649E+01 -.106E+04 0.446E-01 0.237E-01 -.374E+00 -.230E-02 0.258E-02 -.228E-01
-.373E+00 -.273E+01 0.106E+04 0.351E+00 0.269E+01 -.106E+04 0.224E-01 0.418E-01 -.450E+00 0.411E-02 0.708E-03 -.249E-01
0.137E+02 0.181E+02 -.764E+03 -.134E+02 -.180E+02 0.764E+03 -.241E+00 -.104E+00 -.821E-01 -.183E-02 0.420E-03 -.369E-01
0.142E+02 -.603E+01 -.738E+03 -.143E+02 0.602E+01 0.738E+03 0.462E-01 0.264E-01 0.369E+00 0.267E-02 -.369E-02 -.364E-01
0.879E+01 0.848E+01 -.785E+03 -.874E+01 -.847E+01 0.785E+03 -.258E-01 0.108E-01 0.290E+00 0.221E-02 -.255E-02 -.368E-01
0.186E+01 -.515E+01 -.774E+03 -.189E+01 0.514E+01 0.773E+03 0.358E-01 0.150E-01 0.411E+00 0.178E-02 -.339E-02 -.359E-01
0.179E+01 0.148E+02 -.784E+03 -.180E+01 -.148E+02 0.783E+03 0.239E-01 0.348E-01 0.355E+00 -.277E-02 0.408E-02 -.357E-01
-.407E+01 -.452E+01 -.787E+03 0.409E+01 0.453E+01 0.787E+03 -.109E-01 0.459E-02 0.420E+00 -.271E-02 0.187E-02 -.356E-01
0.236E+01 0.612E+01 -.788E+03 -.237E+01 -.616E+01 0.788E+03 0.190E-01 0.546E-01 0.408E+00 -.249E-02 0.338E-02 -.365E-01
0.675E+01 -.531E+01 -.776E+03 -.674E+01 0.538E+01 0.776E+03 -.133E-01 -.626E-01 0.445E+00 0.193E-02 -.810E-03 -.356E-01
-.153E+02 -.936E+01 -.747E+03 0.153E+02 0.935E+01 0.747E+03 0.904E-02 0.358E-01 0.279E+00 -.229E-02 -.659E-03 -.366E-01
-.928E+01 0.136E+02 -.740E+03 0.933E+01 -.136E+02 0.739E+03 -.609E-01 0.873E-01 0.316E+00 -.267E-02 0.733E-03 -.369E-01
-.184E+01 -.106E+02 -.711E+03 0.189E+01 0.106E+02 0.711E+03 -.459E-01 -.300E-01 0.319E+00 -.215E-02 -.101E-02 -.371E-01
-.989E+01 0.514E+01 -.767E+03 0.993E+01 -.529E+01 0.767E+03 -.417E-01 0.163E+00 0.474E+00 0.232E-02 -.212E-02 -.372E-01
-.677E+01 -.143E+02 -.754E+03 0.672E+01 0.145E+02 0.753E+03 0.485E-01 -.127E+00 0.541E+00 -.224E-02 0.227E-02 -.373E-01
-.138E+01 -.634E+00 -.792E+03 0.139E+01 0.646E+00 0.792E+03 -.500E-02 -.428E-02 0.323E+00 0.238E-02 0.589E-03 -.381E-01
0.395E+01 -.161E+02 -.756E+03 -.397E+01 0.162E+02 0.755E+03 0.311E-01 -.915E-01 0.462E+00 0.305E-02 -.244E-03 -.377E-01
-.290E+01 0.720E+01 -.785E+03 0.290E+01 -.721E+01 0.785E+03 -.926E-02 0.115E-01 0.368E+00 0.288E-02 0.121E-02 -.373E-01
0.137E+02 0.512E+02 -.237E+04 -.145E+02 -.520E+02 0.237E+04 0.892E+00 0.813E+00 0.293E+01 -.283E-02 -.379E-03 -.347E-01
0.226E+02 0.604E+02 -.261E+04 -.227E+02 -.608E+02 0.261E+04 0.122E+00 0.436E+00 0.920E+00 -.316E-02 0.709E-03 -.294E-01
0.653E+02 0.488E+02 -.252E+04 -.660E+02 -.494E+02 0.252E+04 0.738E+00 0.581E+00 0.230E+01 -.732E-03 -.215E-02 -.303E-01
-.178E+02 0.653E+02 -.259E+04 0.178E+02 -.655E+02 0.258E+04 -.590E-01 0.275E+00 0.768E+00 -.947E-03 -.222E-04 -.294E-01
0.196E+02 -.774E+02 -.246E+04 -.195E+02 0.782E+02 0.246E+04 -.774E-01 -.762E+00 0.128E+01 -.488E-05 -.570E-03 -.304E-01
0.821E+01 -.212E+02 -.263E+04 -.828E+01 0.213E+02 0.263E+04 0.738E-01 -.133E-01 0.809E+00 0.161E-02 -.460E-03 -.258E-01
0.452E+02 -.327E+02 -.258E+04 -.455E+02 0.329E+02 0.258E+04 0.316E+00 -.229E+00 0.104E+01 0.111E-02 -.195E-02 -.257E-01
0.525E+01 0.871E+01 -.264E+04 -.526E+01 -.874E+01 0.264E+04 0.241E-01 0.453E-01 0.914E+00 -.144E-02 0.825E-03 -.246E-01
0.155E+02 0.220E+02 -.265E+04 -.156E+02 -.222E+02 0.264E+04 0.387E-01 0.132E+00 0.907E+00 0.785E-03 0.352E-03 -.276E-01
0.616E+01 0.106E+02 -.262E+04 -.617E+01 -.107E+02 0.262E+04 0.243E-01 0.315E-01 0.934E+00 0.279E-02 -.228E-02 -.271E-01
-.209E+02 0.198E+02 -.264E+04 0.209E+02 -.199E+02 0.264E+04 -.117E-01 0.114E+00 0.847E+00 0.334E-02 -.413E-03 -.275E-01
-.720E+02 0.179E+02 -.251E+04 0.728E+02 -.181E+02 0.251E+04 -.766E+00 0.205E+00 0.815E+00 0.749E-03 -.710E-03 -.307E-01
-.870E+01 -.140E+02 -.264E+04 0.879E+01 0.141E+02 0.264E+04 -.887E-01 -.107E+00 0.852E+00 -.149E-02 0.289E-02 -.262E-01
-.395E+02 -.767E+02 -.248E+04 0.400E+02 0.773E+02 0.248E+04 -.463E+00 -.669E+00 0.260E+00 -.148E-02 0.177E-02 -.301E-01
-.467E+01 -.416E+02 -.263E+04 0.468E+01 0.417E+02 0.263E+04 0.368E-02 -.116E+00 0.809E+00 0.131E-02 0.155E-02 -.275E-01
-.282E+02 -.279E+02 -.263E+04 0.282E+02 0.280E+02 0.262E+04 -.429E-01 -.239E-01 0.862E+00 0.487E-03 0.528E-03 -.258E-01
-.676E+02 0.646E+02 -.303E+03 0.740E+02 -.707E+02 0.305E+03 -.601E+01 0.569E+01 -.186E+01 0.614E-03 -.144E-03 -.444E-02
-.494E+02 -.797E+02 -.294E+03 0.529E+02 0.860E+02 0.292E+03 -.371E+01 -.643E+01 0.126E+01 0.323E-03 0.105E-02 -.318E-02
-.461E+02 0.207E+02 -.301E+03 0.539E+02 -.230E+02 0.301E+03 -.781E+01 0.235E+01 -.134E+00 -.145E-02 0.415E-03 -.303E-02
0.164E+02 -.939E+02 -.305E+03 -.165E+02 0.102E+03 0.305E+03 0.505E-01 -.806E+01 0.306E+00 -.913E-03 0.727E-03 -.167E-02
0.245E+01 -.926E+00 -.177E+04 -.426E+02 -.177E+01 0.177E+04 0.396E+02 0.300E+01 -.213E+01 -.122E-03 0.355E-02 -.253E-01
0.168E+03 0.128E+02 -.184E+04 -.205E+03 -.401E+02 0.184E+04 0.369E+02 0.273E+02 -.329E+01 -.750E-02 0.193E-02 -.122E-01
-.298E+03 0.652E+02 -.153E+04 0.342E+03 -.675E+02 0.152E+04 -.449E+02 0.225E+01 0.169E+02 0.229E-01 -.104E-02 -.958E-02
0.151E+03 -.218E+03 -.155E+04 -.180E+03 0.260E+03 0.155E+04 0.290E+02 -.418E+02 0.117E+01 -.134E-01 0.206E-01 0.142E-03
0.631E+02 0.224E+03 -.161E+04 -.669E+02 -.230E+03 0.161E+04 0.456E+01 0.581E+01 -.349E+01 -.146E-02 -.486E-02 0.309E-02
-----------------------------------------------------------------------------------------------
-.482E+02 0.921E+01 -.716E+01 0.654E-12 0.142E-12 0.659E-11 0.482E+02 -.923E+01 0.864E+01 -.848E-03 0.220E-01 -.147E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00620 6.36822 0.01864 0.005535 -0.000013 -0.012845
9.62186 8.76786 0.01161 0.003464 -0.003535 -0.000344
8.23746 6.36868 0.01716 -0.005925 -0.005236 -0.036400
6.84868 8.76944 0.01733 -0.003861 -0.001685 -0.022537
12.39267 3.96610 0.02142 0.004627 -0.007148 -0.016284
11.00952 1.56442 0.02797 -0.003384 -0.004107 -0.016094
9.62290 3.96599 0.01975 -0.000588 -0.007316 -0.027172
2.69562 1.56812 0.02517 -0.003072 0.001816 -0.006928
15.16288 8.76790 0.02023 0.001443 -0.001500 -0.016704
13.77512 6.36783 0.01460 0.002023 0.000453 -0.013199
12.39177 8.76619 0.01784 0.001781 -0.004188 -0.001761
5.46192 6.36846 0.01120 -0.004018 -0.003324 -0.029287
8.23499 1.56209 0.02378 0.000050 -0.005053 -0.013663
6.85054 3.96413 0.01489 -0.003066 -0.003279 -0.016544
5.46288 1.56498 0.02839 0.006686 -0.001764 0.005764
4.07701 3.96406 0.02312 0.000899 -0.000830 -0.013072
12.39282 7.16389 2.31609 0.004459 -0.000165 0.004401
11.01121 4.76239 2.31361 0.010804 -0.000782 -0.026285
9.62545 7.16648 2.31190 -0.001235 0.008414 -0.022736
13.78033 4.76315 2.31283 0.013303 0.005467 -0.001632
11.00986 9.56325 2.31908 0.001392 0.001742 0.007372
4.09066 2.36863 2.33701 0.002061 0.012517 -0.000690
8.24199 9.57120 2.30947 0.002026 0.015679 -0.009200
12.40559 2.36520 2.32397 0.009456 0.007005 -0.004839
8.23958 4.76026 2.30435 0.005105 0.013563 -0.038469
6.84991 7.16589 2.29890 0.002916 0.010674 -0.029063
5.46700 4.76126 2.30428 -0.005154 0.007212 0.002361
15.16274 7.16321 2.30533 0.004434 0.000979 -0.007630
9.62407 2.36091 2.31532 0.008202 -0.001388 -0.026205
13.77706 9.56502 2.32161 0.006329 -0.000353 -0.010486
6.85081 2.36411 2.32195 -0.004129 0.003056 -0.007394
16.55259 9.56761 2.31976 0.004717 0.002853 -0.012884
5.47471 3.16715 4.59488 0.021616 0.031625 0.020441
4.07545 5.56178 4.55139 0.017286 0.007710 0.006642
2.70167 3.16181 4.59160 0.030837 0.018437 0.009865
12.39214 5.55665 4.57186 0.010429 0.005777 -0.015081
6.84761 0.76029 4.58650 0.008995 0.010747 -0.015765
11.00880 7.96290 4.57967 0.005508 0.016850 -0.017981
4.08156 0.76495 4.58514 0.006191 0.016411 -0.008768
13.78153 7.96985 4.57013 0.006521 -0.001834 -0.007687
9.63342 5.55979 4.55841 0.003891 0.021646 -0.052978
8.24858 3.15283 4.55862 -0.012092 0.029568 -0.036086
6.86057 5.57104 4.53377 0.008227 -0.004015 0.002946
11.02376 3.14704 4.56704 0.004519 0.018118 -0.037450
8.23613 7.98737 4.54868 0.003961 0.006584 -0.031027
1.31377 0.76807 4.58498 0.006670 0.009209 -0.020958
5.46585 7.97939 4.55543 0.005866 -0.005945 -0.022578
9.62670 0.76238 4.58312 0.000997 0.009621 -0.025750
6.84374 3.96056 6.81196 0.034264 -0.010829 0.050739
5.45735 1.54610 6.89369 0.016139 0.027503 -0.003916
4.05112 3.97598 6.87874 0.048256 0.026382 0.060959
8.23943 1.55068 6.87540 0.017754 0.026259 -0.019190
5.46979 6.39542 6.79327 0.024834 -0.002457 0.032019
15.16420 8.76645 6.88527 0.009198 0.017909 -0.023923
13.76620 6.37608 6.84580 0.025687 0.008226 0.023604
12.39349 8.76222 6.88738 0.013440 0.021643 -0.009427
2.69131 1.55828 6.89543 0.013115 0.016181 -0.005673
12.39264 3.96014 6.88507 0.011743 0.018006 -0.027243
11.01210 1.55574 6.89074 -0.002923 0.021427 -0.020912
9.66180 3.95697 6.82569 0.002462 0.030565 -0.045982
9.62904 8.77387 6.88411 -0.004896 0.000008 -0.031672
8.27230 6.41028 6.79922 -0.014868 -0.021459 0.023930
6.85584 8.77479 6.87948 0.011478 -0.003400 -0.044507
11.01643 6.36572 6.88376 -0.003161 0.017541 -0.046542
8.21700 3.83947 9.25718 0.361849 -0.379323 -0.026538
8.02496 5.32250 8.87576 -0.242401 -0.079413 -0.084046
5.55648 4.75995 9.41880 0.050675 0.021681 -0.002317
4.63431 5.99607 9.36195 -0.107012 -0.125771 -0.045210
7.51784 4.48098 9.04815 -0.548894 0.309371 -0.018696
4.61078 5.01622 9.40388 -0.052669 -0.047203 0.145903
8.76770 3.86465 11.24307 -0.605083 -0.014588 0.588750
6.63528 5.10107 11.74846 -0.001966 0.269026 0.103666
7.41194 3.88784 11.80566 0.746281 -0.377557 0.098883
-----------------------------------------------------------------------------------
total drift: 0.000211 -0.000732 0.007634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9176542291 eV
energy without entropy= -454.9180658750 energy(sigma->0) = -454.91779144
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.201 7.791
16 0.376 0.214 7.201 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.275 7.197 7.838
26 0.366 0.274 7.198 7.838
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.198 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.195 7.835
33 0.367 0.277 7.187 7.832
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.836
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.275 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.368 0.276 7.200 7.843
44 0.367 0.275 7.199 7.841
45 0.367 0.274 7.202 7.842
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.197 7.839
48 0.365 0.273 7.199 7.838
49 0.360 0.229 7.199 7.787
50 0.374 0.212 7.210 7.795
51 0.361 0.212 7.206 7.779
52 0.375 0.213 7.209 7.797
53 0.376 0.219 7.217 7.812
54 0.375 0.215 7.203 7.794
55 0.377 0.217 7.206 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.216 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.378 0.218 7.217 7.813
61 0.377 0.218 7.199 7.794
62 0.383 0.223 7.220 7.827
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.203 7.795
65 1.173 0.656 0.366 2.196
66 1.142 0.633 0.342 2.117
67 1.172 0.653 0.351 2.176
68 1.173 0.626 0.348 2.147
69 0.148 0.641 0.000 0.789
70 0.148 0.637 0.000 0.785
71 0.155 0.621 0.000 0.777
72 0.156 0.622 0.000 0.778
73 0.522 0.697 0.109 1.328
--------------------------------------------------
tot 29.49 21.44 462.38 513.31
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 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6501.818
User time (sec): 5383.112
System time (sec): 1118.707
Elapsed time (sec): 6504.743
Maximum memory used (kb): 212248.
Average memory used (kb): N/A
Minor page faults: 261184
Major page faults: 0
Voluntary context switches: 3267