./iterations/neb0_image03_iter52_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 2024.09.22 08:01:59
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 2 2.77 10 2.77 7 2.77 5 2.77 11 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.79 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.78 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 10 2.78 27 2.79 26 2.79
28 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 3 2.77 16 2.77 12 2.77 27 2.78 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 36 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 25 2.77 20 2.77 29 2.77 24 2.77 19 2.77 17 2.77
44 2.78 7 2.79 5 2.79 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 38 2.77 21 2.77 18 2.77 23 2.77 26 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.78
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 17 2.77 39 2.77 37 2.77 19 2.77 23 2.77 22 2.77 31 2.77
38 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.75 35 2.77 27 2.77 23 2.77 31 2.77 21 2.77 39 2.77 24 2.77
20 2.78 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.79 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.77
22 2.77 6 2.79 8 2.80 5 2.80
25 0.495 0.495 0.080- 43 2.74 41 2.76 42 2.77 18 2.77 29 2.77 31 2.77 27 2.78 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 47 2.77 27 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 34 2.76 22 2.77 33 2.77 20 2.77 31 2.77 26 2.77 28 2.77
25 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 40 2.77 32 2.77 17 2.77 26 2.77 20 2.77 30 2.77 47 2.77
27 2.77 9 2.79 12 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.74 44 2.76 31 2.77 30 2.77 25 2.77 32 2.77 18 2.77 24 2.77
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 17 2.77 32 2.77 28 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.75 42 2.76 30 2.77 29 2.77 25 2.77 22 2.77 21 2.77 27 2.77
37 2.77 13 2.79 15 2.80 14 2.80
32 0.995 0.996 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77
23 2.78 9 2.80 6 2.80 4 2.80
33 0.328 0.328 0.157- 49 2.74 22 2.75 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78
43 2.78 51 2.79 42 2.79 50 2.83
34 0.077 0.579 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.78 40 2.78 33 2.78 53 2.78
43 2.78 47 2.78 51 2.80 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.78
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 55 2.77 20 2.77 38 2.77 34 2.77 35 2.77
44 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.76 33 2.77 30 2.77 21 2.77 38 2.77 39 2.77 42 2.77 31 2.77
48 2.78 52 2.79 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 19 2.77 37 2.77 17 2.77 40 2.77 21 2.77 36 2.77 45 2.77
39 2.77 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 45 2.75 33 2.76 21 2.77 37 2.77 35 2.77 46 2.77 22 2.77 23 2.77
38 2.77 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 25 2.76 19 2.76 38 2.77 42 2.78 43 2.78
44 2.78 60 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.74 49 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.78
60 2.78 33 2.79 43 2.79 52 2.81
43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.78 49 2.78 41 2.78 34 2.78 53 2.78
33 2.78 45 2.79 42 2.79 62 2.79
44 0.829 0.327 0.158- 35 2.75 24 2.76 46 2.76 60 2.76 29 2.76 48 2.77 42 2.77 36 2.77
18 2.78 41 2.78 58 2.80 59 2.82
45 0.327 0.831 0.157- 23 2.75 62 2.75 39 2.75 46 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.75 44 2.76 35 2.76 32 2.76 47 2.77 48 2.77 39 2.77 24 2.77
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 40 2.77 45 2.77 26 2.77 28 2.77
43 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.078 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.74 42 2.75 50 2.77 52 2.77 43 2.78 53 2.79 51 2.79 60 2.80
62 2.83
50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 37 2.80 39 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.79 55 2.79 49 2.79 34 2.80
53 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79
42 2.81
53 0.161 0.663 0.235- 47 2.75 54 2.77 63 2.77 34 2.78 43 2.78 49 2.79 55 2.79 62 2.80
51 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 50 2.77 58 2.78 46 2.79 39 2.81
35 2.82
58 0.911 0.412 0.237- 60 2.74 51 2.75 64 2.77 59 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.411 0.235- 58 2.74 59 2.76 44 2.76 64 2.77 42 2.78 41 2.78 52 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.15 61 2.74 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.535 0.421 0.332- 69 1.04 71 1.49 66 1.68 73 1.91
66 0.464 0.569 0.301- 69 1.00 65 1.68 62 2.15
67 0.250 0.501 0.328- 70 0.98 68 1.57
68 0.107 0.641 0.327- 70 0.97 67 1.57
69 0.444 0.503 0.319- 66 1.00 65 1.04
70 0.153 0.543 0.318- 68 0.97 67 0.98
71 0.587 0.341 0.375- 65 1.49
72 0.350 0.457 0.401-
73 0.468 0.473 0.393- 65 1.91
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660683630 0.662981220 0.000845990
0.411018490 0.912930460 0.000669730
0.410982360 0.663103940 0.000912120
0.160786290 0.912946840 0.001012390
0.910679690 0.413000740 0.000942340
0.911096310 0.162740580 0.001271990
0.660903930 0.412957430 0.000996170
0.160999700 0.163053110 0.000915820
0.910782200 0.913011550 0.001159560
0.910506650 0.663113820 0.000723940
0.660717700 0.912969590 0.000851820
0.160924750 0.663021860 0.000756300
0.660889290 0.162823010 0.001085050
0.411202890 0.412732840 0.000935180
0.410939700 0.162743910 0.000956870
0.160923550 0.412745020 0.000754690
0.744230510 0.745936770 0.079817160
0.744538290 0.495637740 0.079894360
0.494671220 0.745964940 0.079827730
0.994249670 0.495783180 0.079562560
0.494644160 0.995782050 0.079990560
0.244866180 0.245808090 0.079956810
0.244636420 0.996155160 0.079662270
0.994679050 0.245718340 0.080060430
0.494904870 0.495436630 0.079770750
0.244398590 0.745820480 0.079697580
0.244503650 0.495564680 0.079342460
0.994333660 0.745819460 0.079740930
0.744636320 0.245560950 0.080078700
0.744251710 0.995952830 0.080126440
0.494829430 0.245610960 0.080025850
0.994501710 0.995612520 0.080370150
0.328142420 0.327873860 0.157061390
0.077454600 0.578532920 0.156522650
0.077456880 0.328193470 0.157444380
0.827598190 0.578360910 0.157406270
0.577896270 0.078597550 0.157930970
0.578051670 0.828687140 0.157757440
0.327947770 0.078825110 0.157769600
0.827526410 0.829545720 0.157531590
0.578874680 0.578514670 0.157150130
0.579776380 0.327579710 0.157244690
0.328100750 0.579050670 0.156320330
0.829436670 0.327408650 0.157604130
0.326863550 0.831197060 0.156859800
0.078044100 0.078756840 0.157942970
0.077740470 0.829291260 0.157684100
0.828501260 0.078391990 0.158080810
0.411600570 0.410367560 0.233961400
0.411773340 0.160436760 0.237261310
0.159700400 0.410415040 0.235136470
0.662189600 0.160590440 0.236773910
0.160959670 0.662708840 0.234577300
0.911098740 0.911670860 0.237352700
0.909057090 0.662642840 0.235458670
0.661053540 0.911735330 0.237178110
0.161216550 0.160972120 0.237107620
0.911146900 0.411503020 0.237070400
0.911721960 0.161103740 0.237433170
0.663966380 0.411063880 0.235316790
0.411361390 0.912858940 0.237042430
0.411647290 0.665972480 0.234198570
0.161150660 0.912771710 0.237191420
0.661587280 0.661960480 0.237186760
0.535215500 0.420806760 0.331675130
0.463652680 0.569478600 0.301046770
0.249740910 0.500787260 0.328371420
0.107018860 0.640600760 0.327014510
0.444463410 0.503425580 0.318536220
0.152749010 0.543159400 0.317974890
0.587322690 0.340975300 0.375303140
0.350166080 0.457043380 0.401358490
0.468279040 0.473420180 0.393227820
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66068363 0.66298122 0.00084599
0.41101849 0.91293046 0.00066973
0.41098236 0.66310394 0.00091212
0.16078629 0.91294684 0.00101239
0.91067969 0.41300074 0.00094234
0.91109631 0.16274058 0.00127199
0.66090393 0.41295743 0.00099617
0.16099970 0.16305311 0.00091582
0.91078220 0.91301155 0.00115956
0.91050665 0.66311382 0.00072394
0.66071770 0.91296959 0.00085182
0.16092475 0.66302186 0.00075630
0.66088929 0.16282301 0.00108505
0.41120289 0.41273284 0.00093518
0.41093970 0.16274391 0.00095687
0.16092355 0.41274502 0.00075469
0.74423051 0.74593677 0.07981716
0.74453829 0.49563774 0.07989436
0.49467122 0.74596494 0.07982773
0.99424967 0.49578318 0.07956256
0.49464416 0.99578205 0.07999056
0.24486618 0.24580809 0.07995681
0.24463642 0.99615516 0.07966227
0.99467905 0.24571834 0.08006043
0.49490487 0.49543663 0.07977075
0.24439859 0.74582048 0.07969758
0.24450365 0.49556468 0.07934246
0.99433366 0.74581946 0.07974093
0.74463632 0.24556095 0.08007870
0.74425171 0.99595283 0.08012644
0.49482943 0.24561096 0.08002585
0.99450171 0.99561252 0.08037015
0.32814242 0.32787386 0.15706139
0.07745460 0.57853292 0.15652265
0.07745688 0.32819347 0.15744438
0.82759819 0.57836091 0.15740627
0.57789627 0.07859755 0.15793097
0.57805167 0.82868714 0.15775744
0.32794777 0.07882511 0.15776960
0.82752641 0.82954572 0.15753159
0.57887468 0.57851467 0.15715013
0.57977638 0.32757971 0.15724469
0.32810075 0.57905067 0.15632033
0.82943667 0.32740865 0.15760413
0.32686355 0.83119706 0.15685980
0.07804410 0.07875684 0.15794297
0.07774047 0.82929126 0.15768410
0.82850126 0.07839199 0.15808081
0.41160057 0.41036756 0.23396140
0.41177334 0.16043676 0.23726131
0.15970040 0.41041504 0.23513647
0.66218960 0.16059044 0.23677391
0.16095967 0.66270884 0.23457730
0.91109874 0.91167086 0.23735270
0.90905709 0.66264284 0.23545867
0.66105354 0.91173533 0.23717811
0.16121655 0.16097212 0.23710762
0.91114690 0.41150302 0.23707040
0.91172196 0.16110374 0.23743317
0.66396638 0.41106388 0.23531679
0.41136139 0.91285894 0.23704243
0.41164729 0.66597248 0.23419857
0.16115066 0.91277171 0.23719142
0.66158728 0.66196048 0.23718676
0.53521550 0.42080676 0.33167513
0.46365268 0.56947860 0.30104677
0.24974091 0.50078726 0.32837142
0.10701886 0.64060076 0.32701451
0.44446341 0.50342558 0.31853622
0.15274901 0.54315940 0.31797489
0.58732269 0.34097530 0.37530314
0.35016608 0.45704338 0.40135849
0.46827904 0.47342018 0.39322782
position of ions in cartesian coordinates (Angst):
11.00013548 6.36563834 0.02457805
9.61770419 8.76553508 0.01945727
8.23240299 6.36681664 0.02649929
6.84349584 8.76569235 0.02941237
12.38606246 3.96544165 0.02737725
11.00337699 1.56255961 0.03695438
9.61658373 3.96502581 0.02894114
2.68886407 1.56556038 0.02660678
15.15898353 8.76631367 0.03368801
13.77063315 6.36691151 0.02103220
12.38631105 8.76591079 0.02474743
5.45958449 6.36602855 0.02197234
8.22981396 1.56335106 0.03152332
6.84692850 3.96286940 0.02716923
5.45820959 1.56259158 0.02779938
4.07217423 3.96298635 0.02192556
12.38627118 7.16213908 2.31888100
11.00216354 4.75888382 2.32112385
9.61958868 7.16240955 2.31918809
13.77149465 4.76028027 2.31148426
11.00413714 9.56103764 2.32391869
4.07743130 2.36013533 2.32293817
8.23439487 9.56462007 2.31438107
12.39003340 2.35927360 2.32594858
8.23338816 4.75695286 2.31753268
6.84404048 7.16102252 2.31540692
5.45792494 4.75818233 2.30508982
15.15848927 7.16101272 2.31666634
9.61696240 2.35776241 2.32647937
13.77245756 9.56267739 2.32786633
6.84765585 2.35824258 2.32494395
16.54506757 9.55940989 2.33494670
5.45563400 3.14809281 4.56301218
4.06579921 5.55480491 4.54736049
2.67808045 3.15116156 4.57413897
12.38161197 5.55315335 4.57303178
6.84277916 0.75465724 4.58827558
11.00258563 7.95666977 4.58323411
4.07288683 0.75684217 4.58358739
13.77324639 7.96491346 4.57667263
9.62489187 5.55462969 4.56559029
8.24384371 3.14526852 4.56833749
6.84755790 5.55977611 4.54148260
11.01085389 3.14362608 4.57878009
8.23160191 7.98076886 4.55715551
1.30185161 0.75618667 4.58862421
5.45903475 7.96247025 4.58110341
9.62007188 0.75268355 4.59262879
6.83822572 3.94015908 6.79714294
5.45466250 1.54043940 6.89301329
4.04569716 3.94061496 6.83128156
8.23185423 1.54191496 6.87885314
5.45823643 6.36302308 6.81503632
15.15506093 8.75344098 6.89566839
13.75195117 6.36238937 6.84064225
12.38319241 8.75405999 6.89059613
2.67973240 1.54557968 6.88854822
12.38293984 3.95106124 6.88746689
11.00123977 1.54684343 6.89800623
9.64004001 3.94684482 6.83652029
9.62110942 8.76484838 6.88665430
8.25567660 6.39435903 6.80403330
6.84656475 8.76401083 6.89098281
11.00449573 6.35583767 6.89084743
8.26660115 4.04039144 9.63596247
8.29734619 5.46786953 8.74613474
5.54494102 4.80832713 9.53998172
4.73764510 6.15075154 9.50056022
7.71843512 4.83365905 9.25424544
4.70448942 5.21516477 9.23793745
8.40176666 3.27388677 10.90346138
6.41585277 4.38831867 11.66043214
7.81614320 4.54556111 11.42421657
--------------------------------------------------------------------------------------------------------
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 4614 (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 : 9000
total energy-change (2. order) : 0.4230346E+04 (-0.2538990E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14416.895434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006167 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845926
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404548.04154167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31276658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00470204
eigenvalues EBANDS = 2469.59633729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.34618983 eV
energy without entropy = 4230.34148779 energy(sigma->0) = 4230.34462248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4333988E+04 (-0.3932251E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14416.895434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006167 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845926
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404548.04154167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31276658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00245753
eigenvalues EBANDS = -1864.38403621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.64134322 eV
energy without entropy = -103.63888570 energy(sigma->0) = -103.64052405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3227643E+03 (-0.3019821E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14416.895434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006167 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845926
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404548.04154167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31276658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01109744
eigenvalues EBANDS = -2187.16190437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.40565641 eV
energy without entropy = -426.41675386 energy(sigma->0) = -426.40935556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8503129E+01 (-0.8404407E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14416.895434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006167 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845926
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404548.04154167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31276658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01122744
eigenvalues EBANDS = -2195.66516335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90878541 eV
energy without entropy = -434.92001285 energy(sigma->0) = -434.91252789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2900585E+00 (-0.2892640E+00)
number of electron 674.0000009 magnetization 69.8711197
augmentation part 188.3261610 magnetization 53.6409608
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14416.895434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99927E+01 rms(broyden)= 0.99923E+01
rms(prec ) = 0.10069E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845926
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404548.04154167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31276658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01134028
eigenvalues EBANDS = -2195.95533472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19884393 eV
energy without entropy = -435.21018421 energy(sigma->0) = -435.20262402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4716240E+02 (-0.1117368E+02)
number of electron 674.0000010 magnetization 67.2112746
augmentation part 199.3633936 magnetization 50.2142844
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.847713 electrons x Angstroem
Tr[quadrupol] -14403.678997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021024 eV
added-field ion interaction 7.186014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73505E+01 rms(broyden)= 0.73500E+01
rms(prec ) = 0.79042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.81728269
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403710.62545307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.06467329
PAW double counting = 52098.40090706 -50390.50074130
entropy T*S EENTRO = 0.00779087
eigenvalues EBANDS = -2908.16444647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.03644429 eV
energy without entropy = -388.04423516 energy(sigma->0) = -388.03904125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11380
total energy-change (2. order) :-0.4291665E+03 (-0.4610884E+02)
number of electron 674.0000009 magnetization 65.7055874
augmentation part 181.1867776 magnetization 47.0152577
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.484127 electrons x Angstroem
Tr[quadrupol] -14409.041531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.230018 eV
added-field ion interaction -325.813452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15455E+02 rms(broyden)= 0.15455E+02
rms(prec ) = 0.20721E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5925
1.0490 0.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1026.60882233
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404474.26985396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.13093840
PAW double counting = 55962.46330671 -54287.11358355
entropy T*S EENTRO = 0.00238793
eigenvalues EBANDS = -2198.98846639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -817.20290590 eV
energy without entropy = -817.20529383 energy(sigma->0) = -817.20370188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9992
total energy-change (2. order) : 0.3187975E+03 (-0.1123065E+02)
number of electron 674.0000010 magnetization 62.8435649
augmentation part 195.5286175 magnetization 50.9936297
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.103112 electrons x Angstroem
Tr[quadrupol] -14417.333702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.129400 eV
added-field ion interaction 93.126991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92239E+01 rms(broyden)= 0.92236E+01
rms(prec ) = 0.10312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6185
1.3776 0.3156 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.64988401
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404243.26004563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.96778489
PAW double counting = 57952.30506895 -56301.43583125
entropy T*S EENTRO = -0.00674456
eigenvalues EBANDS = -2506.58909887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.40543981 eV
energy without entropy = -498.39869526 energy(sigma->0) = -498.40319163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.6460811E+02 (-0.6632789E+01)
number of electron 674.0000010 magnetization 60.2534362
augmentation part 199.6213888 magnetization 50.5409951
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.646124 electrons x Angstroem
Tr[quadrupol] -14395.230201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012214 eV
added-field ion interaction -22.827352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63940E+01 rms(broyden)= 0.63938E+01
rms(prec ) = 0.87178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
1.6619 0.6784 0.3639 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.81272715
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403615.79818955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.60824507
PAW double counting = 60756.85921832 -59136.16633876
entropy T*S EENTRO = -0.01060521
eigenvalues EBANDS = -2928.06592595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.79732629 eV
energy without entropy = -433.78672108 energy(sigma->0) = -433.79379122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) : 0.5221487E+02 (-0.3880995E+01)
number of electron 674.0000010 magnetization 57.9815312
augmentation part 199.6054279 magnetization 42.7247502
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.469312 electrons x Angstroem
Tr[quadrupol] -14429.925306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.178386 eV
added-field ion interaction -65.137397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33429E+01 rms(broyden)= 0.33427E+01
rms(prec ) = 0.49175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
1.6742 0.7233 0.7233 0.3319 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.33650940
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404403.92016915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.70849093
PAW double counting = 61072.32464591 -59444.30777490
entropy T*S EENTRO = -0.00751866
eigenvalues EBANDS = -2056.68018144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58245527 eV
energy without entropy = -381.57493660 energy(sigma->0) = -381.57994905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.1050881E+02 (-0.2198669E+01)
number of electron 674.0000010 magnetization 56.4064257
augmentation part 200.2208167 magnetization 40.7131146
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.651487 electrons x Angstroem
Tr[quadrupol] -14438.299764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012417 eV
added-field ion interaction -28.848200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49959E+01 rms(broyden)= 0.49955E+01
rms(prec ) = 0.66775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
2.1035 0.7174 0.4886 0.4886 0.1223 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.79167546
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404517.06154635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.87071342
PAW double counting = 61513.90602539 -59887.29906241
entropy T*S EENTRO = 0.01437452
eigenvalues EBANDS = -1988.27698486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.09126219 eV
energy without entropy = -392.10563671 energy(sigma->0) = -392.09605370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9939
total energy-change (2. order) : 0.2070368E+02 (-0.5848447E+00)
number of electron 674.0000010 magnetization 55.3960910
augmentation part 200.5108730 magnetization 39.8412164
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.553841 electrons x Angstroem
Tr[quadrupol] -14432.636152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008974 eV
added-field ion interaction -24.524378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26054E+01 rms(broyden)= 0.26053E+01
rms(prec ) = 0.32249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6618
2.0240 0.6097 0.6097 0.4953 0.4953 0.1221 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.11894074
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404415.22317686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44781560
PAW double counting = 62291.74244173 -60674.31887383
entropy T*S EENTRO = -0.00366830
eigenvalues EBANDS = -2064.11459943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.38757771 eV
energy without entropy = -371.38390941 energy(sigma->0) = -371.38635494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.1087713E+01 (-0.2173464E+00)
number of electron 674.0000010 magnetization 54.3347435
augmentation part 200.9797303 magnetization 37.7251763
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.145180 electrons x Angstroem
Tr[quadrupol] -14425.776875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000617 eV
added-field ion interaction -5.129145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17286E+01 rms(broyden)= 0.17285E+01
rms(prec ) = 0.21147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
2.0482 0.5568 0.5568 0.5554 0.5554 0.1222 0.3403 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.52253136
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404251.39561674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25401408
PAW double counting = 62197.28250195 -60579.57065866
entropy T*S EENTRO = -0.00676979
eigenvalues EBANDS = -2245.34940955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.29986473 eV
energy without entropy = -370.29309494 energy(sigma->0) = -370.29760814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3818299E+01 (-0.1629256E+00)
number of electron 674.0000010 magnetization 52.3707903
augmentation part 200.9911959 magnetization 36.6657983
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.086816 electrons x Angstroem
Tr[quadrupol] -14421.054171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction 3.067176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13210E+01 rms(broyden)= 0.13209E+01
rms(prec ) = 0.14292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
2.1003 0.7573 0.7573 0.4982 0.4982 0.4886 0.1222 0.2626 0.3264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.71924799
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404157.20764904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.61661247
PAW double counting = 62286.96070164 -60669.94191738
entropy T*S EENTRO = -0.01204960
eigenvalues EBANDS = -2347.21665227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.11816356 eV
energy without entropy = -374.10611396 energy(sigma->0) = -374.11414702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.6473027E+01 (-0.1745217E+00)
number of electron 674.0000010 magnetization 50.2241670
augmentation part 201.0599879 magnetization 34.5426258
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.354494 electrons x Angstroem
Tr[quadrupol] -14415.103610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003676 eV
added-field ion interaction 10.408793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13212E+01 rms(broyden)= 0.13211E+01
rms(prec ) = 0.15379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
2.1190 0.9153 0.9153 0.6231 0.6231 0.5350 0.5350 0.1222 0.2596 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.05740952
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404047.93382090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.11819520
PAW double counting = 62412.32322793 -60795.86661186
entropy T*S EENTRO = -0.01019150
eigenvalues EBANDS = -2465.24294132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.59119030 eV
energy without entropy = -380.58099880 energy(sigma->0) = -380.58779313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10697
total energy-change (2. order) :-0.5009656E+01 (-0.1684623E+00)
number of electron 674.0000010 magnetization 47.9991886
augmentation part 200.8178966 magnetization 32.7825136
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.405977 electrons x Angstroem
Tr[quadrupol] -14413.727852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004822 eV
added-field ion interaction 21.610734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14123E+01 rms(broyden)= 0.14123E+01
rms(prec ) = 0.17381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
2.2076 0.9584 0.9584 0.7905 0.6890 0.6890 0.1222 0.3754 0.3600 0.2850
0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.25820424
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404033.73779500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.56066214
PAW double counting = 62375.68731265 -60757.17203484
entropy T*S EENTRO = -0.00672440
eigenvalues EBANDS = -2495.15401409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60084667 eV
energy without entropy = -385.59412227 energy(sigma->0) = -385.59860521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10669
total energy-change (2. order) :-0.3122352E+01 (-0.1182961E+00)
number of electron 674.0000010 magnetization 46.1395455
augmentation part 200.4992097 magnetization 30.8793258
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.438472 electrons x Angstroem
Tr[quadrupol] -14413.687920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005625 eV
added-field ion interaction 16.799315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11983E+01 rms(broyden)= 0.11982E+01
rms(prec ) = 0.15192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
2.3332 1.1228 1.1228 0.7124 0.7124 0.8007 0.4334 0.4334 0.1222 0.2806
0.2457 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.44598333
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404058.88283190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.63187334
PAW double counting = 62370.64995787 -60750.68171492
entropy T*S EENTRO = -0.00586365
eigenvalues EBANDS = -2467.84414571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.72319901 eV
energy without entropy = -388.71733536 energy(sigma->0) = -388.72124446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10726
total energy-change (2. order) :-0.2836378E+01 (-0.8560352E-01)
number of electron 674.0000010 magnetization 43.4473666
augmentation part 200.3418084 magnetization 28.8727404
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.480174 electrons x Angstroem
Tr[quadrupol] -14413.895381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006745 eV
added-field ion interaction 14.099060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10531E+01 rms(broyden)= 0.10531E+01
rms(prec ) = 0.13166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
2.3728 1.8128 0.7519 0.7519 0.9218 0.7181 0.4915 0.4915 0.1222 0.3365
0.2539 0.2539 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.74460674
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404071.51175309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.55836779
PAW double counting = 62368.66989364 -60748.34496942
entropy T*S EENTRO = -0.01002519
eigenvalues EBANDS = -2453.62923992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.55957681 eV
energy without entropy = -391.54955161 energy(sigma->0) = -391.55623508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11387
total energy-change (2. order) :-0.4040118E+01 (-0.1200405E+00)
number of electron 674.0000010 magnetization 41.8387745
augmentation part 200.3178869 magnetization 28.4165837
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.553840 electrons x Angstroem
Tr[quadrupol] -14413.579382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008974 eV
added-field ion interaction 27.829272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79020E+00 rms(broyden)= 0.79019E+00
rms(prec ) = 0.93767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
2.3780 1.9742 0.7915 0.7915 0.8178 0.8178 0.5141 0.5141 0.1222 0.3246
0.3246 0.2801 0.2193 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.47259076
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404055.50273323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.41954389
PAW double counting = 62278.99652442 -60657.99767533
entropy T*S EENTRO = -0.01061496
eigenvalues EBANDS = -2484.94087264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.59969445 eV
energy without entropy = -395.58907949 energy(sigma->0) = -395.59615613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10649
total energy-change (2. order) :-0.2319962E+01 (-0.3762869E-01)
number of electron 674.0000010 magnetization 40.1052545
augmentation part 200.4124193 magnetization 27.3622299
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.614574 electrons x Angstroem
Tr[quadrupol] -14412.970021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011050 eV
added-field ion interaction 36.382000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71583E+00 rms(broyden)= 0.71583E+00
rms(prec ) = 0.82708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
2.5131 1.9054 0.8395 0.8395 0.8540 0.8540 0.5283 0.5283 0.3737 0.3737
0.1222 0.2889 0.2453 0.2453 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.02324255
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404030.80284327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.51813729
PAW double counting = 62216.87017354 -60595.67186302
entropy T*S EENTRO = -0.01490746
eigenvalues EBANDS = -2518.80513829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.91965602 eV
energy without entropy = -397.90474856 energy(sigma->0) = -397.91468687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) :-0.1707649E+01 (-0.3464019E-01)
number of electron 674.0000010 magnetization 35.6380811
augmentation part 200.4758460 magnetization 23.6090663
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.693910 electrons x Angstroem
Tr[quadrupol] -14412.246801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014087 eV
added-field ion interaction 39.008251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71107E+00 rms(broyden)= 0.71106E+00
rms(prec ) = 0.81499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7686
2.9411 1.9180 1.0466 1.0466 0.7639 0.7639 0.7176 0.7176 0.5052 0.5052
0.1222 0.3289 0.2683 0.2470 0.1931 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.64645672
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404011.13273444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.24277280
PAW double counting = 62185.24135975 -60564.08254864
entropy T*S EENTRO = -0.01483518
eigenvalues EBANDS = -2541.49131900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.62730536 eV
energy without entropy = -399.61247018 energy(sigma->0) = -399.62236030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12755
total energy-change (2. order) :-0.3432794E+01 (-0.1562376E+00)
number of electron 674.0000010 magnetization 30.4366525
augmentation part 200.4754350 magnetization 19.8543247
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.792565 electrons x Angstroem
Tr[quadrupol] -14411.404035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018377 eV
added-field ion interaction 44.554138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72422E+00 rms(broyden)= 0.72422E+00
rms(prec ) = 0.81842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
3.7875 2.1757 1.3535 1.3535 0.7708 0.7708 0.7047 0.5645 0.5645 0.5014
0.1222 0.3701 0.3371 0.2705 0.2391 0.1923 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.18805305
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403987.04657326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.83077313
PAW double counting = 62092.30603771 -60470.68400581
entropy T*S EENTRO = -0.01392698
eigenvalues EBANDS = -2572.60399994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.06009947 eV
energy without entropy = -403.04617249 energy(sigma->0) = -403.05545714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12909
total energy-change (2. order) :-0.3307889E+01 (-0.1689432E+00)
number of electron 674.0000010 magnetization 25.9093400
augmentation part 200.3087572 magnetization 17.2010528
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.733005 electrons x Angstroem
Tr[quadrupol] -14411.148280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015719 eV
added-field ion interaction 30.270874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63737E+00 rms(broyden)= 0.63736E+00
rms(prec ) = 0.71458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
5.4932 2.2401 1.5154 1.5154 0.7914 0.7914 0.7697 0.5646 0.5646 0.5646
0.3942 0.3942 0.1222 0.2884 0.2642 0.2412 0.1927 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.90744713
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403991.62148053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.46040712
PAW double counting = 61936.57652912 -60313.53613910
entropy T*S EENTRO = -0.01475527
eigenvalues EBANDS = -2556.10353962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.36798853 eV
energy without entropy = -406.35323326 energy(sigma->0) = -406.36307010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12430
total energy-change (2. order) :-0.2679349E+01 (-0.1089980E+00)
number of electron 674.0000010 magnetization 23.0183173
augmentation part 200.1464278 magnetization 16.3172666
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.571731 electrons x Angstroem
Tr[quadrupol] -14412.595501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009563 eV
added-field ion interaction 25.316579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64301E+00 rms(broyden)= 0.64300E+00
rms(prec ) = 0.71440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
6.2638 2.2870 1.5734 1.5734 0.8007 0.8007 0.7365 0.5667 0.5667 0.6067
0.3966 0.3966 0.1222 0.2929 0.2618 0.2475 0.1915 0.2055 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.95930859
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404015.46965626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33254010
PAW double counting = 61831.72806807 -60208.00906898
entropy T*S EENTRO = -0.02499492
eigenvalues EBANDS = -2528.52707668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04733745 eV
energy without entropy = -409.02234253 energy(sigma->0) = -409.03900581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11433
total energy-change (2. order) :-0.1032390E+01 (-0.3445150E-01)
number of electron 674.0000010 magnetization 22.9351252
augmentation part 200.0867071 magnetization 17.5491557
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.439770 electrons x Angstroem
Tr[quadrupol] -14413.682634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005658 eV
added-field ion interaction 16.849030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60229E+00 rms(broyden)= 0.60228E+00
rms(prec ) = 0.66063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
6.3252 2.2957 1.5851 1.5851 0.8016 0.8016 0.7235 0.5665 0.5665 0.6130
0.3928 0.3928 0.1222 0.2897 0.2566 0.2514 0.2011 0.1953 0.1830 0.0907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.49566493
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404034.75348070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44752992
PAW double counting = 61768.37105511 -60144.37622608
entropy T*S EENTRO = -0.02613981
eigenvalues EBANDS = -2501.20167377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07972776 eV
energy without entropy = -410.05358795 energy(sigma->0) = -410.07101449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10873
total energy-change (2. order) :-0.1461061E+00 (-0.1781505E-02)
number of electron 674.0000010 magnetization 22.5266498
augmentation part 200.0844450 magnetization 17.1843059
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.430218 electrons x Angstroem
Tr[quadrupol] -14413.727309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005415 eV
added-field ion interaction 15.199444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60226E+00 rms(broyden)= 0.60226E+00
rms(prec ) = 0.66238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8711
6.3355 2.2977 1.5860 1.5860 0.8016 0.8016 0.7247 0.5666 0.5666 0.6113
0.3925 0.3925 0.1222 0.2896 0.2582 0.2495 0.2016 0.1943 0.1794 0.0675
0.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.84632170
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404035.56016315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30696772
PAW double counting = 61766.82207198 -60142.82846608
entropy T*S EENTRO = -0.02602989
eigenvalues EBANDS = -2498.75007875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22583385 eV
energy without entropy = -410.19980396 energy(sigma->0) = -410.21715722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.1050103E+00 (-0.8987485E-03)
number of electron 674.0000010 magnetization 23.8390575
augmentation part 200.0771894 magnetization 18.7028520
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.410902 electrons x Angstroem
Tr[quadrupol] -14413.983177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004940 eV
added-field ion interaction 14.517046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59943E+00 rms(broyden)= 0.59943E+00
rms(prec ) = 0.65404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
6.1853 2.2789 1.5681 1.5681 0.9977 0.8086 0.8086 0.7479 0.5694 0.5694
0.5736 0.4508 0.4508 0.1222 0.3347 0.3347 0.2786 0.2610 0.2414 0.1926
0.2022 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.16439854
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404039.34752495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20446384
PAW double counting = 61756.18249396 -60132.13150198
entropy T*S EENTRO = -0.02608791
eigenvalues EBANDS = -2494.34062833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33084419 eV
energy without entropy = -410.30475628 energy(sigma->0) = -410.32214822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10813
total energy-change (2. order) : 0.2247706E+00 (-0.2035223E-02)
number of electron 674.0000010 magnetization 27.3421454
augmentation part 200.1048934 magnetization 21.4259363
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.458768 electrons x Angstroem
Tr[quadrupol] -14413.260285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006157 eV
added-field ion interaction 16.208125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57274E+00 rms(broyden)= 0.57274E+00
rms(prec ) = 0.62859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9529
6.0962 2.7216 2.2166 1.5385 1.5385 0.8186 0.8186 0.8020 0.5824 0.5824
0.6127 0.5224 0.5224 0.3992 0.3992 0.1222 0.3079 0.2671 0.2671 0.2386
0.1926 0.2022 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.85426053
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404029.03916478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46095252
PAW double counting = 61777.49466187 -60153.51090602
entropy T*S EENTRO = -0.02665056
eigenvalues EBANDS = -2506.30276980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10607361 eV
energy without entropy = -410.07942305 energy(sigma->0) = -410.09719009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14703
total energy-change (2. order) : 0.6541782E+00 (-0.1807530E-01)
number of electron 674.0000010 magnetization 30.3232301
augmentation part 200.1547036 magnetization 22.4931998
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.600285 electrons x Angstroem
Tr[quadrupol] -14411.600608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010542 eV
added-field ion interaction 24.789942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53784E+00 rms(broyden)= 0.53783E+00
rms(prec ) = 0.58432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
6.1403 4.6455 2.2559 1.5334 1.5334 0.8289 0.8289 0.7181 0.7181 0.6642
0.6642 0.5601 0.5601 0.4188 0.4188 0.1222 0.3158 0.2923 0.2664 0.2481
0.2388 0.1926 0.2020 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.43169269
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404005.24139118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20193757
PAW double counting = 61840.18746469 -60216.49403329
entropy T*S EENTRO = -0.01953502
eigenvalues EBANDS = -2538.48157347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.45189538 eV
energy without entropy = -409.43236036 energy(sigma->0) = -409.44538370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14008
total energy-change (2. order) : 0.3808834E+00 (-0.9614350E-02)
number of electron 674.0000010 magnetization 33.1572867
augmentation part 200.1574564 magnetization 24.0088295
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.674326 electrons x Angstroem
Tr[quadrupol] -14410.588290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013303 eV
added-field ion interaction 29.859530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56366E+00 rms(broyden)= 0.56365E+00
rms(prec ) = 0.60413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0434
6.0600 5.9634 2.3011 1.5272 1.5272 0.8350 0.8350 0.7126 0.7126 0.7104
0.7104 0.5655 0.5655 0.4253 0.4253 0.1222 0.3058 0.3048 0.2643 0.2533
0.2386 0.2018 0.1926 0.1779 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.49851960
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403992.00136723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80233813
PAW double counting = 61866.59437024 -60242.86282483
entropy T*S EENTRO = -0.01132422
eigenvalues EBANDS = -2557.05426628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07101196 eV
energy without entropy = -409.05968773 energy(sigma->0) = -409.06723722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12709
total energy-change (2. order) : 0.5569409E+00 (-0.5708663E-02)
number of electron 674.0000010 magnetization 25.8525508
augmentation part 200.1622757 magnetization 15.8944077
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.737097 electrons x Angstroem
Tr[quadrupol] -14409.414073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015895 eV
added-field ion interaction 32.639102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62608E+00 rms(broyden)= 0.62608E+00
rms(prec ) = 0.66324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9587
7.1570 2.2520 1.8291 1.8291 1.5526 1.5526 0.8258 0.8258 0.6986 0.6986
0.7039 0.7039 0.5651 0.5651 0.4399 0.4399 0.1222 0.3567 0.3060 0.2645
0.2604 0.2388 0.1926 0.2019 0.1970 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.27549948
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403976.45741669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.58345667
PAW double counting = 61882.30294909 -60258.46736191
entropy T*S EENTRO = -0.01127267
eigenvalues EBANDS = -2575.70346761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.51407101 eV
energy without entropy = -408.50279834 energy(sigma->0) = -408.51031345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15431
total energy-change (2. order) :-0.1527863E+01 (-0.3591601E-01)
number of electron 674.0000010 magnetization 16.1528294
augmentation part 200.0944236 magnetization 8.7746312
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.497555 electrons x Angstroem
Tr[quadrupol] -14413.036082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007243 eV
added-field ion interaction 19.062980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49818E+00 rms(broyden)= 0.49817E+00
rms(prec ) = 0.51438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
9.1992 2.4228 2.4228 2.2407 1.5816 1.5816 0.8222 0.8222 0.8023 0.8023
0.5700 0.5700 0.6356 0.5495 0.5495 0.4789 0.1222 0.3607 0.3607 0.2988
0.2672 0.2584 0.2387 0.2021 0.1926 0.1877 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.70802958
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404030.41496528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69677662
PAW double counting = 61808.17724368 -60184.25350226
entropy T*S EENTRO = -0.02227991
eigenvalues EBANDS = -2507.89677893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04193386 eV
energy without entropy = -410.01965395 energy(sigma->0) = -410.03450722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16536
total energy-change (2. order) :-0.2089416E+01 (-0.6214669E-01)
number of electron 674.0000010 magnetization 9.0608116
augmentation part 199.9760252 magnetization 6.2637142
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.099612 electrons x Angstroem
Tr[quadrupol] -14418.495185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction 2.924851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56653E+00 rms(broyden)= 0.56649E+00
rms(prec ) = 0.57684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
11.3272 2.8410 2.8410 2.1846 1.5397 1.5397 0.8192 0.8192 0.9048 0.9048
0.5737 0.5737 0.6054 0.6054 0.4982 0.4982 0.3993 0.3993 0.1222 0.3051
0.2685 0.2539 0.2388 0.2448 0.2022 0.1926 0.1871 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57685330
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404106.56254359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53463208
PAW double counting = 61695.60207398 -60071.55315027
entropy T*S EENTRO = -0.00788855
eigenvalues EBANDS = -2415.68486981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.13135023 eV
energy without entropy = -412.12346168 energy(sigma->0) = -412.12872071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15251
total energy-change (2. order) :-0.1659430E+01 (-0.2212573E-01)
number of electron 674.0000010 magnetization 3.6424272
augmentation part 199.9891805 magnetization 2.3632310
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.121092 electrons x Angstroem
Tr[quadrupol] -14421.655472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -2.110370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42284E+00 rms(broyden)= 0.42283E+00
rms(prec ) = 0.44237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
13.3118 2.8726 2.8726 2.1408 1.4931 1.4931 0.9546 0.9546 0.8173 0.8173
0.6498 0.6498 0.5808 0.5808 0.4676 0.4676 0.4286 0.4286 0.1222 0.3069
0.2840 0.2840 0.2702 0.2517 0.2391 0.2021 0.1926 0.1862 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54149343
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404141.60671207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82601267
PAW double counting = 61646.47325765 -60022.82365856
entropy T*S EENTRO = 0.01655632
eigenvalues EBANDS = -2375.18127209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79078003 eV
energy without entropy = -413.80733635 energy(sigma->0) = -413.79629880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14598
total energy-change (2. order) :-0.6902745E+00 (-0.1399152E-01)
number of electron 674.0000010 magnetization 2.6125161
augmentation part 200.0511677 magnetization 2.2077329
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.259667 electrons x Angstroem
Tr[quadrupol] -14424.007011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001973 eV
added-field ion interaction -4.525446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40248E+00 rms(broyden)= 0.40247E+00
rms(prec ) = 0.43948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
14.0705 2.8281 2.8281 2.0959 1.5092 1.5092 0.9949 0.9949 0.8125 0.8125
0.7002 0.5966 0.5966 0.5712 0.5712 0.4859 0.4859 0.3997 0.3725 0.3725
0.1222 0.3041 0.2684 0.2560 0.2391 0.2276 0.2022 0.1926 0.1477 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.12487427
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404162.08056763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07747967
PAW double counting = 61626.37694685 -60003.28877146
entropy T*S EENTRO = 0.00219657
eigenvalues EBANDS = -2351.65675543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48105452 eV
energy without entropy = -414.48325109 energy(sigma->0) = -414.48178671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12429
total energy-change (2. order) :-0.2319907E-01 (-0.3643101E-02)
number of electron 674.0000010 magnetization 4.4256873
augmentation part 200.0664004 magnetization 4.3162679
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.305335 electrons x Angstroem
Tr[quadrupol] -14424.643431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002727 eV
added-field ion interaction -5.321340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37443E+00 rms(broyden)= 0.37442E+00
rms(prec ) = 0.42184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
14.6718 2.9751 2.9751 1.9669 1.6046 1.6046 1.1778 1.1778 0.8175 0.8175
0.7230 0.7230 0.7220 0.5775 0.5775 0.5192 0.5192 0.4112 0.4112 0.3902
0.1222 0.3048 0.2684 0.2561 0.2561 0.2388 0.2022 0.1926 0.1477 0.1875
0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.32822511
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404166.69055086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03668669
PAW double counting = 61641.70815239 -60018.94839008
entropy T*S EENTRO = 0.00229197
eigenvalues EBANDS = -2345.90421146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50425360 eV
energy without entropy = -414.50654557 energy(sigma->0) = -414.50501759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12304
total energy-change (2. order) :-0.4073507E+00 (-0.4589447E-02)
number of electron 674.0000010 magnetization 4.2931459
augmentation part 200.0643647 magnetization 3.7849203
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.304791 electrons x Angstroem
Tr[quadrupol] -14424.138034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002718 eV
added-field ion interaction -5.311859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30825E+00 rms(broyden)= 0.30825E+00
rms(prec ) = 0.35611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
17.7732 2.9374 2.9374 1.9021 1.9021 1.4779 1.2765 1.2765 0.8207 0.8207
0.9333 0.9333 0.5704 0.5704 0.6263 0.5123 0.5123 0.4344 0.4344 0.4370
0.1222 0.3377 0.3047 0.2658 0.2658 0.2391 0.2486 0.2021 0.1926 0.1477
0.1862 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.33771589
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404157.07719453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59975763
PAW double counting = 61702.25977004 -60079.97518869
entropy T*S EENTRO = 0.00188145
eigenvalues EBANDS = -2355.02188875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91160432 eV
energy without entropy = -414.91348577 energy(sigma->0) = -414.91223147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11796
total energy-change (2. order) :-0.3381424E+00 (-0.3513949E-02)
number of electron 674.0000010 magnetization 1.7281716
augmentation part 200.0908121 magnetization 1.1928894
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.366288 electrons x Angstroem
Tr[quadrupol] -14423.974250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003925 eV
added-field ion interaction -19.498049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24917E+00 rms(broyden)= 0.24917E+00
rms(prec ) = 0.27954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
20.6343 2.7141 2.7141 2.1984 2.1984 1.3871 1.2759 1.2759 0.9682 0.9682
0.8220 0.8220 0.5797 0.5797 0.6066 0.5112 0.5112 0.5047 0.5047 0.3914
0.3914 0.1222 0.3157 0.2990 0.2672 0.2577 0.2390 0.2482 0.2021 0.1926
0.1477 0.1863 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.15031837
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404151.31412443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12514464
PAW double counting = 61739.15868842 -60117.52196508
entropy T*S EENTRO = 0.00263669
eigenvalues EBANDS = -2345.81398802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24974676 eV
energy without entropy = -415.25238345 energy(sigma->0) = -415.25062566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.4270321E-01 (-0.2655930E-02)
number of electron 674.0000010 magnetization 1.3871798
augmentation part 200.1104700 magnetization 1.3742587
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.447798 electrons x Angstroem
Tr[quadrupol] -14424.822239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005866 eV
added-field ion interaction -30.517274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23619E+00 rms(broyden)= 0.23619E+00
rms(prec ) = 0.28253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
21.3105 2.7581 2.7581 2.2953 2.2953 1.4365 1.3215 1.3215 1.0255 1.0255
0.8184 0.8184 0.5928 0.5928 0.5939 0.5939 0.5907 0.5072 0.5072 0.4068
0.4068 0.1222 0.3361 0.3045 0.2693 0.2602 0.2602 0.2394 0.2394 0.2021
0.1926 0.1477 0.1863 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.12915214
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404161.13713257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99042665
PAW double counting = 61712.20421012 -60090.71158866
entropy T*S EENTRO = 0.00062528
eigenvalues EBANDS = -2324.73168557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29244997 eV
energy without entropy = -415.29307525 energy(sigma->0) = -415.29265840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10697
total energy-change (2. order) :-0.1299855E+00 (-0.9866028E-03)
number of electron 674.0000010 magnetization 1.9898009
augmentation part 200.1123291 magnetization 2.0094774
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.450049 electrons x Angstroem
Tr[quadrupol] -14424.605865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005926 eV
added-field ion interaction -33.356246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20337E+00 rms(broyden)= 0.20337E+00
rms(prec ) = 0.24351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
21.2012 2.8113 2.8113 2.3140 2.3140 1.4723 1.3882 1.3882 1.0463 1.0463
0.8175 0.8175 0.6509 0.6509 0.5869 0.5869 0.5709 0.5081 0.5081 0.4119
0.4119 0.1222 0.3480 0.3077 0.2864 0.2639 0.2639 0.2477 0.2392 0.2021
0.1477 0.1926 0.1869 0.1858 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.29012121
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404155.17386741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79030717
PAW double counting = 61714.61411607 -60093.19865179
entropy T*S EENTRO = 0.00073659
eigenvalues EBANDS = -2327.70873996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42243547 eV
energy without entropy = -415.42317206 energy(sigma->0) = -415.42268100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.1654463E+00 (-0.8976677E-03)
number of electron 674.0000010 magnetization 1.9387151
augmentation part 200.1082392 magnetization 1.7871715
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.426393 electrons x Angstroem
Tr[quadrupol] -14424.065190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005319 eV
added-field ion interaction -31.602946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14345E+00 rms(broyden)= 0.14345E+00
rms(prec ) = 0.16770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
21.7829 2.7094 2.7094 2.3922 2.3922 1.5396 1.3782 1.3782 1.0993 1.0993
0.8181 0.8181 0.7556 0.7556 0.5743 0.5743 0.5153 0.5153 0.5237 0.4402
0.4402 0.4194 0.3614 0.1222 0.3051 0.2783 0.2688 0.2569 0.2390 0.2456
0.2021 0.1926 0.1477 0.1863 0.1703 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.04402739
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404142.96196913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56858051
PAW double counting = 61729.75779988 -60108.40304663
entropy T*S EENTRO = -0.00060151
eigenvalues EBANDS = -2341.55621486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58788173 eV
energy without entropy = -415.58728022 energy(sigma->0) = -415.58768123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10623
total energy-change (2. order) :-0.1341818E+00 (-0.5708107E-03)
number of electron 674.0000010 magnetization 1.0135729
augmentation part 200.1096113 magnetization 0.8495962
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.412288 electrons x Angstroem
Tr[quadrupol] -14423.739354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004973 eV
added-field ion interaction -30.557552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11673E+00 rms(broyden)= 0.11673E+00
rms(prec ) = 0.13278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
22.4867 2.6369 2.6369 2.4756 2.4756 1.7820 1.2734 1.2734 1.1178 1.1178
0.9689 0.9689 0.8198 0.8198 0.5763 0.5763 0.5090 0.5090 0.5446 0.5446
0.4358 0.4016 0.4016 0.1222 0.3186 0.3041 0.2706 0.2664 0.2573 0.2392
0.2438 0.2021 0.1926 0.1477 0.1862 0.1696 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.08976787
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404132.68585338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38390914
PAW double counting = 61737.44008542 -60116.12410515
entropy T*S EENTRO = -0.00087750
eigenvalues EBANDS = -2352.78853252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72206349 eV
energy without entropy = -415.72118598 energy(sigma->0) = -415.72177099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.6057302E-01 (-0.8800793E-03)
number of electron 674.0000010 magnetization 1.2999899
augmentation part 200.1251781 magnetization 1.3001904
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.404697 electrons x Angstroem
Tr[quadrupol] -14423.531829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004791 eV
added-field ion interaction -28.787410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96078E-01 rms(broyden)= 0.96077E-01
rms(prec ) = 0.11085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
22.2234 2.6207 2.6207 2.7741 2.3168 2.3168 1.2770 1.2770 1.1695 1.1695
1.0934 1.0934 0.8194 0.8194 0.5815 0.5815 0.6069 0.6069 0.5093 0.5093
0.4862 0.4098 0.4098 0.1222 0.3504 0.3129 0.3019 0.2673 0.2673 0.2565
0.2391 0.2428 0.2021 0.1926 0.1477 0.1863 0.1696 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.86009135
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404118.05554885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23578940
PAW double counting = 61735.18442282 -60113.89220491
entropy T*S EENTRO = -0.00151502
eigenvalues EBANDS = -2369.07721393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78263651 eV
energy without entropy = -415.78112148 energy(sigma->0) = -415.78213150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12040
total energy-change (2. order) :-0.1107247E+00 (-0.1262613E-02)
number of electron 674.0000010 magnetization 1.4556854
augmentation part 200.1497107 magnetization 1.3479025
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.334042 electrons x Angstroem
Tr[quadrupol] -14422.455569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003264 eV
added-field ion interaction -20.771525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61707E-01 rms(broyden)= 0.61703E-01
rms(prec ) = 0.68299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
22.3212 3.3671 2.6137 2.6137 2.4287 2.4287 1.3237 1.3237 1.1770 1.1770
1.1214 1.1214 0.8189 0.8189 0.6558 0.6558 0.5810 0.5810 0.5109 0.5109
0.5556 0.4148 0.4148 0.4212 0.1222 0.3478 0.3083 0.2985 0.2660 0.2660
0.2557 0.2392 0.2419 0.2021 0.1926 0.1477 0.1863 0.1696 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.87750294
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404085.13581051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01719646
PAW double counting = 61751.95910490 -60130.73819892
entropy T*S EENTRO = -0.00210891
eigenvalues EBANDS = -2409.83458979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89336120 eV
energy without entropy = -415.89125228 energy(sigma->0) = -415.89265823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11531
total energy-change (2. order) :-0.1177753E+00 (-0.8656459E-03)
number of electron 674.0000010 magnetization 1.2324115
augmentation part 200.1719788 magnetization 1.0505203
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.261077 electrons x Angstroem
Tr[quadrupol] -14421.468140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001994 eV
added-field ion interaction -11.560657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56392E-01 rms(broyden)= 0.56388E-01
rms(prec ) = 0.60319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
22.5880 3.7307 2.6316 2.6316 2.7242 2.1890 1.5019 1.5019 1.1404 1.1404
1.1307 1.1307 0.8189 0.8189 0.7711 0.5802 0.5802 0.6126 0.6126 0.5114
0.5114 0.5374 0.4126 0.4126 0.1222 0.3611 0.3239 0.3049 0.2843 0.2669
0.2612 0.2597 0.2393 0.2417 0.2021 0.1926 0.1477 0.1863 0.1696 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.08964160
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404055.36200586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82337508
PAW double counting = 61764.59225381 -60143.41041583
entropy T*S EENTRO = -0.00159002
eigenvalues EBANDS = -2448.70593793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01113653 eV
energy without entropy = -416.00954651 energy(sigma->0) = -416.01060652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11069
total energy-change (2. order) :-0.9516405E-01 (-0.4727457E-03)
number of electron 674.0000010 magnetization 0.9937966
augmentation part 200.1883314 magnetization 0.8238727
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.208580 electrons x Angstroem
Tr[quadrupol] -14420.548490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001273 eV
added-field ion interaction -9.236051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47538E-01 rms(broyden)= 0.47536E-01
rms(prec ) = 0.50702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
22.5925 4.7044 3.1502 2.6315 2.6315 1.8944 1.8944 1.5981 1.2033 1.2033
1.0625 1.0625 0.8190 0.8190 0.8963 0.7517 0.5807 0.5807 0.5958 0.5958
0.5105 0.5105 0.4162 0.4162 0.4089 0.1222 0.3603 0.3164 0.3032 0.2678
0.2678 0.2597 0.2550 0.2392 0.2419 0.2021 0.1926 0.1477 0.1863 0.1696
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.41496915
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404034.20496809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67947891
PAW double counting = 61770.16324933 -60149.00088314
entropy T*S EENTRO = -0.00150401
eigenvalues EBANDS = -2472.12018537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10630058 eV
energy without entropy = -416.10479657 energy(sigma->0) = -416.10579924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11951
total energy-change (2. order) :-0.7755230E-01 (-0.7970181E-03)
number of electron 674.0000010 magnetization 0.8467737
augmentation part 200.2061979 magnetization 0.6832038
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.136570 electrons x Angstroem
Tr[quadrupol] -14419.272767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction -4.824963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45250E-01 rms(broyden)= 0.45248E-01
rms(prec ) = 0.48092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4373
22.5903 6.8829 3.0326 2.6319 2.6319 2.1988 2.1988 1.2665 1.2665 1.3572
1.0524 1.0524 0.8190 0.8190 0.9070 0.8737 0.5805 0.5805 0.6260 0.6260
0.5105 0.5105 0.4749 0.4124 0.4124 0.4057 0.1222 0.3342 0.3015 0.3015
0.2673 0.2673 0.2585 0.2495 0.2392 0.2415 0.2021 0.1926 0.1477 0.1863
0.1696 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.82678436
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -404004.96278914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54294690
PAW double counting = 61781.50378559 -60160.39767695
entropy T*S EENTRO = -0.00146532
eigenvalues EBANDS = -2505.65898095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18385288 eV
energy without entropy = -416.18238756 energy(sigma->0) = -416.18336444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12286
total energy-change (2. order) :-0.7391544E-01 (-0.9389453E-03)
number of electron 674.0000010 magnetization 0.5286276
augmentation part 200.2198387 magnetization 0.3629594
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.066860 electrons x Angstroem
Tr[quadrupol] -14417.853537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -1.963163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54027E-01 rms(broyden)= 0.54024E-01
rms(prec ) = 0.60081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
23.0498 7.8871 2.9115 2.6437 2.6437 2.3194 2.3194 1.2901 1.2901 1.2589
1.0649 1.0649 1.0120 0.8189 0.8189 0.7713 0.7280 0.5800 0.5800 0.6267
0.5105 0.5105 0.5343 0.4984 0.4078 0.4078 0.1222 0.3363 0.3363 0.3093
0.2988 0.2666 0.2666 0.2564 0.2477 0.2392 0.2421 0.2021 0.1926 0.1477
0.1863 0.1696 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.68899912
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403974.86391334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41872218
PAW double counting = 61794.80936192 -60173.76624154
entropy T*S EENTRO = -0.00135297
eigenvalues EBANDS = -2538.50688633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25776832 eV
energy without entropy = -416.25641535 energy(sigma->0) = -416.25731733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.6770890E-01 (-0.2271147E-03)
number of electron 674.0000010 magnetization 0.0089974
augmentation part 200.2223536 magnetization -0.0938893
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.054838 electrons x Angstroem
Tr[quadrupol] -14417.462085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -1.446570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46376E-01 rms(broyden)= 0.46376E-01
rms(prec ) = 0.52015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
23.6855 8.6345 2.6520 2.6520 2.7969 2.4353 2.4353 1.2712 1.2712 1.2788
1.2788 1.1096 1.1096 0.8189 0.8189 0.8475 0.8475 0.5801 0.5801 0.5833
0.5833 0.5863 0.5105 0.5105 0.4149 0.4149 0.1222 0.3794 0.3599 0.3170
0.3033 0.2864 0.2666 0.2666 0.2574 0.2392 0.2460 0.2416 0.2021 0.1926
0.1477 0.1863 0.1696 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20563450
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403966.51025365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33539025
PAW double counting = 61796.11857664 -60175.09838176
entropy T*S EENTRO = -0.00151231
eigenvalues EBANDS = -2547.33847353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32547722 eV
energy without entropy = -416.32396492 energy(sigma->0) = -416.32497312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.5256932E-01 (-0.1805236E-03)
number of electron 674.0000010 magnetization -0.5447741
augmentation part 200.2192002 magnetization -0.5357597
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.063701 electrons x Angstroem
Tr[quadrupol] -14417.406541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction -1.680341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36499E-01 rms(broyden)= 0.36498E-01
rms(prec ) = 0.40279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
24.1870 6.2830 3.0384 2.6500 2.6500 1.8045 1.6340 1.6340 0.9665 0.9665
1.0756 1.0756 0.9287 0.9287 0.7282 0.7282 0.5959 0.5959 0.4947 0.4947
0.5047 0.4177 0.1212 0.3737 0.3639 0.3224 0.1637 0.1651 0.1696 0.1864
0.1910 0.2016 0.3036 0.2859 0.2598 0.2598 0.2656 0.2382 0.2454 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.97183254
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403965.83168958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27956344
PAW double counting = 61791.89141595 -60170.87624054
entropy T*S EENTRO = -0.00167979
eigenvalues EBANDS = -2547.77479120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37804654 eV
energy without entropy = -416.37636675 energy(sigma->0) = -416.37748661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11981
total energy-change (2. order) : 0.2236131E-01 (-0.3844577E-03)
number of electron 674.0000010 magnetization -0.2451192
augmentation part 200.2016842 magnetization -0.1027551
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.118054 electrons x Angstroem
Tr[quadrupol] -14418.051437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction -3.466343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33164E-01 rms(broyden)= 0.33161E-01
rms(prec ) = 0.34198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
23.7265 7.5537 3.0941 2.7258 2.7258 1.9906 1.6583 1.6583 1.1181 1.1181
0.9989 0.9989 0.9600 0.9600 0.7490 0.7490 0.6248 0.6248 0.4847 0.4847
0.4988 0.4269 0.3964 0.1213 0.3697 0.3409 0.3208 0.1644 0.1658 0.1695
0.1863 0.1912 0.2016 0.2990 0.2779 0.2594 0.2594 0.2649 0.2388 0.2420
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18554206
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403982.29920661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34359081
PAW double counting = 61772.97236631 -60151.83725323
entropy T*S EENTRO = -0.00098930
eigenvalues EBANDS = -2529.68327790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35568523 eV
energy without entropy = -416.35469593 energy(sigma->0) = -416.35535546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11035
total energy-change (2. order) :-0.4993973E-01 (-0.1484798E-03)
number of electron 674.0000010 magnetization -0.1383538
augmentation part 200.1924785 magnetization -0.0609364
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.116524 electrons x Angstroem
Tr[quadrupol] -14417.812254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -3.421423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16212E-01 rms(broyden)= 0.16212E-01
rms(prec ) = 0.16627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
23.6080 8.6656 3.1697 2.7358 2.7358 1.9272 1.7434 1.7434 1.2025 1.2025
0.9838 0.9838 0.9986 0.9986 0.7198 0.7198 0.6777 0.6777 0.4993 0.4993
0.5190 0.5190 0.4287 0.1199 0.3990 0.3675 0.1616 0.1652 0.1695 0.1864
0.1913 0.2016 0.3219 0.3107 0.2988 0.2772 0.2604 0.2604 0.2648 0.2382
0.2417 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23047187
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403980.51818815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30899067
PAW double counting = 61775.99550018 -60154.84172082
entropy T*S EENTRO = -0.00139883
eigenvalues EBANDS = -2531.54282252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40562496 eV
energy without entropy = -416.40422613 energy(sigma->0) = -416.40515869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.3489132E-01 (-0.6364257E-04)
number of electron 674.0000010 magnetization -0.1011857
augmentation part 200.1885687 magnetization -0.0508641
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.123371 electrons x Angstroem
Tr[quadrupol] -14417.757190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction -3.990578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10950E-01 rms(broyden)= 0.10949E-01
rms(prec ) = 0.11887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4865
23.6191 9.2404 3.1984 2.7320 2.7320 1.8913 1.8913 1.6189 1.2705 1.2705
0.9794 0.9794 1.0253 1.0253 0.7464 0.7464 0.6227 0.6227 0.5869 0.5869
0.4995 0.4995 0.4625 0.4241 0.1194 0.3865 0.3589 0.3248 0.1610 0.1651
0.1695 0.1864 0.1913 0.2016 0.3058 0.2959 0.2701 0.2613 0.2613 0.2647
0.2383 0.2420 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66126928
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403981.21027792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28050634
PAW double counting = 61775.12783339 -60153.96395397
entropy T*S EENTRO = -0.00142201
eigenvalues EBANDS = -2530.29801404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44051628 eV
energy without entropy = -416.43909427 energy(sigma->0) = -416.44004228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) :-0.2522986E-01 (-0.2748646E-04)
number of electron 674.0000010 magnetization -0.0473656
augmentation part 200.1881273 magnetization -0.0103983
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.128803 electrons x Angstroem
Tr[quadrupol] -14417.747103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction -4.166250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85983E-02 rms(broyden)= 0.85978E-02
rms(prec ) = 0.10503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
23.6432 9.9769 3.2100 2.7298 2.7298 2.0494 2.0494 1.5542 1.5542 1.1199
1.1199 0.9775 0.9775 0.8883 0.8883 0.9148 0.7299 0.7299 0.4968 0.4968
0.5963 0.5963 0.5230 0.4314 0.3999 0.1195 0.3667 0.3234 0.3234 0.1633
0.1654 0.1695 0.1864 0.1912 0.2016 0.3007 0.2825 0.2661 0.2595 0.2595
0.2569 0.2382 0.2416 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48555717
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403981.56900321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25659816
PAW double counting = 61773.71438351 -60152.54605556
entropy T*S EENTRO = -0.00154148
eigenvalues EBANDS = -2529.76922737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46574614 eV
energy without entropy = -416.46420466 energy(sigma->0) = -416.46523231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11047
total energy-change (2. order) :-0.2647998E-01 (-0.3132443E-04)
number of electron 674.0000010 magnetization -0.0082854
augmentation part 200.1895029 magnetization 0.0106960
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.134783 electrons x Angstroem
Tr[quadrupol] -14417.718137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000531 eV
added-field ion interaction -4.359697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85297E-02 rms(broyden)= 0.85294E-02
rms(prec ) = 0.11845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
15.6079 7.5445 2.4794 2.4794 2.6655 2.0773 1.9726 1.2325 1.1324 1.1324
0.9199 0.9199 0.8351 0.8351 0.7171 0.5991 0.5991 0.5053 0.5053 0.4836
0.4099 0.4099 0.1381 0.3722 0.3426 0.3210 0.3105 0.3105 0.1650 0.1695
0.1866 0.1983 0.2883 0.2155 0.2641 0.2518 0.2518 0.2351 0.2386 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.29206357
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403981.60162185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23102510
PAW double counting = 61772.77230834 -60151.61004923
entropy T*S EENTRO = -0.00152186
eigenvalues EBANDS = -2529.53797282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49222612 eV
energy without entropy = -416.49070425 energy(sigma->0) = -416.49171883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10502
total energy-change (2. order) :-0.6246298E-02 (-0.1127592E-04)
number of electron 674.0000010 magnetization -0.0068227
augmentation part 200.1914303 magnetization 0.0000765
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.133883 electrons x Angstroem
Tr[quadrupol] -14417.693226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000524 eV
added-field ion interaction -4.330574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43049E-02 rms(broyden)= 0.43045E-02
rms(prec ) = 0.49918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
16.2466 7.7987 2.4482 2.4482 2.7964 2.3251 2.0595 1.7151 1.0877 1.0877
0.9210 0.9210 0.8177 0.8177 0.7180 0.7180 0.6019 0.5796 0.4688 0.4688
0.4461 0.4461 0.3914 0.3713 0.1426 0.3438 0.3175 0.3175 0.1649 0.1698
0.1867 0.1867 0.1993 0.2165 0.2913 0.2793 0.2638 0.2558 0.2471 0.2438
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32119463
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403981.41516774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22735948
PAW double counting = 61772.98017020 -60151.82549383
entropy T*S EENTRO = -0.00148493
eigenvalues EBANDS = -2529.74859285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49847242 eV
energy without entropy = -416.49698749 energy(sigma->0) = -416.49797744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9320
total energy-change (2. order) :-0.6816717E-02 (-0.9302408E-05)
number of electron 674.0000010 magnetization -0.0185736
augmentation part 200.1911824 magnetization -0.0152855
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.140581 electrons x Angstroem
Tr[quadrupol] -14417.748256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000578 eV
added-field ion interaction -4.547234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27931E-02 rms(broyden)= 0.27927E-02
rms(prec ) = 0.32684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
16.2107 8.2467 3.0661 2.5219 2.5219 2.5970 1.8949 1.8949 1.0781 1.0781
0.8866 0.8866 0.9052 0.9052 0.8486 0.7394 0.5911 0.5911 0.4664 0.4664
0.4957 0.4289 0.4289 0.1415 0.3900 0.3723 0.3455 0.1650 0.1697 0.1891
0.1891 0.2010 0.2149 0.3161 0.3161 0.2920 0.2772 0.2643 0.2551 0.2468
0.2444 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10447986
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403982.86005897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22447482
PAW double counting = 61772.50304576 -60151.35349491
entropy T*S EENTRO = -0.00148281
eigenvalues EBANDS = -2528.08579552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50528913 eV
energy without entropy = -416.50380632 energy(sigma->0) = -416.50479486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8463
total energy-change (2. order) :-0.2529427E-02 (-0.5293526E-05)
number of electron 674.0000010 magnetization 0.0205930
augmentation part 200.1911131 magnetization 0.0261364
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.145705 electrons x Angstroem
Tr[quadrupol] -14417.802462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000621 eV
added-field ion interaction -4.712974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25558E-02 rms(broyden)= 0.25554E-02
rms(prec ) = 0.27085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
16.0537 8.8252 3.2351 2.4661 2.4661 2.6040 1.8871 1.8871 1.2287 1.0322
1.0322 0.8937 0.8937 0.9043 0.9043 0.7401 0.6152 0.6152 0.4726 0.4726
0.5332 0.4555 0.4555 0.3958 0.1435 0.3698 0.3448 0.3448 0.1647 0.1703
0.1798 0.1836 0.3199 0.3199 0.1991 0.2158 0.2907 0.2781 0.2644 0.2558
0.2469 0.2438 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93869699
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403984.09248499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22479456
PAW double counting = 61772.02599581 -60150.87870790
entropy T*S EENTRO = -0.00147495
eigenvalues EBANDS = -2526.68818071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50781856 eV
energy without entropy = -416.50634361 energy(sigma->0) = -416.50732691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8113
total energy-change (2. order) :-0.1464047E-02 (-0.4306377E-05)
number of electron 674.0000010 magnetization 0.0206668
augmentation part 200.1905028 magnetization 0.0178499
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.149055 electrons x Angstroem
Tr[quadrupol] -14417.602206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction -9.268593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16059E-02 rms(broyden)= 0.16055E-02
rms(prec ) = 0.19654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
15.9958 9.4561 3.4325 2.4168 2.4168 2.6655 1.8987 1.8781 1.8781 0.9369
0.9369 1.0122 1.0122 0.8836 0.8836 0.7461 0.7461 0.6064 0.6064 0.4669
0.4669 0.5237 0.4445 0.4445 0.1435 0.3937 0.3689 0.3446 0.3446 0.1649
0.1700 0.1836 0.1836 0.1993 0.2148 0.3175 0.3072 0.2903 0.2759 0.2635
0.2551 0.2418 0.2445 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.38304913
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403984.88600694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22609267
PAW double counting = 61771.87350701 -60150.72187803
entropy T*S EENTRO = -0.00149601
eigenvalues EBANDS = -2521.34609308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50928261 eV
energy without entropy = -416.50778660 energy(sigma->0) = -416.50878394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7627
total energy-change (2. order) :-0.1152887E-02 (-0.2962967E-05)
number of electron 674.0000010 magnetization 0.0149254
augmentation part 200.1903918 magnetization 0.0116070
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.151321 electrons x Angstroem
Tr[quadrupol] -14417.548290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000670 eV
added-field ion interaction -10.763928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15476E-02 rms(broyden)= 0.15473E-02
rms(prec ) = 0.18075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
12.4585 8.4418 3.3926 2.6119 1.9885 1.9885 1.8636 1.8636 1.6243 0.7629
0.7629 0.8982 0.8982 0.8947 0.7201 0.5085 0.5085 0.6097 0.5891 0.5891
0.4760 0.3929 0.3819 0.3819 0.1442 0.1648 0.1705 0.1705 0.1848 0.2093
0.3544 0.3379 0.3172 0.3040 0.2757 0.2684 0.2598 0.2467 0.2430 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.88769463
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403985.32864737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22588167
PAW double counting = 61771.78488162 -60150.63094932
entropy T*S EENTRO = -0.00150418
eigenvalues EBANDS = -2519.41133517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51043549 eV
energy without entropy = -416.50893131 energy(sigma->0) = -416.50993410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6784
total energy-change (2. order) :-0.6133681E-03 (-0.1038838E-05)
number of electron 674.0000010 magnetization 0.0015349
augmentation part 200.1904200 magnetization -0.0010209
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.152732 electrons x Angstroem
Tr[quadrupol] -14417.538442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000682 eV
added-field ion interaction -11.320026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90891E-03 rms(broyden)= 0.90842E-03
rms(prec ) = 0.10038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
12.9426 8.1431 3.5515 1.9841 1.9841 2.5811 2.2760 1.8171 1.8171 0.9957
0.9957 0.7635 0.7635 0.8951 0.7183 0.5371 0.5371 0.6361 0.5875 0.5875
0.5278 0.3987 0.3939 0.3807 0.3807 0.3554 0.1497 0.1548 0.1654 0.1688
0.1854 0.2085 0.3175 0.3088 0.2870 0.2755 0.2686 0.2599 0.2467 0.2429
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.33158399
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403985.66045948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22594570
PAW double counting = 61771.76094468 -60150.60676450
entropy T*S EENTRO = -0.00150308
eigenvalues EBANDS = -2518.52433881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51104886 eV
energy without entropy = -416.50954578 energy(sigma->0) = -416.51054784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6778
total energy-change (2. order) :-0.5465025E-03 (-0.1135868E-05)
number of electron 674.0000010 magnetization -0.0061002
augmentation part 200.1908286 magnetization -0.0063580
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.154179 electrons x Angstroem
Tr[quadrupol] -14417.577248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000695 eV
added-field ion interaction -10.967287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59965E-03 rms(broyden)= 0.59894E-03
rms(prec ) = 0.68728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
13.1473 7.9994 3.5909 2.5923 2.5923 1.9806 1.9806 1.7913 1.7913 1.0446
1.0446 0.8024 0.8024 0.8715 0.7876 0.6302 0.6141 0.6141 0.5176 0.5176
0.5612 0.4590 0.3916 0.3803 0.3803 0.1468 0.1643 0.1696 0.1696 0.1847
0.3682 0.3537 0.2071 0.3172 0.3037 0.2795 0.2746 0.2670 0.2599 0.2467
0.2430 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.68431033
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403986.02032836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22552834
PAW double counting = 61771.61508961 -60150.46033684
entropy T*S EENTRO = -0.00150026
eigenvalues EBANDS = -2518.51790080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51159536 eV
energy without entropy = -416.51009510 energy(sigma->0) = -416.51109528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4898
total energy-change (2. order) :-0.2273346E-03 (-0.3167115E-06)
number of electron 674.0000010 magnetization -0.0058649
augmentation part 200.1908816 magnetization -0.0044118
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.154896 electrons x Angstroem
Tr[quadrupol] -14417.585140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction -11.018257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53065E-03 rms(broyden)= 0.52986E-03
rms(prec ) = 0.58490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
13.4464 8.0694 3.7877 2.6999 2.6187 1.9717 1.9717 1.7880 1.7880 1.2299
1.0257 0.7938 0.7938 0.8821 0.8821 0.6666 0.6666 0.5226 0.5226 0.6149
0.5516 0.5516 0.3941 0.3941 0.3786 0.3786 0.3561 0.1464 0.1646 0.1713
0.1713 0.1843 0.2067 0.3171 0.3072 0.2914 0.2750 0.2702 0.2326 0.2593
0.2562 0.2472 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.63333374
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403986.21461947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22549493
PAW double counting = 61771.63712365 -60150.48294665
entropy T*S EENTRO = -0.00150069
eigenvalues EBANDS = -2518.27225086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51182270 eV
energy without entropy = -416.51032201 energy(sigma->0) = -416.51132247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4180
total energy-change (2. order) :-0.1618127E-03 (-0.1688789E-06)
number of electron 674.0000010 magnetization -0.0019767
augmentation part 200.1908900 magnetization -0.0006785
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.155457 electrons x Angstroem
Tr[quadrupol] -14417.616744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000707 eV
added-field ion interaction -10.594333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43039E-03 rms(broyden)= 0.42943E-03
rms(prec ) = 0.48144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
13.4292 8.1429 3.8921 2.7323 2.6802 1.9761 1.9761 1.7818 1.7818 1.4902
0.9724 0.9123 0.9123 0.7864 0.7864 0.5224 0.5224 0.6795 0.6795 0.6324
0.5749 0.5749 0.4687 0.3792 0.3792 0.3846 0.3846 0.3533 0.1466 0.1633
0.1680 0.1680 0.1852 0.2063 0.3176 0.3043 0.2170 0.2828 0.2752 0.2686
0.2600 0.2410 0.2465 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.05725261
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403986.43084258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22567648
PAW double counting = 61771.67660484 -60150.52281408
entropy T*S EENTRO = -0.00149873
eigenvalues EBANDS = -2518.47990569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51198451 eV
energy without entropy = -416.51048578 energy(sigma->0) = -416.51148493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3983
total energy-change (2. order) :-0.1126127E-03 (-0.1241134E-06)
number of electron 674.0000010 magnetization 0.0016501
augmentation part 200.1907748 magnetization 0.0021342
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.155973 electrons x Angstroem
Tr[quadrupol] -14417.622374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000712 eV
added-field ion interaction -10.629529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24255E-03 rms(broyden)= 0.24085E-03
rms(prec ) = 0.28785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
11.6817 3.8043 3.0685 2.5904 2.0852 2.0852 1.8294 1.6551 1.3776 1.1602
0.8305 0.8305 0.8204 0.8204 0.7148 0.7148 0.4857 0.4857 0.5830 0.5830
0.5653 0.1643 0.1643 0.1666 0.1666 0.1844 0.1974 0.4128 0.3955 0.3955
0.3515 0.3613 0.3202 0.3010 0.2408 0.2470 0.2491 0.2635 0.2771 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.02205156
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403986.62078739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22604888
PAW double counting = 61771.73748555 -60150.58374283
entropy T*S EENTRO = -0.00149898
eigenvalues EBANDS = -2518.25519656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51209712 eV
energy without entropy = -416.51059814 energy(sigma->0) = -416.51159746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4180
total energy-change (2. order) :-0.7141502E-04 (-0.1229662E-06)
number of electron 674.0000010 magnetization 0.0001023
augmentation part 200.1906738 magnetization -0.0001620
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.156452 electrons x Angstroem
Tr[quadrupol] -14417.628089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000716 eV
added-field ion interaction -10.662160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27404E-03 rms(broyden)= 0.27254E-03
rms(prec ) = 0.33924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
11.7296 3.9159 3.0847 2.5437 2.0903 2.0903 2.2622 1.8423 1.4815 1.1550
0.7849 0.7849 0.7718 0.7718 0.8193 0.8193 0.6640 0.5853 0.5853 0.4931
0.4931 0.4406 0.3958 0.3958 0.1684 0.1684 0.1646 0.1646 0.1840 0.1873
0.3671 0.3515 0.3207 0.3125 0.2979 0.2407 0.2464 0.2491 0.2635 0.2771
0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.98941636
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403986.80746553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22641849
PAW double counting = 61771.74955253 -60150.59566526
entropy T*S EENTRO = -0.00150094
eigenvalues EBANDS = -2518.03646684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51216854 eV
energy without entropy = -416.51066760 energy(sigma->0) = -416.51166823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.3280568E-04 (-0.1127644E-06)
number of electron 674.0000010 magnetization 0.0007471
augmentation part 200.1906845 magnetization 0.0008142
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.155379 electrons x Angstroem
Tr[quadrupol] -14417.963505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000706 eV
added-field ion interaction -4.098704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11479E-02 rms(broyden)= 0.11474E-02
rms(prec ) = 0.16723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
11.7320 3.9086 3.1148 2.5240 2.5240 2.5888 2.5888 1.8298 1.5140 1.1615
0.7606 0.7606 0.8168 0.8168 0.6868 0.6868 0.7177 0.6699 0.0297 0.5017
0.5017 0.5932 0.5156 0.4165 0.3964 0.3915 0.1631 0.1686 0.1649 0.1864
0.1890 0.3659 0.3433 0.3168 0.2990 0.2884 0.2411 0.2455 0.2492 0.2771
0.2741 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55288238
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403986.94879747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22658292
PAW double counting = 61771.70856658 -60150.55466521
entropy T*S EENTRO = -0.00149778
eigenvalues EBANDS = -2524.45881541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51220135 eV
energy without entropy = -416.51070357 energy(sigma->0) = -416.51170209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2839
total energy-change (2. order) :-0.1314955E-05 (-0.2125150E-07)
number of electron 674.0000010 magnetization 0.0007471
augmentation part 200.1906845 magnetization 0.0008142
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.154863 electrons x Angstroem
Tr[quadrupol] -14418.127962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction -0.850709 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80088226
Ewald energy TEWEN = 354067.01290932
-Hartree energ DENC = -403986.95335902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22657584
PAW double counting = 61771.69570449 -60150.54171196
entropy T*S EENTRO = -0.00149751
eigenvalues EBANDS = -2527.70233940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51220266 eV
energy without entropy = -416.51070515 energy(sigma->0) = -416.51170349
--------------------------------------------------------------------------------------------------------
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 -73.8384 2 -73.8281 3 -73.8341 4 -73.8387 5 -73.8425
6 -73.8440 7 -73.8396 8 -73.8478 9 -73.8444 10 -73.8274
11 -73.8345 12 -73.8279 13 -73.8426 14 -73.8354 15 -73.8375
16 -73.8321 17 -74.3450 18 -74.3657 19 -74.3516 20 -74.3515
21 -74.3436 22 -74.3672 23 -74.3512 24 -74.3778 25 -74.3602
26 -74.3562 27 -74.3547 28 -74.3486 29 -74.3659 30 -74.3555
31 -74.3613 32 -74.3716 33 -74.3920 34 -74.3518 35 -74.3832
36 -74.3512 37 -74.3457 38 -74.3333 39 -74.3487 40 -74.3453
41 -74.3636 42 -74.3655 43 -74.3629 44 -74.3638 45 -74.3428
46 -74.3562 47 -74.3803 48 -74.3469 49 -73.8844 50 -73.8008
51 -73.8741 52 -73.8307 53 -73.8924 54 -73.8090 55 -73.8500
56 -73.8406 57 -73.8364 58 -73.8279 59 -73.8277 60 -73.8534
61 -73.8510 62 -73.8723 63 -73.8224 64 -73.8298 65 -39.9860
66 -40.2263 67 -39.8202 68 -40.1710 69 -77.1199 70 -76.3521
71 -76.2252 72 -76.5789 73 -95.0201
E-fermi : -0.1828 XC(G=0): -5.1498 alpha+bet : -5.3851
Fermi energy: -0.1827664328
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7221 1.00000
2 -21.5639 1.00000
3 -20.8823 1.00000
4 -20.5324 1.00000
5 -10.9084 1.00000
6 -10.1910 1.00000
7 -9.7939 1.00000
8 -8.7953 1.00000
9 -8.4265 1.00000
10 -7.9661 1.00000
11 -7.9632 1.00000
12 -7.9625 1.00000
13 -7.9544 1.00000
14 -7.9505 1.00000
15 -7.9481 1.00000
16 -7.3163 1.00000
17 -7.2687 1.00000
18 -7.0318 1.00000
19 -7.0297 1.00000
20 -7.0268 1.00000
21 -6.8956 1.00000
22 -6.8868 1.00000
23 -6.8858 1.00000
24 -6.8831 1.00000
25 -6.8776 1.00000
26 -6.8690 1.00000
27 -6.8621 1.00000
28 -6.8558 1.00000
29 -6.8547 1.00000
30 -6.8168 1.00000
31 -6.6755 1.00000
32 -6.6272 1.00000
33 -6.4295 1.00000
34 -6.4249 1.00000
35 -6.4220 1.00000
36 -6.1605 1.00000
37 -6.1382 1.00000
38 -6.1316 1.00000
39 -6.1270 1.00000
40 -6.1176 1.00000
41 -6.1122 1.00000
42 -6.1110 1.00000
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47 -6.1022 1.00000
48 -6.1006 1.00000
49 -6.0980 1.00000
50 -6.0962 1.00000
51 -6.0399 1.00000
52 -6.0110 1.00000
53 -6.0061 1.00000
54 -5.9783 1.00000
55 -5.9573 1.00000
56 -5.9555 1.00000
57 -5.9530 1.00000
58 -5.9521 1.00000
59 -5.9491 1.00000
60 -5.9037 1.00000
61 -5.7759 1.00000
62 -5.7543 1.00000
63 -5.7519 1.00000
64 -5.7501 1.00000
65 -5.7457 1.00000
66 -5.7407 1.00000
67 -5.6420 1.00000
68 -5.6345 1.00000
69 -5.6299 1.00000
70 -5.6280 1.00000
71 -5.6250 1.00000
72 -5.6226 1.00000
73 -5.3075 1.00000
74 -5.2840 1.00000
75 -5.2831 1.00000
76 -5.2801 1.00000
77 -5.2781 1.00000
78 -5.2751 1.00000
79 -5.2223 1.00000
80 -5.1880 1.00000
81 -5.1839 1.00000
82 -5.1445 1.00000
83 -5.1346 1.00000
84 -5.1261 1.00000
85 -5.1197 1.00000
86 -5.1128 1.00000
87 -5.1072 1.00000
88 -5.0903 1.00000
89 -5.0811 1.00000
90 -5.0767 1.00000
91 -5.0756 1.00000
92 -5.0703 1.00000
93 -5.0682 1.00000
94 -5.0150 1.00000
95 -4.7110 1.00000
96 -4.6869 1.00000
97 -4.6690 1.00000
98 -4.6658 1.00000
99 -4.6596 1.00000
100 -4.6512 1.00000
101 -4.6259 1.00000
102 -4.6183 1.00000
103 -4.6161 1.00000
104 -4.6134 1.00000
105 -4.6086 1.00000
106 -4.6065 1.00000
107 -4.6057 1.00000
108 -4.6021 1.00000
109 -4.6004 1.00000
110 -4.5987 1.00000
111 -4.5883 1.00000
112 -4.5771 1.00000
113 -4.4896 1.00000
114 -4.4784 1.00000
115 -4.4735 1.00000
116 -4.4710 1.00000
117 -4.4677 1.00000
118 -4.4671 1.00000
119 -4.3614 1.00000
120 -4.2196 1.00000
121 -4.1913 1.00000
122 -4.1841 1.00000
123 -4.1809 1.00000
124 -4.1666 1.00000
125 -4.1646 1.00000
126 -4.1591 1.00000
127 -4.1537 1.00000
128 -4.1052 1.00000
129 -4.0860 1.00000
130 -4.0839 1.00000
131 -4.0785 1.00000
132 -4.0416 1.00000
133 -4.0349 1.00000
134 -4.0285 1.00000
135 -4.0239 1.00000
136 -4.0148 1.00000
137 -4.0063 1.00000
138 -4.0049 1.00000
139 -3.8907 1.00000
140 -3.8770 1.00000
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159 -3.5589 1.00000
160 -3.4555 1.00000
161 -3.3944 1.00000
162 -3.3879 1.00000
163 -3.3846 1.00000
164 -3.3841 1.00000
165 -3.3767 1.00000
166 -3.3690 1.00000
167 -3.2882 1.00000
168 -3.2866 1.00000
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170 -3.2786 1.00000
171 -3.2750 1.00000
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174 -3.2373 1.00000
175 -3.2252 1.00000
176 -3.2206 1.00000
177 -3.2135 1.00000
178 -3.2042 1.00000
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180 -3.1935 1.00000
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183 -3.1844 1.00000
184 -3.1822 1.00000
185 -3.1758 1.00000
186 -3.1738 1.00000
187 -3.1702 1.00000
188 -3.1695 1.00000
189 -3.1668 1.00000
190 -3.1651 1.00000
191 -3.1607 1.00000
192 -3.1544 1.00000
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194 -3.1139 1.00000
195 -3.0569 1.00000
196 -3.0467 1.00000
197 -3.0428 1.00000
198 -3.0369 1.00000
199 -3.0317 1.00000
200 -3.0128 1.00000
201 -3.0005 1.00000
202 -2.9934 1.00000
203 -2.9884 1.00000
204 -2.9693 1.00000
205 -2.9663 1.00000
206 -2.9573 1.00000
207 -2.9166 1.00000
208 -2.9156 1.00000
209 -2.8979 1.00000
210 -2.8894 1.00000
211 -2.8830 1.00000
212 -2.8782 1.00000
213 -2.8638 1.00000
214 -2.8550 1.00000
215 -2.8505 1.00000
216 -2.8284 1.00000
217 -2.6520 1.00000
218 -2.5847 1.00000
219 -2.5061 1.00000
220 -2.4933 1.00000
221 -2.4860 1.00000
222 -2.4745 1.00000
223 -2.4724 1.00000
224 -2.4683 1.00000
225 -2.4236 1.00000
226 -2.4124 1.00000
227 -2.4112 1.00000
228 -2.4065 1.00000
229 -2.4013 1.00000
230 -2.3979 1.00000
231 -2.3592 1.00000
232 -2.3534 1.00000
233 -2.3500 1.00000
234 -2.3009 1.00000
235 -2.2866 1.00000
236 -2.2631 1.00000
237 -2.2212 1.00000
238 -2.2148 1.00000
239 -2.2127 1.00000
240 -2.2035 1.00000
241 -2.1965 1.00000
242 -2.1931 1.00000
243 -2.1213 1.00000
244 -2.1159 1.00000
245 -2.1113 1.00000
246 -2.1063 1.00000
247 -2.0650 1.00000
248 -2.0104 1.00000
249 -1.8524 1.00000
250 -1.8353 1.00000
251 -1.8198 1.00000
252 -1.8128 1.00000
253 -1.8108 1.00000
254 -1.8063 1.00000
255 -1.7755 1.00000
256 -1.7617 1.00000
257 -1.7439 1.00000
258 -1.7346 1.00000
259 -1.7329 1.00000
260 -1.7265 1.00000
261 -1.7256 1.00000
262 -1.7218 1.00000
263 -1.7041 1.00000
264 -1.7016 1.00000
265 -1.6968 1.00000
266 -1.6940 1.00000
267 -1.6874 1.00000
268 -1.6793 1.00000
269 -1.5414 1.00000
270 -1.5276 1.00000
271 -1.5173 1.00000
272 -1.5123 1.00000
273 -1.5099 1.00000
274 -1.5090 1.00000
275 -1.4791 1.00000
276 -1.4555 1.00000
277 -1.4533 1.00000
278 -1.4502 1.00000
279 -1.4348 1.00000
280 -1.4163 1.00000
281 -1.4078 1.00000
282 -1.3998 1.00000
283 -1.3964 1.00000
284 -1.3939 1.00000
285 -1.3752 1.00000
286 -1.3654 1.00000
287 -1.3250 1.00000
288 -1.2704 1.00000
289 -1.2570 1.00000
290 -1.2451 1.00000
291 -1.2437 1.00000
292 -1.2296 1.00000
293 -1.2272 1.00000
294 -1.2195 1.00000
295 -1.1325 1.00000
296 -1.1299 1.00000
297 -1.1260 1.00000
298 -0.9490 1.00000
299 -0.9422 1.00000
300 -0.9153 1.00000
301 -0.7266 1.00000
302 -0.7246 1.00000
303 -0.7205 1.00000
304 -0.7176 1.00000
305 -0.7152 1.00000
306 -0.7140 1.00000
307 -0.6556 1.00000
308 -0.6515 1.00000
309 -0.5718 1.00000
310 -0.5284 1.00000
311 -0.5188 1.00000
312 -0.5151 1.00000
313 -0.5087 1.00000
314 -0.4888 1.00000
315 -0.4722 1.00000
316 -0.4052 1.00000
317 -0.3855 1.00000
318 -0.3768 1.00000
319 -0.3146 1.00061
320 -0.3136 1.00067
321 -0.3126 1.00074
322 -0.2069 0.86025
323 -0.1978 0.74255
324 -0.1575 0.12681
325 -0.1559 0.11036
326 -0.1498 0.05511
327 -0.1455 0.02517
328 -0.1409 0.00105
329 -0.1368 -0.01474
330 -0.1346 -0.02085
331 -0.1327 -0.02527
332 -0.1323 -0.02604
333 -0.1255 -0.03436
334 -0.1230 -0.03533
335 -0.1183 -0.03488
336 -0.0892 -0.01183
337 -0.0890 -0.01169
338 -0.0862 -0.00994
339 0.0587 -0.00000
340 0.0771 -0.00000
341 0.0820 -0.00000
342 0.0883 -0.00000
343 0.0921 -0.00000
344 0.0945 -0.00000
345 0.0948 -0.00000
346 0.1155 -0.00000
347 0.1174 -0.00000
348 0.1202 -0.00000
349 0.1224 -0.00000
350 0.1245 -0.00000
351 0.1272 -0.00000
352 0.1468 -0.00000
353 0.2046 -0.00000
354 0.3990 -0.00000
355 0.4000 -0.00000
356 0.4020 -0.00000
357 0.4268 -0.00000
358 0.4270 -0.00000
359 0.4294 -0.00000
360 0.4924 -0.00000
361 0.7589 -0.00000
362 0.7672 -0.00000
363 0.7852 -0.00000
364 1.1136 -0.00000
365 1.8772 0.00000
366 1.8792 0.00000
367 1.8797 0.00000
368 1.8819 0.00000
369 1.8830 0.00000
370 1.8862 0.00000
371 2.1351 0.00000
372 2.1767 0.00000
373 2.1851 0.00000
374 2.1973 0.00000
375 2.2147 0.00000
376 2.2202 0.00000
377 2.2397 0.00000
378 2.2781 0.00000
379 2.3382 0.00000
380 2.4059 0.00000
381 2.4209 0.00000
382 2.4215 0.00000
383 2.4251 0.00000
384 2.4552 0.00000
385 2.4747 0.00000
386 2.5515 0.00000
387 2.5581 0.00000
388 2.5641 0.00000
389 2.8927 0.00000
390 2.9027 0.00000
391 2.9104 0.00000
392 3.4941 0.00000
393 3.5209 0.00000
394 3.5409 0.00000
395 3.5450 0.00000
396 3.5735 0.00000
397 3.6133 0.00000
398 4.3660 0.00000
399 4.4166 0.00000
400 4.4883 0.00000
401 4.5090 0.00000
402 4.5642 0.00000
403 4.6102 0.00000
404 4.7521 0.00000
405 4.9916 0.00000
406 5.2181 0.00000
407 5.2610 0.00000
408 5.3495 0.00000
409 5.3842 0.00000
410 5.4088 0.00000
411 5.4265 0.00000
412 5.4455 0.00000
413 5.4879 0.00000
414 5.5106 0.00000
415 5.7582 0.00000
416 5.8471 0.00000
417 5.8578 0.00000
418 5.9082 0.00000
419 5.9372 0.00000
420 5.9633 0.00000
421 5.9857 0.00000
422 6.1519 0.00000
423 6.2837 0.00000
424 6.3114 0.00000
425 6.3899 0.00000
426 6.4136 0.00000
427 6.4323 0.00000
428 6.4632 0.00000
429 6.5326 0.00000
430 6.6249 0.00000
431 6.6721 0.00000
432 6.7714 0.00000
433 6.8014 0.00000
434 6.8119 0.00000
435 6.8431 0.00000
436 6.9293 0.00000
437 6.9644 0.00000
438 7.1291 0.00000
439 7.1461 0.00000
440 7.1935 0.00000
441 7.2076 0.00000
442 7.2342 0.00000
443 7.2782 0.00000
444 7.3206 0.00000
445 7.3446 0.00000
446 7.3914 0.00000
447 7.4366 0.00000
448 7.4919 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.7220 1.00000
2 -21.5637 1.00000
3 -20.8822 1.00000
4 -20.5323 1.00000
5 -10.9083 1.00000
6 -10.1895 1.00000
7 -9.5518 1.00000
8 -8.8751 1.00000
9 -8.7938 1.00000
10 -8.2640 1.00000
11 -8.2625 1.00000
12 -8.1869 1.00000
13 -7.5503 1.00000
14 -7.3756 1.00000
15 -7.3734 1.00000
16 -7.2452 1.00000
17 -7.0748 1.00000
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22 -6.8624 1.00000
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25 -6.8010 1.00000
26 -6.7033 1.00000
27 -6.6989 1.00000
28 -6.6849 1.00000
29 -6.6614 1.00000
30 -6.6407 1.00000
31 -6.6338 1.00000
32 -6.6252 1.00000
33 -6.5307 1.00000
34 -6.5203 1.00000
35 -6.4906 1.00000
36 -6.4203 1.00000
37 -6.4164 1.00000
38 -6.4007 1.00000
39 -6.3128 1.00000
40 -6.3044 1.00000
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48 -6.0652 1.00000
49 -6.0526 1.00000
50 -6.0285 1.00000
51 -5.9903 1.00000
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60 -5.8945 1.00000
61 -5.8841 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.75729
E6 (eV) : -19.9640
E8 (eV) : -17.7933
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389595.31683389042.34989************ -341.57733 -166.43954 -22.42341
Hartree399849.39912399392.88560************ -242.24216 -151.74527 19.66693
E(xc) -2991.59031 -2991.73370 -3010.55360 -0.38635 -0.20274 -0.13620
Local ************************807648.95300 566.56419 311.12284 -0.49838
n-local 309.51601 307.59595 244.80350 1.08709 1.89950 -0.68809
augment 3336.33047 3336.43496 3450.44978 0.43679 -0.25163 -0.37149
Kinetic 9863.14974 9857.39012 10172.63384 15.48883 4.41343 2.90303
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73438 -39.67043 -26.74138 0.02083 0.01808 -0.01921
-------------------------------------------------------------------------------------
Total -62.79283 -65.53839 6.65225 -0.60812 -1.18534 -1.56682
in kB -32.53026 -33.95262 3.44624 -0.31504 -0.61407 -0.81170
external pressure = -21.01 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.115E+02 0.613E+01 -.772E+03 0.116E+02 -.625E+01 0.772E+03 -.432E-01 0.112E+00 0.406E+00 0.644E-03 -.112E-02 0.901E-01
-.596E+01 -.154E+02 -.755E+03 0.595E+01 0.155E+02 0.754E+03 0.415E-02 -.160E+00 0.535E+00 -.591E-03 0.174E-02 0.908E-01
-.175E+01 -.120E+01 -.791E+03 0.175E+01 0.119E+01 0.791E+03 -.118E-02 0.158E-01 0.364E+00 -.316E-03 0.237E-03 0.906E-01
0.451E+01 -.176E+02 -.769E+03 -.452E+01 0.176E+02 0.769E+03 0.195E-01 -.157E-01 0.305E+00 0.210E-04 0.147E-02 0.922E-01
-.342E+01 0.798E+01 -.788E+03 0.343E+01 -.800E+01 0.787E+03 -.250E-01 0.173E-01 0.366E+00 0.106E-02 0.212E-04 0.908E-01
0.140E+02 0.557E+02 -.240E+04 -.144E+02 -.564E+02 0.240E+04 0.404E+00 0.751E+00 0.229E+01 -.992E-03 -.227E-03 0.295E-01
0.250E+02 0.559E+02 -.261E+04 -.250E+02 -.562E+02 0.261E+04 0.264E-01 0.316E+00 0.938E+00 -.435E-03 0.306E-03 0.263E-01
0.646E+02 0.503E+02 -.250E+04 -.652E+02 -.512E+02 0.250E+04 0.655E+00 0.879E+00 0.227E+01 -.257E-03 0.425E-03 0.286E-01
-.127E+02 0.629E+02 -.259E+04 0.127E+02 -.631E+02 0.259E+04 -.367E-01 0.215E+00 0.101E+01 0.103E-02 -.473E-03 0.266E-01
0.228E+02 -.773E+02 -.246E+04 -.225E+02 0.782E+02 0.245E+04 -.308E+00 -.919E+00 0.209E+01 -.972E-03 0.817E-03 0.293E-01
0.105E+02 -.218E+02 -.263E+04 -.106E+02 0.218E+02 0.263E+04 0.555E-01 -.361E-01 0.844E+00 0.129E-02 0.562E-04 0.263E-01
0.459E+02 -.272E+02 -.257E+04 -.463E+02 0.274E+02 0.257E+04 0.448E+00 -.262E+00 0.117E+01 0.116E-02 -.171E-03 0.285E-01
0.571E+01 0.803E+01 -.264E+04 -.575E+01 -.802E+01 0.264E+04 0.584E-01 0.438E-02 0.959E+00 0.888E-03 0.207E-03 0.267E-01
0.122E+02 0.169E+02 -.264E+04 -.122E+02 -.170E+02 0.264E+04 0.619E-01 0.145E+00 0.928E+00 -.925E-03 -.200E-03 0.262E-01
-.988E+00 0.119E+02 -.263E+04 0.947E+00 -.119E+02 0.263E+04 0.437E-01 -.382E-02 0.926E+00 0.570E-03 -.830E-03 0.263E-01
-.249E+02 0.185E+02 -.264E+04 0.250E+02 -.186E+02 0.264E+04 -.563E-02 0.102E+00 0.900E+00 0.336E-03 -.102E-02 0.258E-01
-.735E+02 0.244E+02 -.251E+04 0.740E+02 -.245E+02 0.251E+04 -.549E+00 0.176E+00 0.965E+00 0.693E-03 -.148E-02 0.279E-01
-.110E+02 -.209E+02 -.264E+04 0.110E+02 0.210E+02 0.264E+04 -.912E-01 -.975E-01 0.888E+00 -.894E-03 0.114E-02 0.267E-01
-.379E+02 -.810E+02 -.246E+04 0.384E+02 0.815E+02 0.246E+04 -.550E+00 -.522E+00 0.127E+00 -.106E-02 0.791E-03 0.293E-01
-.493E+01 -.472E+02 -.263E+04 0.498E+01 0.474E+02 0.263E+04 -.306E-01 -.170E+00 0.831E+00 -.129E-02 0.932E-03 0.263E-01
-.359E+02 -.286E+02 -.262E+04 0.360E+02 0.287E+02 0.262E+04 -.487E-01 -.284E-01 0.843E+00 0.941E-03 -.302E-03 0.265E-01
-.537E+02 0.500E+02 -.278E+03 0.568E+02 -.545E+02 0.279E+03 -.317E+01 0.480E+01 -.196E+01 -.981E-05 -.450E-04 -.238E-02
-.561E+02 -.622E+02 -.273E+03 0.605E+02 0.669E+02 0.270E+03 -.414E+01 -.467E+01 0.363E+01 -.381E-04 0.883E-04 -.209E-02
-.360E+02 0.324E+02 -.317E+03 0.428E+02 -.359E+02 0.319E+03 -.690E+01 0.362E+01 -.243E+01 -.321E-03 0.157E-03 -.253E-02
0.157E+02 -.934E+02 -.328E+03 -.157E+02 0.102E+03 0.330E+03 -.404E-01 -.806E+01 -.217E+01 -.529E-04 -.188E-03 -.254E-02
-.119E+02 -.800E+02 -.171E+04 -.225E+02 0.807E+02 0.171E+04 0.344E+02 -.847E+00 -.243E+01 -.546E-03 -.114E-03 -.143E-01
0.162E+03 -.406E+01 -.183E+04 -.196E+03 -.182E+02 0.181E+04 0.343E+02 0.220E+02 0.188E+02 -.283E-03 0.464E-03 -.152E-01
-.189E+03 0.285E+03 -.161E+04 0.207E+03 -.326E+03 0.160E+04 -.172E+02 0.415E+02 0.110E+02 0.377E-04 0.289E-04 -.145E-01
0.267E+03 0.119E+02 -.163E+04 -.319E+03 -.175E+02 0.164E+04 0.504E+02 0.610E+01 -.914E+01 -.611E-04 0.122E-03 -.147E-01
-.182E+03 -.200E+03 -.168E+04 0.185E+03 0.205E+03 0.169E+04 -.132E+01 -.684E+01 -.505E+01 -.137E-03 -.167E-03 -.144E-01
-----------------------------------------------------------------------------------------------
-.863E+02 -.581E+02 -.146E+02 0.000E+00 0.455E-12 0.864E-11 0.863E+02 0.581E+02 0.110E+02 -.128E-02 0.343E-03 0.369E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00014 6.36564 0.02458 0.008469 0.004344 -0.026847
9.61770 8.76554 0.01946 0.008369 -0.006093 -0.008286
8.23240 6.36682 0.02650 -0.000854 -0.005113 -0.033486
6.84350 8.76569 0.02941 -0.005131 0.002210 -0.017453
12.38606 3.96544 0.02738 0.004789 -0.002340 -0.028616
11.00338 1.56256 0.03695 -0.004636 -0.002883 -0.020989
9.61658 3.96503 0.02894 0.006028 -0.004585 -0.029523
2.68886 1.56556 0.02661 -0.006399 0.001020 -0.004642
15.15898 8.76631 0.03369 -0.000775 -0.004082 -0.019296
13.77063 6.36691 0.02103 0.007380 0.001933 -0.019993
12.38631 8.76591 0.02475 0.005450 -0.003423 -0.013019
5.45958 6.36603 0.02197 -0.011964 0.001711 -0.038199
8.22981 1.56335 0.03152 0.000551 -0.012095 -0.021115
6.84693 3.96287 0.02717 -0.006348 -0.001284 -0.045711
5.45821 1.56259 0.02780 0.012272 0.001839 -0.010924
4.07217 3.96299 0.02193 -0.000506 0.004075 -0.037178
12.38627 7.16214 2.31888 0.015915 -0.001360 0.009271
11.00216 4.75888 2.32112 0.027035 -0.000177 -0.023013
9.61959 7.16241 2.31919 0.001093 0.012955 -0.029327
13.77149 4.76028 2.31148 0.007910 0.005225 -0.015588
11.00414 9.56104 2.32392 -0.001251 -0.005891 0.001825
4.07743 2.36014 2.32294 -0.013882 0.007399 -0.024233
8.23439 9.56462 2.31438 -0.008565 0.019961 -0.009798
12.39003 2.35927 2.32595 0.020858 -0.000635 -0.007208
8.23339 4.75695 2.31753 -0.012000 0.021134 -0.068996
6.84404 7.16102 2.31541 -0.007666 0.015002 -0.043190
5.45792 4.75818 2.30509 -0.014933 0.006045 -0.030052
15.15849 7.16101 2.31667 -0.005498 -0.000605 -0.017493
9.61696 2.35776 2.32648 0.017245 -0.016304 -0.035460
13.77246 9.56268 2.32787 0.000977 -0.022706 -0.003190
6.84766 2.35824 2.32494 -0.026180 -0.006684 -0.041486
16.54507 9.55941 2.33495 0.010099 -0.014366 -0.008510
5.45563 3.14809 4.56301 0.006888 0.019535 0.030297
4.06580 5.55480 4.54736 0.002420 -0.000608 0.009471
2.67808 3.15116 4.57414 0.041051 0.012045 0.016600
12.38161 5.55315 4.57303 0.013003 -0.007184 -0.005423
6.84278 0.75466 4.58828 0.002991 -0.008112 -0.005333
11.00259 7.95667 4.58323 0.001242 0.007981 0.007691
4.07289 0.75684 4.58359 -0.002371 0.017757 0.005593
13.77325 7.96491 4.57667 0.002023 -0.008895 0.002036
9.62489 5.55463 4.56559 -0.007759 0.030077 -0.047384
8.24384 3.14527 4.56834 -0.035970 0.022521 -0.088493
6.84756 5.55978 4.54148 0.005920 -0.002816 0.007477
11.01085 3.14363 4.57878 0.015393 -0.003803 -0.034747
8.23160 7.98077 4.55716 -0.002096 -0.005321 0.005197
1.30185 0.75619 4.58862 -0.000431 0.008721 -0.002878
5.45903 7.96247 4.58110 0.004637 -0.018513 -0.008206
9.62007 0.75268 4.59263 -0.005539 -0.000149 -0.008575
6.83823 3.94016 6.79714 0.036724 0.018029 0.105422
5.45466 1.54044 6.89301 0.006094 0.033537 -0.059404
4.04570 3.94061 6.83128 0.052770 0.037453 0.026886
8.23185 1.54191 6.87885 0.000432 0.039397 0.011985
5.45824 6.36302 6.81504 -0.001644 -0.012975 0.018189
15.15506 8.75344 6.89567 -0.004749 0.005688 -0.023128
13.75195 6.36239 6.84064 0.029260 -0.008143 0.014068
12.38319 8.75406 6.89060 0.015831 0.010262 -0.009433
2.67973 1.54558 6.88855 0.009420 0.010170 -0.009126
12.38294 3.95106 6.88747 0.003539 0.000941 -0.045427
11.00124 1.54684 6.89801 -0.002410 0.013397 -0.030808
9.64004 3.94684 6.83652 -0.052131 0.009744 0.030560
9.62111 8.76485 6.88665 -0.020080 -0.015611 -0.023724
8.25568 6.39436 6.80403 -0.024069 -0.000536 -0.129878
6.84656 8.76401 6.89098 0.014125 -0.022518 -0.044223
11.00450 6.35584 6.89085 -0.002872 0.013623 -0.051389
8.26660 4.04039 9.63596 -0.039845 0.216094 -1.600864
8.29735 5.46787 8.74613 0.162176 0.060994 -0.094636
5.54494 4.80833 9.53998 -0.078206 0.183875 0.020070
4.73765 6.15075 9.50056 -0.000311 0.136694 0.149295
7.71844 4.83366 9.25425 -0.109528 -0.185062 0.386061
4.70449 5.21516 9.23794 0.014881 -0.240598 0.101561
8.40177 3.27389 10.90346 0.653058 0.221556 0.911598
6.41585 4.38832 11.66043 -1.450498 0.488082 0.673844
7.81614 4.54556 11.42422 0.718781 -1.071558 0.510904
-----------------------------------------------------------------------------------
total drift: -0.000360 0.000021 0.012078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.2694944571 eV
energy without entropy= -454.2679969475 energy(sigma->0) = -454.26899529
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.377 0.214 7.203 7.793
7 0.376 0.214 7.203 7.793
8 0.376 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.792
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.274 7.198 7.837
20 0.366 0.274 7.199 7.839
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.838
23 0.366 0.274 7.198 7.838
24 0.366 0.275 7.196 7.837
25 0.366 0.275 7.198 7.840
26 0.366 0.274 7.198 7.839
27 0.366 0.275 7.199 7.840
28 0.366 0.274 7.199 7.838
29 0.366 0.275 7.197 7.838
30 0.366 0.273 7.197 7.836
31 0.366 0.275 7.198 7.839
32 0.366 0.274 7.196 7.836
33 0.367 0.277 7.193 7.837
34 0.366 0.274 7.200 7.841
35 0.367 0.276 7.194 7.837
36 0.365 0.273 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.271 7.199 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.199 7.841
42 0.367 0.276 7.198 7.842
43 0.368 0.276 7.199 7.843
44 0.367 0.276 7.198 7.841
45 0.367 0.274 7.202 7.843
46 0.366 0.275 7.198 7.838
47 0.366 0.275 7.193 7.835
48 0.365 0.274 7.199 7.838
49 0.368 0.215 7.217 7.800
50 0.374 0.212 7.207 7.793
51 0.367 0.213 7.209 7.789
52 0.375 0.214 7.204 7.793
53 0.368 0.217 7.212 7.796
54 0.374 0.213 7.205 7.793
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.201 7.793
57 0.376 0.215 7.202 7.793
58 0.375 0.214 7.204 7.794
59 0.375 0.214 7.203 7.792
60 0.377 0.218 7.213 7.808
61 0.377 0.217 7.201 7.794
62 0.385 0.226 7.224 7.835
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.204 7.794
65 1.118 0.808 0.379 2.305
66 1.153 0.671 0.341 2.165
67 1.161 0.631 0.348 2.140
68 1.180 0.634 0.354 2.168
69 0.150 0.637 0.000 0.787
70 0.147 0.639 0.000 0.787
71 0.154 0.627 0.000 0.780
72 0.154 0.628 0.000 0.782
73 0.525 0.694 0.107 1.325
--------------------------------------------------
tot 29.45 21.62 462.42 513.49
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): 5944.795
User time (sec): 4847.946
System time (sec): 1096.849
Elapsed time (sec): 5951.893
Maximum memory used (kb): 206320.
Average memory used (kb): N/A
Minor page faults: 617890
Major page faults: 10
Voluntary context switches: 3327