iterations/neb2_max2_image02_iter9_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.01 23:38:52
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 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 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 42 2.77 26 2.77 31 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 62 2.77 42 2.77 38 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.79 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80
62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 64 2.77 66 2.77 49 2.78 62 2.79 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.17 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 43 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.542 0.400 0.330- 69 1.23 71 1.35 66 1.79 73 1.95
66 0.464 0.567 0.303- 69 1.02 65 1.79 62 2.17 60 2.77
67 0.245 0.509 0.331- 70 0.98 68 1.55
68 0.101 0.645 0.330- 70 0.97 67 1.55
69 0.438 0.516 0.326- 66 1.02 65 1.23
70 0.151 0.552 0.317- 68 0.97 67 0.98
71 0.597 0.341 0.372- 65 1.35
72 0.348 0.458 0.398-
73 0.469 0.472 0.392- 65 1.95
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
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660863440 0.662967910 0.000634250
0.411070740 0.913021170 0.000556710
0.410991640 0.663079440 0.000590870
0.160831740 0.913051030 0.000875070
0.910856670 0.412891560 0.000679710
0.911146390 0.162715150 0.001046360
0.661062820 0.412869860 0.000704860
0.160994340 0.163030340 0.000681930
0.910931980 0.912995230 0.001070320
0.910658970 0.663141800 0.000555050
0.660839900 0.912960710 0.000805920
0.160891520 0.663049660 0.000514230
0.661046260 0.162745370 0.000889210
0.411145790 0.412816980 0.000638830
0.411083500 0.162773750 0.000818930
0.160976010 0.412861660 0.000474790
0.744453690 0.745795360 0.079722240
0.744716700 0.495486900 0.079681890
0.494473580 0.746127560 0.079573420
0.994523630 0.495761400 0.079391190
0.494573160 0.995788180 0.079934750
0.244700150 0.245922420 0.079714610
0.244531690 0.996263660 0.079615140
0.994966720 0.245571470 0.079884500
0.494518620 0.495788780 0.079510210
0.244367520 0.745789840 0.079614110
0.244466680 0.495685450 0.079327510
0.994631750 0.745596650 0.079733750
0.744878160 0.245390630 0.079881760
0.744484070 0.995714630 0.080052450
0.494597520 0.245669240 0.079813310
0.994935140 0.995111560 0.080334650
0.328328390 0.328216810 0.157196140
0.077816930 0.578330910 0.156737470
0.077822440 0.328293300 0.157330280
0.827909040 0.578119510 0.157160410
0.578148200 0.078749750 0.157791790
0.578028350 0.828685040 0.157569690
0.327856090 0.078926000 0.157614090
0.827731210 0.829172540 0.157505380
0.578585950 0.578329570 0.157038150
0.579005890 0.328207160 0.157227870
0.327991540 0.578558560 0.156777390
0.828616070 0.327794800 0.157538480
0.327356450 0.830083090 0.156942790
0.077914510 0.078553950 0.157771040
0.078426480 0.827890340 0.158018060
0.828334720 0.078348050 0.157941510
0.412495170 0.409880630 0.235211530
0.411753880 0.160732220 0.236849480
0.160624840 0.409896780 0.235287930
0.661761190 0.161230270 0.237032220
0.161346000 0.660877940 0.235863080
0.910897700 0.911694950 0.237143320
0.909298550 0.662173190 0.235450550
0.661009740 0.911863790 0.236923580
0.161271640 0.160811460 0.236835500
0.910786410 0.411302730 0.236594660
0.911331590 0.161314900 0.237071470
0.662212390 0.411106150 0.236546310
0.411325840 0.911952640 0.236681130
0.411941290 0.663298760 0.234844400
0.161538590 0.911861450 0.236859030
0.661352350 0.661661310 0.236596390
0.542408770 0.400347820 0.330461450
0.463848390 0.566944990 0.302553340
0.245103190 0.509401040 0.330593150
0.100772360 0.645024220 0.330281630
0.438317180 0.515826840 0.326162740
0.151234380 0.551528910 0.317463270
0.596873400 0.340616910 0.371558030
0.348281430 0.458163100 0.397680070
0.469295090 0.472111770 0.391754070
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66086344 0.66296791 0.00063425
0.41107074 0.91302117 0.00055671
0.41099164 0.66307944 0.00059087
0.16083174 0.91305103 0.00087507
0.91085667 0.41289156 0.00067971
0.91114639 0.16271515 0.00104636
0.66106282 0.41286986 0.00070486
0.16099434 0.16303034 0.00068193
0.91093198 0.91299523 0.00107032
0.91065897 0.66314180 0.00055505
0.66083990 0.91296071 0.00080592
0.16089152 0.66304966 0.00051423
0.66104626 0.16274537 0.00088921
0.41114579 0.41281698 0.00063883
0.41108350 0.16277375 0.00081893
0.16097601 0.41286166 0.00047479
0.74445369 0.74579536 0.07972224
0.74471670 0.49548690 0.07968189
0.49447358 0.74612756 0.07957342
0.99452363 0.49576140 0.07939119
0.49457316 0.99578818 0.07993475
0.24470015 0.24592242 0.07971461
0.24453169 0.99626366 0.07961514
0.99496672 0.24557147 0.07988450
0.49451862 0.49578878 0.07951021
0.24436752 0.74578984 0.07961411
0.24446668 0.49568545 0.07932751
0.99463175 0.74559665 0.07973375
0.74487816 0.24539063 0.07988176
0.74448407 0.99571463 0.08005245
0.49459752 0.24566924 0.07981331
0.99493514 0.99511156 0.08033465
0.32832839 0.32821681 0.15719614
0.07781693 0.57833091 0.15673747
0.07782244 0.32829330 0.15733028
0.82790904 0.57811951 0.15716041
0.57814820 0.07874975 0.15779179
0.57802835 0.82868504 0.15756969
0.32785609 0.07892600 0.15761409
0.82773121 0.82917254 0.15750538
0.57858595 0.57832957 0.15703815
0.57900589 0.32820716 0.15722787
0.32799154 0.57855856 0.15677739
0.82861607 0.32779480 0.15753848
0.32735645 0.83008309 0.15694279
0.07791451 0.07855395 0.15777104
0.07842648 0.82789034 0.15801806
0.82833472 0.07834805 0.15794151
0.41249517 0.40988063 0.23521153
0.41175388 0.16073222 0.23684948
0.16062484 0.40989678 0.23528793
0.66176119 0.16123027 0.23703222
0.16134600 0.66087794 0.23586308
0.91089770 0.91169495 0.23714332
0.90929855 0.66217319 0.23545055
0.66100974 0.91186379 0.23692358
0.16127164 0.16081146 0.23683550
0.91078641 0.41130273 0.23659466
0.91133159 0.16131490 0.23707147
0.66221239 0.41110615 0.23654631
0.41132584 0.91195264 0.23668113
0.41194129 0.66329876 0.23484440
0.16153859 0.91186145 0.23685903
0.66135235 0.66166131 0.23659639
0.54240877 0.40034782 0.33046145
0.46384839 0.56694499 0.30255334
0.24510319 0.50940104 0.33059315
0.10077236 0.64502422 0.33028163
0.43831718 0.51582684 0.32616274
0.15123438 0.55152891 0.31746327
0.59687340 0.34061691 0.37155803
0.34828143 0.45816310 0.39768007
0.46929509 0.47211177 0.39175407
position of ions in cartesian coordinates (Angst):
11.00205504 6.36551048 0.01842649
9.61878614 8.76640594 0.01617377
8.23236991 6.36658134 0.01716620
6.84457717 8.76669264 0.02542289
12.38741920 3.96439332 0.01974722
11.00379110 1.56231543 0.03039928
9.61785974 3.96418496 0.02047788
2.68867837 1.56534173 0.01981171
15.16055340 8.76615688 0.03109538
13.77247679 6.36718009 0.01612554
12.38761642 8.76582543 0.02341392
5.45937007 6.36629541 0.01493962
8.23112376 1.56260558 0.02583370
6.84676174 3.96367724 0.01855955
5.45996922 1.56287808 0.02379189
4.07340236 3.96410623 0.01379379
12.38796145 7.16078125 2.31612337
11.00330521 4.75743548 2.31495111
9.61829877 7.16397088 2.31179979
13.77441107 4.76007110 2.30650557
11.00338374 9.56109640 2.32229730
4.07622425 2.36123305 2.31590170
8.23383503 9.56566174 2.31301186
12.39240842 2.35786339 2.32083742
8.23105784 4.76033399 2.30996339
6.84352602 7.16072825 2.31298193
5.45818444 4.75934186 2.30465551
15.16055878 7.15887333 2.31645776
9.61869935 2.35612705 2.32075781
13.77371303 9.56039020 2.32571677
6.84540765 2.35880214 2.31876917
16.54709564 9.55459981 2.33391536
5.45959686 3.15138563 4.56692704
4.06869641 5.55286525 4.55360157
2.68268673 3.15212005 4.57082413
12.38371994 5.55083548 4.56588900
6.84641590 0.75611859 4.58423211
11.00231525 7.95664953 4.57777957
4.07242960 0.75781086 4.57906950
13.77344805 7.96133027 4.57591121
9.62066450 5.55285238 4.56233705
8.23877948 3.15129297 4.56784888
6.84361899 5.55505104 4.55476135
11.00389642 3.14733368 4.57687285
8.23089124 7.97007295 4.55956661
1.29929012 0.75423861 4.58362927
5.45887443 7.94901919 4.59080580
9.61798176 0.75226165 4.58858184
6.84544468 3.93548376 6.83346230
5.45608454 1.54327625 6.88104870
4.05307331 3.93563883 6.83568191
8.23065123 1.54805830 6.88635774
5.45237002 6.34544356 6.85239140
15.15296530 8.75367219 6.88958546
13.75202451 6.35787995 6.84040641
12.38341870 8.75529332 6.88320149
2.67945252 1.54403708 6.88064255
12.37783264 3.94913811 6.87364557
10.99808218 1.54887087 6.88749805
9.62082787 3.94725064 6.87224088
9.61569107 8.75614641 6.87615773
8.24411437 6.36868715 6.82279629
6.84581957 8.75527085 6.88132615
11.00023247 6.35296511 6.87369583
8.23293898 3.84395414 9.60070224
8.28547092 5.44354292 8.78990432
5.54127304 4.89103260 9.60452844
4.69291191 6.19322349 9.59547803
7.71903812 4.95273015 9.47581434
4.73409273 5.29552487 9.22307375
8.50566757 3.27044564 10.79465701
6.40116485 4.39906965 11.55356529
7.82015481 4.53299832 11.38140069
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4616 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4226989E+04 (-0.2538445E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.423899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005080 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739061
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -404117.14052433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89180062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00236855
eigenvalues EBANDS = 2475.76577701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.98931272 eV
energy without entropy = 4226.98694417 energy(sigma->0) = 4226.98852321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4329780E+04 (-0.3928888E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.423899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005080 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739061
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -404117.14052433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89180062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00481018
eigenvalues EBANDS = -1854.01692981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.79095246 eV
energy without entropy = -102.79576264 energy(sigma->0) = -102.79255586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3228497E+03 (-0.3023020E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.423899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005080 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739061
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -404117.14052433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89180062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00094825
eigenvalues EBANDS = -2176.86280966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.64069424 eV
energy without entropy = -425.64164250 energy(sigma->0) = -425.64101033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8612413E+01 (-0.8467426E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.423899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005080 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739061
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -404117.14052433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89180062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01196488
eigenvalues EBANDS = -2185.48623954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.25310750 eV
energy without entropy = -434.26507238 energy(sigma->0) = -434.25709579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.3018711E+00 (-0.3010487E+00)
number of electron 674.0000009 magnetization 69.8681491
augmentation part 188.3070437 magnetization 53.6793302
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.423899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99132E+01 rms(broyden)= 0.99128E+01
rms(prec ) = 0.99885E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739061
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -404117.14052433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89180062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01198740
eigenvalues EBANDS = -2185.78813316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.55497859 eV
energy without entropy = -434.56696599 energy(sigma->0) = -434.55897439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9693
total energy-change (2. order) : 0.4815730E+02 (-0.1106562E+02)
number of electron 674.0000010 magnetization 67.1899378
augmentation part 199.2845656 magnetization 50.0289659
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.790149 electrons x Angstroem
Tr[quadrupol] -14385.558774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018265 eV
added-field ion interaction 6.758338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72527E+01 rms(broyden)= 0.72523E+01
rms(prec ) = 0.77846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9036
0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.39238404
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403286.29854883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.83193886
PAW double counting = 52021.11881294 -50312.98249309
entropy T*S EENTRO = 0.01236788
eigenvalues EBANDS = -2890.43272150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.39768312 eV
energy without entropy = -386.41005100 energy(sigma->0) = -386.40180575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11278
total energy-change (2. order) :-0.4131115E+03 (-0.4371433E+02)
number of electron 674.0000008 magnetization 65.7184805
augmentation part 181.4771981 magnetization 46.1153374
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.328487 electrons x Angstroem
Tr[quadrupol] -14391.116533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.171664 eV
added-field ion interaction -318.474630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15769E+02 rms(broyden)= 0.15769E+02
rms(prec ) = 0.20787E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5891
1.0505 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1034.00601777
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -404042.64415664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43933974
PAW double counting = 55864.01786807 -54188.85073589
entropy T*S EENTRO = -0.01588900
eigenvalues EBANDS = -2179.42217746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -799.50915686 eV
energy without entropy = -799.49326785 energy(sigma->0) = -799.50386052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) : 0.3044802E+03 (-0.1019404E+02)
number of electron 674.0000010 magnetization 62.8735713
augmentation part 195.5726480 magnetization 51.1765107
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.799008 electrons x Angstroem
Tr[quadrupol] -14399.502163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094682 eV
added-field ion interaction 79.798105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91168E+01 rms(broyden)= 0.91165E+01
rms(prec ) = 0.10177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
1.3743 0.3171 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.35573354
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403824.15948167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.04241011
PAW double counting = 57850.90444149 -56199.68293290
entropy T*S EENTRO = -0.01040346
eigenvalues EBANDS = -2468.43935010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.02900640 eV
energy without entropy = -495.01860294 energy(sigma->0) = -495.02553858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) : 0.5331621E+02 (-0.6631073E+01)
number of electron 674.0000009 magnetization 60.7154494
augmentation part 199.3176637 magnetization 49.3059492
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.950271 electrons x Angstroem
Tr[quadrupol] -14378.206362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026418 eV
added-field ion interaction -33.645176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67577E+01 rms(broyden)= 0.67575E+01
rms(prec ) = 0.92724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
1.6351 0.6362 0.3602 0.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.98071719
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403211.92637654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79803288
PAW double counting = 60562.53481284 -58940.75943340
entropy T*S EENTRO = -0.00704682
eigenvalues EBANDS = -2889.29408177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.71279905 eV
energy without entropy = -441.70575223 energy(sigma->0) = -441.71045011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) : 0.6586266E+02 (-0.3469797E+01)
number of electron 674.0000010 magnetization 58.6109319
augmentation part 199.4578786 magnetization 42.7770706
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.937373 electrons x Angstroem
Tr[quadrupol] -14412.467672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.109807 eV
added-field ion interaction -51.253184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24785E+01 rms(broyden)= 0.24781E+01
rms(prec ) = 0.32735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7027
1.7204 0.6771 0.6771 0.3194 0.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.28931986
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403977.41403098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75970404
PAW double counting = 60684.06626367 -59056.05402930
entropy T*S EENTRO = -0.01122005
eigenvalues EBANDS = -2048.44672552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85014170 eV
energy without entropy = -375.83892165 energy(sigma->0) = -375.84640168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) : 0.7459965E+00 (-0.1868724E+01)
number of electron 674.0000010 magnetization 56.9794966
augmentation part 201.0306728 magnetization 40.2898273
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.793920 electrons x Angstroem
Tr[quadrupol] -14409.647260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018440 eV
added-field ion interaction -32.846946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34863E+01 rms(broyden)= 0.34859E+01
rms(prec ) = 0.40514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
2.0672 0.7039 0.4854 0.4854 0.1199 0.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.78692518
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403849.28976350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96304981
PAW double counting = 61160.63402610 -59535.67115757
entropy T*S EENTRO = -0.01610939
eigenvalues EBANDS = -2191.47169243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.10414524 eV
energy without entropy = -375.08803584 energy(sigma->0) = -375.09877544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10018
total energy-change (2. order) : 0.2457200E+01 (-0.4369768E+00)
number of electron 674.0000010 magnetization 55.5212992
augmentation part 201.0819543 magnetization 37.7986754
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.235556 electrons x Angstroem
Tr[quadrupol] -14409.409210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001623 eV
added-field ion interaction -8.340062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24511E+01 rms(broyden)= 0.24511E+01
rms(prec ) = 0.31475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
2.1525 0.6912 0.5062 0.5062 0.1198 0.3151 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.31062615
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403840.52205618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32434808
PAW double counting = 61834.87473438 -60216.19755993
entropy T*S EENTRO = 0.00033917
eigenvalues EBANDS = -2215.39795394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.64694570 eV
energy without entropy = -372.64728486 energy(sigma->0) = -372.64705875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) :-0.1414296E+01 (-0.2979660E+00)
number of electron 674.0000010 magnetization 54.1186097
augmentation part 200.7944872 magnetization 38.3591557
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.125627 electrons x Angstroem
Tr[quadrupol] -14404.968396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000462 eV
added-field ion interaction -5.197599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14680E+01 rms(broyden)= 0.14678E+01
rms(prec ) = 0.15624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
2.1043 0.6679 0.6679 0.5949 0.5949 0.1198 0.2900 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.45425021
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403779.21281424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.87721506
PAW double counting = 62211.34968823 -60596.28070336
entropy T*S EENTRO = -0.00822238
eigenvalues EBANDS = -2274.20123166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.06124158 eV
energy without entropy = -374.05301919 energy(sigma->0) = -374.05850078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) :-0.4931222E+01 (-0.1427642E+00)
number of electron 674.0000010 magnetization 52.8308423
augmentation part 200.7045444 magnetization 37.0142146
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.067560 electrons x Angstroem
Tr[quadrupol] -14401.348503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -2.190431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15210E+01 rms(broyden)= 0.15210E+01
rms(prec ) = 0.17852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
2.0307 0.9077 0.9077 0.5032 0.5032 0.1198 0.3215 0.3215 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.46174647
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403720.51287093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.89302005
PAW double counting = 62107.01984397 -60490.01628185
entropy T*S EENTRO = -0.00315027
eigenvalues EBANDS = -2339.79534806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99246403 eV
energy without entropy = -378.98931377 energy(sigma->0) = -378.99141394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) :-0.2405385E+01 (-0.8492316E-01)
number of electron 674.0000010 magnetization 50.3599952
augmentation part 200.6220028 magnetization 34.5655408
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.005310 electrons x Angstroem
Tr[quadrupol] -14400.279493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.156331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13626E+01 rms(broyden)= 0.13626E+01
rms(prec ) = 0.16663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
1.9922 1.1904 1.1904 0.4898 0.4898 0.5238 0.1198 0.3794 0.2965 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49597887
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403703.51805919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58376217
PAW double counting = 61964.39557684 -60344.78355064
entropy T*S EENTRO = -0.00869904
eigenvalues EBANDS = -2362.52343428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.39784870 eV
energy without entropy = -381.38914966 energy(sigma->0) = -381.39494902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) :-0.5846754E+01 (-0.1771375E+00)
number of electron 674.0000010 magnetization 47.5355683
augmentation part 200.4030279 magnetization 32.2604276
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.174962 electrons x Angstroem
Tr[quadrupol] -14399.027744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000896 eV
added-field ion interaction 9.326810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13509E+01 rms(broyden)= 0.13509E+01
rms(prec ) = 0.16178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7049
2.0821 1.3314 1.3314 0.6928 0.5198 0.5198 0.1198 0.3914 0.2783 0.2783
0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.97822525
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403689.33163423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.87034196
PAW double counting = 61966.55200933 -60345.38109678
entropy T*S EENTRO = -0.01286818
eigenvalues EBANDS = -2389.88015671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.24460279 eV
energy without entropy = -387.23173461 energy(sigma->0) = -387.24031339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11098
total energy-change (2. order) :-0.3541151E+01 (-0.1385393E+00)
number of electron 674.0000010 magnetization 45.5875913
augmentation part 200.2593712 magnetization 30.6580035
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.371428 electrons x Angstroem
Tr[quadrupol] -14398.299878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004036 eV
added-field ion interaction 24.232712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92147E+00 rms(broyden)= 0.92145E+00
rms(prec ) = 0.10809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
2.0590 1.9264 1.0557 0.7634 0.5400 0.5400 0.5157 0.1198 0.3109 0.3109
0.2841 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.88098708
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403676.77273654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13443246
PAW double counting = 62041.89891855 -60420.43559687
entropy T*S EENTRO = -0.01207591
eigenvalues EBANDS = -2418.44025880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.78575345 eV
energy without entropy = -390.77367754 energy(sigma->0) = -390.78172815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10563
total energy-change (2. order) :-0.2941121E+01 (-0.6019409E-01)
number of electron 674.0000010 magnetization 44.0495964
augmentation part 200.2739119 magnetization 29.9594175
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.458472 electrons x Angstroem
Tr[quadrupol] -14397.973973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006149 eV
added-field ion interaction 34.015366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78627E+00 rms(broyden)= 0.78626E+00
rms(prec ) = 0.87956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
2.2171 1.8738 0.8976 0.8976 0.5527 0.5527 0.4807 0.1198 0.3762 0.3762
0.2950 0.2359 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.66152746
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403655.86818759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.82551132
PAW double counting = 62014.74006977 -60393.05746717
entropy T*S EENTRO = -0.01139966
eigenvalues EBANDS = -2449.97750513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.72687443 eV
energy without entropy = -393.71547476 energy(sigma->0) = -393.72307454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) :-0.1863283E+01 (-0.2570783E-01)
number of electron 674.0000010 magnetization 41.5397064
augmentation part 200.3333832 magnetization 28.0874192
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.536793 electrons x Angstroem
Tr[quadrupol] -14397.015134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008430 eV
added-field ion interaction 36.623070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71534E+00 rms(broyden)= 0.71533E+00
rms(prec ) = 0.79003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
2.4210 1.7424 0.9351 0.9351 0.7228 0.7228 0.5201 0.5201 0.1198 0.3801
0.2928 0.2928 0.2665 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.26695147
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403635.54990070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.37149119
PAW double counting = 61981.94163895 -60360.19657194
entropy T*S EENTRO = -0.01291499
eigenvalues EBANDS = -2473.37142773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.59015718 eV
energy without entropy = -395.57724219 energy(sigma->0) = -395.58585218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.2445788E+01 (-0.4891325E-01)
number of electron 674.0000010 magnetization 37.6364907
augmentation part 200.3827548 magnetization 25.1984682
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.601879 electrons x Angstroem
Tr[quadrupol] -14396.268918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010598 eV
added-field ion interaction 41.063626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73312E+00 rms(broyden)= 0.73311E+00
rms(prec ) = 0.81111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7619
2.6959 1.7453 1.3323 1.3323 0.7032 0.7032 0.5242 0.5242 0.4241 0.1198
0.3048 0.3048 0.2779 0.1990 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.70533892
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403616.32533881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.62218025
PAW double counting = 61942.43569052 -60320.51449054
entropy T*S EENTRO = -0.00912685
eigenvalues EBANDS = -2497.91077478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.03594473 eV
energy without entropy = -398.02681788 energy(sigma->0) = -398.03290244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12264
total energy-change (2. order) :-0.3128981E+01 (-0.8931133E-01)
number of electron 674.0000010 magnetization 32.2937637
augmentation part 200.3815446 magnetization 21.1202688
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.675199 electrons x Angstroem
Tr[quadrupol] -14395.241545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013337 eV
added-field ion interaction 42.036838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64608E+00 rms(broyden)= 0.64607E+00
rms(prec ) = 0.71118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8313
3.4115 2.0695 1.4864 1.4864 0.7118 0.7118 0.5318 0.5318 0.6145 0.1198
0.3336 0.3336 0.3026 0.2568 0.2023 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.67581197
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403597.27206770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.38285200
PAW double counting = 61867.86739836 -60245.35273903
entropy T*S EENTRO = -0.00828636
eigenvalues EBANDS = -2519.41847153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.16492572 eV
energy without entropy = -401.15663936 energy(sigma->0) = -401.16216360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13102
total energy-change (2. order) :-0.4588786E+01 (-0.1582937E+00)
number of electron 674.0000010 magnetization 27.4152222
augmentation part 200.2042360 magnetization 18.1105754
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.670512 electrons x Angstroem
Tr[quadrupol] -14394.851393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013153 eV
added-field ion interaction 29.741716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49413E+00 rms(broyden)= 0.49412E+00
rms(prec ) = 0.51592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8895
4.4221 2.2171 1.5652 1.5652 0.7644 0.7644 0.5328 0.5328 0.5833 0.4467
0.1198 0.3357 0.3090 0.3090 0.2582 0.1994 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.38087461
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403597.99985283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.88885105
PAW double counting = 61715.98711384 -60091.97541974
entropy T*S EENTRO = -0.01848664
eigenvalues EBANDS = -2508.97736865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.75371178 eV
energy without entropy = -405.73522515 energy(sigma->0) = -405.74754957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12739
total energy-change (2. order) :-0.3743608E+01 (-0.1192251E+00)
number of electron 674.0000010 magnetization 24.2228989
augmentation part 200.0274377 magnetization 16.8922354
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.562425 electrons x Angstroem
Tr[quadrupol] -14395.772885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009254 eV
added-field ion interaction 23.269270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45251E+00 rms(broyden)= 0.45249E+00
rms(prec ) = 0.46108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8983
4.9067 2.3215 1.6255 1.6255 0.7871 0.7871 0.5325 0.5325 0.5326 0.5326
0.1198 0.3401 0.3038 0.3038 0.2775 0.2465 0.2000 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.91232729
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403612.71008127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84209328
PAW double counting = 61582.25396494 -59957.28018796
entropy T*S EENTRO = -0.02577941
eigenvalues EBANDS = -2489.45023348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49732004 eV
energy without entropy = -409.47154063 energy(sigma->0) = -409.48872690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11683
total energy-change (2. order) :-0.1646846E+01 (-0.4222961E-01)
number of electron 674.0000010 magnetization 24.1202814
augmentation part 199.9605718 magnetization 18.3554958
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.427598 electrons x Angstroem
Tr[quadrupol] -14396.708300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005349 eV
added-field ion interaction 16.415261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47752E+00 rms(broyden)= 0.47751E+00
rms(prec ) = 0.48442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
4.8614 2.2921 1.6063 1.6063 0.7859 0.7859 0.5324 0.5324 0.5463 0.5463
0.1198 0.3349 0.3092 0.3092 0.2780 0.2504 0.1998 0.1944 0.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.06222302
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403625.78772167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42692998
PAW double counting = 61510.52000305 -59885.33410200
entropy T*S EENTRO = -0.03104824
eigenvalues EBANDS = -2469.96102696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.14416626 eV
energy without entropy = -411.11311802 energy(sigma->0) = -411.13381685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.5819701E-01 (-0.1812174E-02)
number of electron 674.0000010 magnetization 24.8381581
augmentation part 199.9585670 magnetization 19.1263323
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.418051 electrons x Angstroem
Tr[quadrupol] -14396.701063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005113 eV
added-field ion interaction 14.801460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47390E+00 rms(broyden)= 0.47390E+00
rms(prec ) = 0.48080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8345
4.8529 2.2548 1.5944 1.5944 0.7894 0.7894 0.5013 0.5322 0.5322 0.5560
0.5560 0.1198 0.3345 0.3140 0.3140 0.2912 0.2536 0.1998 0.1949 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.44865839
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403626.33357840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37318128
PAW double counting = 61508.60880396 -59883.42935637
entropy T*S EENTRO = -0.03119735
eigenvalues EBANDS = -2467.79945135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20236327 eV
energy without entropy = -411.17116592 energy(sigma->0) = -411.19196416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) : 0.2645265E+00 (-0.1233303E-02)
number of electron 674.0000010 magnetization 27.4995075
augmentation part 199.9728895 magnetization 21.3268568
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.445030 electrons x Angstroem
Tr[quadrupol] -14396.316147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005794 eV
added-field ion interaction 15.756658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45869E+00 rms(broyden)= 0.45869E+00
rms(prec ) = 0.46879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
5.3146 2.0824 2.1432 1.5526 1.5526 0.8204 0.8204 0.5312 0.5312 0.6371
0.6371 0.4148 0.1198 0.3473 0.3103 0.3103 0.2925 0.2561 0.1999 0.1951
0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.40317540
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403621.15131344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62941951
PAW double counting = 61528.41132893 -59903.27881473
entropy T*S EENTRO = -0.03083887
eigenvalues EBANDS = -2473.88137017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93783680 eV
energy without entropy = -410.90699792 energy(sigma->0) = -410.92755717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14246
total energy-change (2. order) : 0.6158436E+00 (-0.1509061E-01)
number of electron 674.0000010 magnetization 31.3821396
augmentation part 200.0504133 magnetization 23.3756019
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.526435 electrons x Angstroem
Tr[quadrupol] -14394.799592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008108 eV
added-field ion interaction 18.638880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46203E+00 rms(broyden)= 0.46202E+00
rms(prec ) = 0.49129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
5.8221 3.6754 2.0721 1.5106 1.5106 0.8690 0.8690 0.5311 0.5311 0.6912
0.6912 0.4395 0.1198 0.3586 0.3075 0.3075 0.2987 0.2698 0.2615 0.1996
0.1954 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.28308293
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403597.87450055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40324670
PAW double counting = 61607.45951304 -59982.59446036
entropy T*S EENTRO = -0.01671619
eigenvalues EBANDS = -2499.94273537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32199321 eV
energy without entropy = -410.30527702 energy(sigma->0) = -410.31642115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14756
total energy-change (2. order) : 0.7574332E+00 (-0.2158515E-01)
number of electron 674.0000010 magnetization 34.3629489
augmentation part 200.1167592 magnetization 24.7466465
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.629789 electrons x Angstroem
Tr[quadrupol] -14393.340014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011604 eV
added-field ion interaction 22.298220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49012E+00 rms(broyden)= 0.49011E+00
rms(prec ) = 0.49863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
5.6437 5.3057 2.0672 1.5178 1.5178 0.9090 0.9090 0.5310 0.5310 0.6784
0.6784 0.1198 0.3693 0.3693 0.3629 0.3629 0.3034 0.3034 0.2588 0.2245
0.1998 0.1937 0.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.93892708
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403574.01779812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46036908
PAW double counting = 61684.86495743 -60060.24415685
entropy T*S EENTRO = -0.01301987
eigenvalues EBANDS = -2527.51441531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56455999 eV
energy without entropy = -409.55154011 energy(sigma->0) = -409.56022003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12809
total energy-change (2. order) : 0.7121853E+00 (-0.8342614E-02)
number of electron 674.0000010 magnetization 24.0571903
augmentation part 200.1296128 magnetization 13.7096530
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.703563 electrons x Angstroem
Tr[quadrupol] -14392.258894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014481 eV
added-field ion interaction 24.910255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58467E+00 rms(broyden)= 0.58466E+00
rms(prec ) = 0.59107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
7.6014 2.1483 1.5646 1.5646 1.5826 1.5826 0.8857 0.8857 0.7181 0.7181
0.5313 0.5313 0.4704 0.4704 0.1198 0.3492 0.3492 0.3114 0.3114 0.2585
0.2435 0.1997 0.1946 0.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.54808484
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403559.01083287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.31435368
PAW double counting = 61727.48876585 -60102.87936887
entropy T*S EENTRO = -0.00929438
eigenvalues EBANDS = -2545.26465946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85237465 eV
energy without entropy = -408.84308026 energy(sigma->0) = -408.84927652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16466
total energy-change (2. order) :-0.1980269E+01 (-0.1177074E+00)
number of electron 674.0000010 magnetization 17.0729162
augmentation part 200.0619827 magnetization 10.1019558
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.424242 electrons x Angstroem
Tr[quadrupol] -14397.414861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005265 eV
added-field ion interaction 31.475775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53051E+00 rms(broyden)= 0.53049E+00
rms(prec ) = 0.55786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
10.4293 2.2002 1.7526 1.7526 1.7162 1.7162 0.9248 0.9248 0.7141 0.7141
0.5314 0.5314 0.5094 0.5094 0.1198 0.3481 0.3481 0.3051 0.3051 0.2604
0.2475 0.2475 0.1997 0.1947 0.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.12282072
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403618.03273703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15382405
PAW double counting = 61558.41300479 -59933.75740518
entropy T*S EENTRO = -0.02250709
eigenvalues EBANDS = -2492.67022083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83264401 eV
energy without entropy = -410.81013691 energy(sigma->0) = -410.82514164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15979
total energy-change (2. order) :-0.9212012E+00 (-0.6109058E-01)
number of electron 674.0000010 magnetization 12.0051586
augmentation part 199.9901373 magnetization 8.2804222
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.059302 electrons x Angstroem
Tr[quadrupol] -14400.224139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 2.276590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59538E+00 rms(broyden)= 0.59535E+00
rms(prec ) = 0.61245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
13.1360 2.1667 1.8031 1.8031 1.8264 1.8264 0.9740 0.9740 0.6908 0.6908
0.5314 0.5314 0.5269 0.5269 0.1198 0.3703 0.3703 0.3205 0.3205 0.3051
0.2587 0.2477 0.1997 0.1948 0.1548 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.92879822
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403663.76115533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14176127
PAW double counting = 61450.07800642 -59825.65100706
entropy T*S EENTRO = -0.02263921
eigenvalues EBANDS = -2417.42818610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75384522 eV
energy without entropy = -411.73120601 energy(sigma->0) = -411.74629881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14867
total energy-change (2. order) :-0.1205670E+01 (-0.2203203E-01)
number of electron 674.0000010 magnetization 5.1689999
augmentation part 199.9504162 magnetization 3.3148697
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.181698 electrons x Angstroem
Tr[quadrupol] -14402.844602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction -4.264692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53138E+00 rms(broyden)= 0.53137E+00
rms(prec ) = 0.53902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
15.9158 2.0860 1.9514 1.9514 1.7136 1.7136 1.0114 1.0114 0.6888 0.6888
0.5313 0.5313 0.5883 0.5883 0.4135 0.4135 0.1198 0.3264 0.3264 0.3062
0.2855 0.2570 0.2404 0.1997 0.1947 0.1545 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.38665362
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403698.65843368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84690339
PAW double counting = 61405.67437861 -59781.69721857
entropy T*S EENTRO = -0.00034524
eigenvalues EBANDS = -2375.47202962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95951491 eV
energy without entropy = -412.95916967 energy(sigma->0) = -412.95939983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14725
total energy-change (2. order) :-0.7561445E+00 (-0.2210240E-01)
number of electron 674.0000010 magnetization 4.1805668
augmentation part 199.9608599 magnetization 3.3211677
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.379501 electrons x Angstroem
Tr[quadrupol] -14405.884146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004213 eV
added-field ion interaction -21.362589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36222E+00 rms(broyden)= 0.36221E+00
rms(prec ) = 0.39036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
16.4320 2.0654 2.0332 2.0332 1.6406 1.6406 0.9878 0.9878 0.6850 0.6850
0.5312 0.5312 0.6754 0.6042 0.4149 0.4149 0.1198 0.3356 0.3356 0.2964
0.2893 0.2893 0.2591 0.2479 0.1997 0.1947 0.1547 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.28550883
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403738.37283872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01742344
PAW double counting = 61365.42553436 -59742.13182484
entropy T*S EENTRO = 0.01017755
eigenvalues EBANDS = -2317.91021659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71565939 eV
energy without entropy = -413.72583694 energy(sigma->0) = -413.71905191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) :-0.3609896E+00 (-0.1159187E-02)
number of electron 674.0000010 magnetization 4.3343198
augmentation part 199.9835530 magnetization 3.6708746
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.377813 electrons x Angstroem
Tr[quadrupol] -14405.823916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004176 eV
added-field ion interaction -26.903810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32822E+00 rms(broyden)= 0.32822E+00
rms(prec ) = 0.35701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
17.7544 2.1724 2.1724 1.9236 1.6333 1.6333 1.1123 1.1123 0.8907 0.8907
0.5314 0.5314 0.6265 0.6265 0.5794 0.5032 0.5032 0.1198 0.3872 0.3297
0.3169 0.3169 0.2828 0.2574 0.2426 0.1997 0.1947 0.1546 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.74432529
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403738.20847034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59229490
PAW double counting = 61367.60402176 -59744.57593889
entropy T*S EENTRO = 0.00516523
eigenvalues EBANDS = -2312.19862353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07664900 eV
energy without entropy = -414.08181423 energy(sigma->0) = -414.07837074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10909
total energy-change (2. order) :-0.3923915E+00 (-0.1846583E-02)
number of electron 674.0000010 magnetization 4.0472564
augmentation part 200.0281724 magnetization 3.3809090
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.370132 electrons x Angstroem
Tr[quadrupol] -14405.189942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004008 eV
added-field ion interaction -28.565517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26921E+00 rms(broyden)= 0.26921E+00
rms(prec ) = 0.28301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
20.3004 2.2870 2.2870 1.7457 1.7457 1.5580 1.3187 1.3187 0.9902 0.9902
0.6871 0.6871 0.5314 0.5314 0.5821 0.4708 0.4708 0.1198 0.3962 0.3294
0.3294 0.3055 0.3055 0.2708 0.2576 0.2432 0.1997 0.1947 0.1546 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.08278580
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403721.40518765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07491408
PAW double counting = 61404.00727179 -59781.47557312
entropy T*S EENTRO = 0.00491168
eigenvalues EBANDS = -2326.71873969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46904053 eV
energy without entropy = -414.47395221 energy(sigma->0) = -414.47067776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.4975517E+00 (-0.2274302E-02)
number of electron 674.0000010 magnetization 3.5846655
augmentation part 200.0763788 magnetization 2.9734189
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.367570 electrons x Angstroem
Tr[quadrupol] -14404.828118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003953 eV
added-field ion interaction -29.464468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20980E+00 rms(broyden)= 0.20980E+00
rms(prec ) = 0.22349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
21.2327 2.4468 2.4468 1.7134 1.7134 1.4242 1.2984 1.2984 1.0832 1.0832
0.6950 0.6950 0.5313 0.5313 0.5423 0.5423 0.4717 0.4717 0.1198 0.3564
0.3564 0.3106 0.3106 0.2890 0.2619 0.2562 0.2416 0.1997 0.1947 0.1546
0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.18389075
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403703.58189078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40157453
PAW double counting = 61447.51046653 -59825.59885797
entropy T*S EENTRO = 0.00410137
eigenvalues EBANDS = -2342.84645326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96659225 eV
energy without entropy = -414.97069362 energy(sigma->0) = -414.96795937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.1627636E+00 (-0.7960395E-03)
number of electron 674.0000010 magnetization 3.2512548
augmentation part 200.0873639 magnetization 2.7186229
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.369078 electrons x Angstroem
Tr[quadrupol] -14404.966401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003985 eV
added-field ion interaction -28.484165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17898E+00 rms(broyden)= 0.17898E+00
rms(prec ) = 0.19192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
21.8016 2.6033 2.6033 1.6726 1.6726 1.3191 1.3191 1.3910 1.1561 1.1561
0.7274 0.7274 0.5313 0.5313 0.5841 0.5841 0.5010 0.5010 0.1198 0.3722
0.3722 0.3198 0.3198 0.3102 0.2838 0.2575 0.2423 0.2423 0.1997 0.1947
0.1546 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.16416103
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403699.46570452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15791405
PAW double counting = 61453.60235202 -59831.85337339
entropy T*S EENTRO = 0.00321643
eigenvalues EBANDS = -2347.69849800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12935582 eV
energy without entropy = -415.13257224 energy(sigma->0) = -415.13042796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10604
total energy-change (2. order) :-0.1536710E+00 (-0.7371341E-03)
number of electron 674.0000010 magnetization 3.0768684
augmentation part 200.1020732 magnetization 2.6010184
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.352715 electrons x Angstroem
Tr[quadrupol] -14404.810889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003640 eV
added-field ion interaction -27.221380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15321E+00 rms(broyden)= 0.15321E+00
rms(prec ) = 0.16569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
22.0620 2.6882 2.6882 1.6693 1.6693 1.3550 1.3550 1.4851 1.1061 1.1061
0.7641 0.7641 0.5313 0.5313 0.6051 0.6051 0.5165 0.5165 0.4094 0.4094
0.1198 0.3278 0.3176 0.3176 0.2885 0.2580 0.2545 0.2440 0.1546 0.1693
0.1947 0.1997 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.42729171
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403689.90807392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91261012
PAW double counting = 61459.41169051 -59837.79721780
entropy T*S EENTRO = 0.00259486
eigenvalues EBANDS = -2358.29249891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28302685 eV
energy without entropy = -415.28562171 energy(sigma->0) = -415.28389180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.1310221E+00 (-0.5160590E-03)
number of electron 674.0000010 magnetization 2.8614319
augmentation part 200.1166198 magnetization 2.4091094
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.334196 electrons x Angstroem
Tr[quadrupol] -14404.505405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003267 eV
added-field ion interaction -24.794988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12096E+00 rms(broyden)= 0.12096E+00
rms(prec ) = 0.12764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
22.3735 2.7616 2.7616 1.8724 1.6445 1.6445 1.3967 1.3967 0.9544 0.9544
0.8930 0.8930 0.6828 0.6828 0.5313 0.5313 0.5456 0.4757 0.4757 0.1198
0.3880 0.3408 0.3241 0.3146 0.3146 0.2844 0.2579 0.2506 0.2415 0.1997
0.1947 0.1546 0.1693 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.85405600
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403677.39931834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70825564
PAW double counting = 61464.47074791 -59842.92340489
entropy T*S EENTRO = 0.00183642
eigenvalues EBANDS = -2373.08679830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41404898 eV
energy without entropy = -415.41588540 energy(sigma->0) = -415.41466112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10905
total energy-change (2. order) :-0.1456630E+00 (-0.4823638E-03)
number of electron 674.0000010 magnetization 2.5066178
augmentation part 200.1294051 magnetization 2.0866483
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.300061 electrons x Angstroem
Tr[quadrupol] -14403.940013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002634 eV
added-field ion interaction -21.367114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10064E+00 rms(broyden)= 0.10064E+00
rms(prec ) = 0.10394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
22.6584 2.9473 2.9473 2.2359 1.4440 1.4440 1.5659 1.5659 0.9988 0.9988
0.9449 0.9449 0.7079 0.7079 0.5313 0.5313 0.5807 0.4738 0.4738 0.4430
0.1198 0.3797 0.3212 0.3212 0.3246 0.3154 0.2849 0.2571 0.2438 0.2438
0.1997 0.1947 0.1546 0.1693 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.28256272
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403658.93215842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49849494
PAW double counting = 61464.97980265 -59843.37865240
entropy T*S EENTRO = 0.00147648
eigenvalues EBANDS = -2394.97181455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55971199 eV
energy without entropy = -415.56118848 energy(sigma->0) = -415.56020415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11542
total energy-change (2. order) :-0.1201195E+00 (-0.6412277E-03)
number of electron 674.0000010 magnetization 1.7746756
augmentation part 200.1410363 magnetization 1.4074834
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.238148 electrons x Angstroem
Tr[quadrupol] -14403.119403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001659 eV
added-field ion interaction -16.247806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84471E-01 rms(broyden)= 0.84469E-01
rms(prec ) = 0.88464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
23.0805 3.4665 3.4665 2.3841 1.4933 1.4933 1.5035 1.5035 1.1280 1.1280
1.0003 0.8884 0.7559 0.7559 0.5313 0.5313 0.6576 0.5294 0.4990 0.4990
0.4143 0.1198 0.3517 0.3517 0.3136 0.3136 0.2937 0.2780 0.2575 0.2444
0.2420 0.1997 0.1947 0.1546 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.40284529
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403634.44683711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32007997
PAW double counting = 61463.69276520 -59841.94827626
entropy T*S EENTRO = 0.00102484
eigenvalues EBANDS = -2424.66201001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67983151 eV
energy without entropy = -415.68085635 energy(sigma->0) = -415.68017312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12865
total energy-change (2. order) :-0.6712367E-01 (-0.1518995E-02)
number of electron 674.0000010 magnetization 1.3516141
augmentation part 200.1625239 magnetization 1.0900237
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.134185 electrons x Angstroem
Tr[quadrupol] -14401.845433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000527 eV
added-field ion interaction -7.153086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56988E-01 rms(broyden)= 0.56982E-01
rms(prec ) = 0.63844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
23.3145 3.7213 3.7213 2.2970 1.4979 1.4979 1.5022 1.5022 1.3130 1.1838
1.1838 0.8307 0.8307 0.5313 0.5313 0.6623 0.6623 0.6623 0.4886 0.4886
0.4755 0.4132 0.1198 0.3426 0.3426 0.3140 0.3140 0.2928 0.2770 0.2573
0.2434 0.2422 0.1997 0.1947 0.1546 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.49869871
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403595.56833542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14121580
PAW double counting = 61476.18158119 -59854.40566302
entropy T*S EENTRO = -0.00071353
eigenvalues EBANDS = -2472.55431549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74695518 eV
energy without entropy = -415.74624166 energy(sigma->0) = -415.74671734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11788
total energy-change (2. order) :-0.6667789E-01 (-0.6221776E-03)
number of electron 674.0000010 magnetization 0.8640429
augmentation part 200.1768451 magnetization 0.6588688
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.074743 electrons x Angstroem
Tr[quadrupol] -14400.919912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -2.646338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47478E-01 rms(broyden)= 0.47474E-01
rms(prec ) = 0.51483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
23.5837 3.8688 3.8688 2.1313 2.1313 1.4995 1.4995 1.2623 1.2623 1.2622
1.2622 0.9342 0.9342 0.5313 0.5313 0.6976 0.6976 0.6709 0.4863 0.4863
0.4987 0.4218 0.1198 0.3595 0.3321 0.3321 0.3102 0.3102 0.2889 0.2716
0.2575 0.2431 0.2420 0.1997 0.1947 0.1546 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.00580984
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403570.80805166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01218042
PAW double counting = 61490.31803750 -59868.59464110
entropy T*S EENTRO = -0.00116128
eigenvalues EBANDS = -2501.70638338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81363307 eV
energy without entropy = -415.81247179 energy(sigma->0) = -415.81324598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11917
total energy-change (2. order) :-0.5930369E-01 (-0.7207291E-03)
number of electron 674.0000010 magnetization 0.5515701
augmentation part 200.1944047 magnetization 0.4164757
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.021812 electrons x Angstroem
Tr[quadrupol] -14399.711283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.642118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44250E-01 rms(broyden)= 0.44247E-01
rms(prec ) = 0.47289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
23.8622 4.8708 3.0114 2.4944 2.4944 1.4982 1.4982 1.3324 1.3324 1.1472
1.1472 0.9922 0.9922 0.7183 0.7183 0.5313 0.5313 0.6251 0.4874 0.4874
0.4938 0.4938 0.4085 0.1198 0.3476 0.3476 0.3131 0.3131 0.2929 0.2768
0.2574 0.1997 0.1947 0.2427 0.2427 0.2311 0.1546 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01017903
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403543.04334360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89336452
PAW double counting = 61504.88298204 -59883.22328709
entropy T*S EENTRO = -0.00139022
eigenvalues EBANDS = -2531.35201801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87293676 eV
energy without entropy = -415.87154654 energy(sigma->0) = -415.87247335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.1951089E-01 (-0.2974141E-03)
number of electron 674.0000010 magnetization 0.2639748
augmentation part 200.2025801 magnetization 0.1815083
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.002130 electrons x Angstroem
Tr[quadrupol] -14399.066730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.056359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38060E-01 rms(broyden)= 0.38059E-01
rms(prec ) = 0.41546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4508
24.1758 5.6643 2.8079 2.8079 2.6185 1.4941 1.4941 1.3929 1.3929 1.1281
1.1281 1.0297 1.0297 0.7491 0.7491 0.5313 0.5313 0.6224 0.6224 0.5281
0.4897 0.4897 0.1198 0.4060 0.3757 0.3282 0.3282 0.3096 0.3096 0.2885
0.2744 0.2573 0.2437 0.2418 0.1997 0.1947 0.1546 0.1692 0.1687 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70866956
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403528.87965043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84697866
PAW double counting = 61509.90445684 -59888.27447498
entropy T*S EENTRO = -0.00134174
eigenvalues EBANDS = -2546.15766213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89244764 eV
energy without entropy = -415.89110591 energy(sigma->0) = -415.89200040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11180
total energy-change (2. order) :-0.3392657E-01 (-0.2532093E-03)
number of electron 674.0000010 magnetization 0.0180137
augmentation part 200.2050407 magnetization -0.0103885
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.018609 electrons x Angstroem
Tr[quadrupol] -14398.605774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.492303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29800E-01 rms(broyden)= 0.29799E-01
rms(prec ) = 0.31718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
24.4600 6.6472 2.8438 2.8438 2.7721 1.4894 1.4894 1.4169 1.4169 1.2264
1.1240 1.1240 1.0586 0.7643 0.7643 0.5313 0.5313 0.6826 0.6826 0.5492
0.4881 0.4881 0.4338 0.4338 0.1198 0.3459 0.3459 0.3120 0.3120 0.2908
0.2837 0.2639 0.2573 0.2426 0.2426 0.1997 0.1947 0.1546 0.1692 0.1686
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14460353
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403519.67142213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80151671
PAW double counting = 61509.69786353 -59888.07199653
entropy T*S EENTRO = -0.00126010
eigenvalues EBANDS = -2555.78625580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92637421 eV
energy without entropy = -415.92511411 energy(sigma->0) = -415.92595418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.4045530E-01 (-0.2039999E-03)
number of electron 674.0000010 magnetization -0.1493326
augmentation part 200.2017756 magnetization -0.1263727
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.020167 electrons x Angstroem
Tr[quadrupol] -14398.380994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.533513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24941E-01 rms(broyden)= 0.24941E-01
rms(prec ) = 0.27657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
24.6255 7.5258 2.8948 2.8948 2.7446 1.4885 1.4885 1.5238 1.4041 1.4041
1.1232 1.1232 1.0596 0.7510 0.7510 0.5313 0.5313 0.6867 0.6867 0.6517
0.4885 0.4885 0.4580 0.4580 0.1198 0.3585 0.3585 0.3163 0.3163 0.3141
0.2925 0.2798 0.1997 0.1947 0.2571 0.2419 0.2433 0.2517 0.1546 0.1692
0.1687 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18581246
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403516.17103559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76010844
PAW double counting = 61507.70345999 -59886.09532966
entropy T*S EENTRO = -0.00128126
eigenvalues EBANDS = -2559.30914047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96682951 eV
energy without entropy = -415.96554825 energy(sigma->0) = -415.96640242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.4272861E-01 (-0.1580344E-03)
number of electron 674.0000010 magnetization -0.1908321
augmentation part 200.1960898 magnetization -0.1325279
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.012974 electrons x Angstroem
Tr[quadrupol] -14398.237442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.343215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20089E-01 rms(broyden)= 0.20089E-01
rms(prec ) = 0.21549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
24.8730 8.3801 3.1784 3.1784 2.1329 2.1329 1.4896 1.4896 1.3622 1.3622
1.1435 1.1435 0.9710 0.9710 0.7563 0.7563 0.7768 0.5313 0.5313 0.6057
0.6057 0.5347 0.4902 0.4902 0.4112 0.1198 0.3492 0.3492 0.3133 0.3133
0.3199 0.2914 0.2767 0.1997 0.1947 0.2574 0.2423 0.2424 0.2476 0.1546
0.1692 0.1687 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99552069
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403514.70894229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72019757
PAW double counting = 61505.71231852 -59884.11671656
entropy T*S EENTRO = -0.00130322
eigenvalues EBANDS = -2560.57120941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00955812 eV
energy without entropy = -416.00825491 energy(sigma->0) = -416.00912372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11588
total energy-change (2. order) :-0.5357399E-01 (-0.1477050E-03)
number of electron 674.0000010 magnetization -0.2001337
augmentation part 200.1902081 magnetization -0.1336196
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.001212 electrons x Angstroem
Tr[quadrupol] -14398.155602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.032060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16398E-01 rms(broyden)= 0.16398E-01
rms(prec ) = 0.17379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
25.0554 9.0087 3.4095 3.4095 2.2773 2.2773 1.4907 1.4907 1.3716 1.3716
1.1803 1.1169 1.1169 0.9289 0.9289 0.7492 0.7492 0.5313 0.5313 0.6070
0.6070 0.4896 0.4896 0.4701 0.4701 0.1198 0.3668 0.3668 0.3433 0.3141
0.3141 0.3164 0.2918 0.2767 0.1997 0.1947 0.2574 0.2469 0.2416 0.2430
0.1546 0.1692 0.1687 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68437093
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403514.81332020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67533954
PAW double counting = 61501.32691361 -59879.70668960
entropy T*S EENTRO = -0.00131699
eigenvalues EBANDS = -2560.18900598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06313211 eV
energy without entropy = -416.06181512 energy(sigma->0) = -416.06269311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.5243855E-01 (-0.1133555E-03)
number of electron 674.0000010 magnetization -0.2153169
augmentation part 200.1859484 magnetization -0.1501723
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.010482 electrons x Angstroem
Tr[quadrupol] -14398.128527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.308585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12816E-01 rms(broyden)= 0.12816E-01
rms(prec ) = 0.13899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
25.2812 8.9535 2.8880 2.3843 2.3843 1.5969 1.5969 1.8778 1.2306 1.2306
1.1483 0.8653 0.8653 0.8913 0.7348 0.6324 0.6324 0.4798 0.4798 0.4971
0.4971 0.0982 0.3773 0.3224 0.3224 0.3466 0.1657 0.1690 0.1690 0.1686
0.1935 0.1997 0.3137 0.2978 0.2978 0.2761 0.2566 0.2431 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34372312
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403516.00905632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63196011
PAW double counting = 61497.17846516 -59875.53960602
entropy T*S EENTRO = -0.00134700
eigenvalues EBANDS = -2558.68028628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11557066 eV
energy without entropy = -416.11422366 energy(sigma->0) = -416.11512166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.3882000E-01 (-0.7363615E-04)
number of electron 674.0000010 magnetization -0.1159448
augmentation part 200.1823898 magnetization -0.0539931
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.028567 electrons x Angstroem
Tr[quadrupol] -14398.204047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.949031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11555E-01 rms(broyden)= 0.11554E-01
rms(prec ) = 0.12208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
25.1484 9.7849 2.8857 2.5361 2.5361 1.9351 1.5251 1.5251 1.3267 1.3267
1.3299 0.8386 0.8386 0.8479 0.7970 0.6478 0.6478 0.4856 0.4856 0.5188
0.5188 0.4265 0.0999 0.3816 0.3164 0.3164 0.1657 0.1691 0.1691 0.1686
0.1935 0.1997 0.3207 0.3145 0.2995 0.2910 0.2758 0.2565 0.2431 0.2459
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70325591
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403520.77512175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60773045
PAW double counting = 61493.07737516 -59871.43532702
entropy T*S EENTRO = -0.00135396
eigenvalues EBANDS = -2552.29152602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15439066 eV
energy without entropy = -416.15303670 energy(sigma->0) = -416.15393934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.3111058E-01 (-0.5035477E-04)
number of electron 674.0000010 magnetization -0.0679188
augmentation part 200.1793190 magnetization -0.0307031
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.035545 electrons x Angstroem
Tr[quadrupol] -14398.135090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.955341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80860E-02 rms(broyden)= 0.80854E-02
rms(prec ) = 0.10237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
25.0973 10.5685 2.8636 2.6533 2.6533 1.9462 1.4918 1.4918 1.4259 1.4259
1.3891 0.9895 0.8599 0.8599 0.8029 0.6728 0.5994 0.5994 0.5952 0.4829
0.4829 0.4862 0.1008 0.3882 0.3487 0.3151 0.3151 0.1657 0.1690 0.1690
0.1688 0.1933 0.1997 0.3115 0.3192 0.2958 0.2763 0.2695 0.2565 0.2461
0.2461 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.69693272
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403521.56263862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58469017
PAW double counting = 61493.60578094 -59871.96236611
entropy T*S EENTRO = -0.00152228
eigenvalues EBANDS = -2550.50695463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18550124 eV
energy without entropy = -416.18397896 energy(sigma->0) = -416.18499381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.1325048E-01 (-0.1957749E-04)
number of electron 674.0000010 magnetization -0.0479773
augmentation part 200.1778721 magnetization -0.0243293
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.042584 electrons x Angstroem
Tr[quadrupol] -14398.150312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -3.667694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61045E-02 rms(broyden)= 0.61041E-02
rms(prec ) = 0.78083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
25.0601 11.2089 3.0314 2.8484 2.5668 1.9084 1.4920 1.4920 1.4571 1.4571
1.4046 0.9073 0.9073 0.9421 0.9421 0.7768 0.6112 0.6112 0.5281 0.5281
0.4777 0.4777 0.1004 0.4256 0.3739 0.3456 0.3191 0.3191 0.1658 0.1691
0.1691 0.1687 0.1934 0.1997 0.3160 0.3047 0.2961 0.2757 0.2620 0.2563
0.2429 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98456404
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403522.81990834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57531142
PAW double counting = 61493.56986443 -59871.92697415
entropy T*S EENTRO = -0.00155553
eigenvalues EBANDS = -2548.54063018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19875173 eV
energy without entropy = -416.19719620 energy(sigma->0) = -416.19823322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9575
total energy-change (2. order) :-0.5952198E-02 (-0.1284195E-04)
number of electron 674.0000010 magnetization -0.0278218
augmentation part 200.1776576 magnetization -0.0127494
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.049540 electrons x Angstroem
Tr[quadrupol] -14398.219530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -3.675532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43817E-02 rms(broyden)= 0.43814E-02
rms(prec ) = 0.54830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
24.9774 11.6629 3.5105 2.8569 2.2434 1.5208 1.5208 1.8293 1.8293 1.2027
1.2027 1.2654 1.2654 0.8820 0.8820 0.7558 0.6214 0.6214 0.5843 0.5843
0.4750 0.4750 0.5116 0.1016 0.3956 0.3672 0.3174 0.3174 0.1659 0.1695
0.1695 0.1684 0.1934 0.1996 0.3270 0.3116 0.2942 0.2942 0.2758 0.2568
0.2426 0.2465 0.2465 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97670743
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403524.07491981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57125006
PAW double counting = 61493.07998976 -59871.43660044
entropy T*S EENTRO = -0.00158566
eigenvalues EBANDS = -2547.28012185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20470393 eV
energy without entropy = -416.20311827 energy(sigma->0) = -416.20417537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8638
total energy-change (2. order) :-0.2389955E-02 (-0.5732070E-05)
number of electron 674.0000010 magnetization -0.0053239
augmentation part 200.1784814 magnetization 0.0026232
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.053312 electrons x Angstroem
Tr[quadrupol] -14398.263583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -3.478211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39016E-02 rms(broyden)= 0.39014E-02
rms(prec ) = 0.51749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
17.3179 8.7904 3.3979 2.5018 2.0009 1.5313 1.5313 1.3860 1.3860 1.2088
1.2088 0.9513 0.9513 0.8373 0.7700 0.6969 0.5691 0.4844 0.4844 0.4830
0.1252 0.3865 0.3865 0.3683 0.1503 0.1682 0.1682 0.1676 0.1966 0.2210
0.3218 0.2374 0.2430 0.2484 0.2465 0.3082 0.2719 0.2834 0.2978 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17401641
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403524.70947977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56984360
PAW double counting = 61492.92911984 -59871.28436052
entropy T*S EENTRO = -0.00158368
eigenvalues EBANDS = -2546.84522634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20709388 eV
energy without entropy = -416.20551020 energy(sigma->0) = -416.20656599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7740
total energy-change (2. order) :-0.1007543E-02 (-0.3091070E-05)
number of electron 674.0000010 magnetization 0.0017949
augmentation part 200.1800667 magnetization 0.0042417
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.053925 electrons x Angstroem
Tr[quadrupol] -14398.302625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -3.035499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22676E-02 rms(broyden)= 0.22673E-02
rms(prec ) = 0.29296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
17.2636 9.3162 3.7204 2.4702 2.0494 1.5247 1.5247 1.2249 1.2249 1.3406
1.3406 1.0444 1.0444 0.8423 0.8423 0.6966 0.5836 0.5584 0.4531 0.4531
0.4492 0.1159 0.4088 0.3655 0.3655 0.1478 0.1675 0.1675 0.1689 0.1948
0.3175 0.3112 0.2220 0.2940 0.2834 0.2728 0.2728 0.2362 0.2430 0.2461
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61672731
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403524.98068840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57000436
PAW double counting = 61493.57170818 -59871.92959722
entropy T*S EENTRO = -0.00154652
eigenvalues EBANDS = -2547.01528571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20810142 eV
energy without entropy = -416.20655491 energy(sigma->0) = -416.20758592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7231
total energy-change (2. order) :-0.6527760E-03 (-0.1977968E-05)
number of electron 674.0000010 magnetization 0.0116749
augmentation part 200.1797252 magnetization 0.0121622
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.056483 electrons x Angstroem
Tr[quadrupol] -14398.363082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -2.505409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18674E-02 rms(broyden)= 0.18671E-02
rms(prec ) = 0.24759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
17.2805 9.7034 3.8843 2.4843 2.0553 1.4668 1.4668 1.6021 1.3062 1.3062
1.3798 1.1174 0.9824 0.9824 0.7581 0.7581 0.6895 0.5648 0.4713 0.4713
0.4549 0.4290 0.1150 0.3726 0.3726 0.1486 0.1689 0.1674 0.1676 0.1947
0.3328 0.3178 0.2209 0.3058 0.2921 0.2759 0.2759 0.2779 0.2368 0.2472
0.2438 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.14680894
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403525.71434476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57113434
PAW double counting = 61493.69997216 -59872.05952142
entropy T*S EENTRO = -0.00155298
eigenvalues EBANDS = -2546.81182706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20875420 eV
energy without entropy = -416.20720122 energy(sigma->0) = -416.20823654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6543
total energy-change (2. order) :-0.7367277E-04 (-0.7296183E-06)
number of electron 674.0000010 magnetization 0.0134362
augmentation part 200.1792949 magnetization 0.0115513
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.057878 electrons x Angstroem
Tr[quadrupol] -14398.397829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -2.394607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15712E-02 rms(broyden)= 0.15708E-02
rms(prec ) = 0.20932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
17.2335 9.9320 4.2053 2.4865 2.0688 1.8732 1.4343 1.4343 1.3585 1.3585
1.5148 1.0280 1.0280 1.0446 0.7853 0.7853 0.6806 0.5555 0.4850 0.4850
0.5143 0.5143 0.1130 0.4103 0.3720 0.3720 0.1488 0.1689 0.1673 0.1678
0.1950 0.3199 0.3153 0.2209 0.3003 0.2938 0.2755 0.2755 0.2781 0.2368
0.2437 0.2437 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25760562
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403526.33106349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57269153
PAW double counting = 61493.76838191 -59872.12749970
entropy T*S EENTRO = -0.00156192
eigenvalues EBANDS = -2546.30795839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20882787 eV
energy without entropy = -416.20726595 energy(sigma->0) = -416.20830723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6652
total energy-change (2. order) :-0.1996004E-03 (-0.8959341E-06)
number of electron 674.0000010 magnetization 0.0065442
augmentation part 200.1792415 magnetization 0.0037518
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.059367 electrons x Angstroem
Tr[quadrupol] -14398.423733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -2.456206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12150E-02 rms(broyden)= 0.12145E-02
rms(prec ) = 0.15782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
17.2351 10.1777 4.4408 2.4170 2.1777 2.1777 1.4478 1.4478 1.5629 1.3267
1.3267 1.0426 1.0426 0.9832 0.9832 0.7478 0.7478 0.7117 0.5662 0.4741
0.4741 0.4741 0.4602 0.1205 0.3843 0.3692 0.3692 0.1475 0.1675 0.1675
0.1691 0.1950 0.3192 0.3144 0.2208 0.2951 0.2923 0.2748 0.2748 0.2763
0.2368 0.2438 0.2438 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19600139
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403526.89034431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57352350
PAW double counting = 61493.59349738 -59871.95108334
entropy T*S EENTRO = -0.00156013
eigenvalues EBANDS = -2545.68963854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20902747 eV
energy without entropy = -416.20746734 energy(sigma->0) = -416.20850743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5570
total energy-change (2. order) :-0.3054647E-03 (-0.7582088E-06)
number of electron 674.0000010 magnetization 0.0034937
augmentation part 200.1794342 magnetization 0.0020491
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.060500 electrons x Angstroem
Tr[quadrupol] -14398.429635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction -2.683601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78530E-03 rms(broyden)= 0.78464E-03
rms(prec ) = 0.10034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
15.4732 8.4806 3.9200 1.9529 1.9529 2.3148 2.3148 2.2257 1.4484 1.0467
1.0467 0.9959 0.9959 0.7955 0.6748 0.6748 0.5284 0.5284 0.4518 0.4518
0.4562 0.1324 0.1324 0.3878 0.3658 0.1695 0.1667 0.1678 0.3386 0.3189
0.2184 0.2267 0.3001 0.2952 0.2914 0.2722 0.2790 0.2474 0.2408 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96860326
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403527.18468404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57338432
PAW double counting = 61493.36993454 -59871.72686765
entropy T*S EENTRO = -0.00155600
eigenvalues EBANDS = -2545.16872395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20933294 eV
energy without entropy = -416.20777693 energy(sigma->0) = -416.20881427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5221
total energy-change (2. order) :-0.1725295E-03 (-0.2974343E-06)
number of electron 674.0000010 magnetization 0.0035922
augmentation part 200.1794672 magnetization 0.0029448
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.061191 electrons x Angstroem
Tr[quadrupol] -14398.431487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -2.896825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38822E-03 rms(broyden)= 0.38687E-03
rms(prec ) = 0.46709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
15.5615 9.1742 3.9183 2.3692 2.3692 1.9258 1.9258 2.2247 1.5298 1.0466
1.0466 1.0177 1.0177 0.8235 0.6916 0.6916 0.5680 0.5680 0.4644 0.4410
0.4410 0.1348 0.1348 0.4195 0.1693 0.1666 0.1679 0.3654 0.3654 0.2223
0.2223 0.3208 0.3065 0.3065 0.2952 0.2890 0.2781 0.2743 0.2474 0.2409
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75537605
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403527.39696715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57331572
PAW double counting = 61493.33087691 -59871.68810835
entropy T*S EENTRO = -0.00155316
eigenvalues EBANDS = -2544.74302207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20950547 eV
energy without entropy = -416.20795231 energy(sigma->0) = -416.20898775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.1241134E-03 (-0.1452880E-06)
number of electron 674.0000010 magnetization 0.0039701
augmentation part 200.1794376 magnetization 0.0033179
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.061635 electrons x Angstroem
Tr[quadrupol] -14398.427167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -3.101694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33358E-03 rms(broyden)= 0.33205E-03
rms(prec ) = 0.44199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
15.5575 9.6369 3.8805 1.8964 1.8964 2.3812 2.3812 2.2247 1.7458 1.0448
1.0448 1.0893 1.0893 0.8912 0.7088 0.7088 0.6476 0.5735 0.4813 0.4813
0.4417 0.4417 0.1361 0.1361 0.3916 0.3688 0.1692 0.1667 0.1679 0.3528
0.2223 0.2223 0.3207 0.2408 0.2427 0.2474 0.3021 0.2669 0.2744 0.2786
0.2923 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55050558
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403527.51426501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57332945
PAW double counting = 61493.36250788 -59871.71999961
entropy T*S EENTRO = -0.00155470
eigenvalues EBANDS = -2544.42072973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20962958 eV
energy without entropy = -416.20807488 energy(sigma->0) = -416.20911135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3724
total energy-change (2. order) :-0.9139779E-04 (-0.1132072E-06)
number of electron 674.0000010 magnetization 0.0008859
augmentation part 200.1794245 magnetization 0.0000517
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.062120 electrons x Angstroem
Tr[quadrupol] -14398.424210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -3.311456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29036E-03 rms(broyden)= 0.28860E-03
rms(prec ) = 0.38870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
15.4266 9.6476 3.7049 2.4481 2.4481 1.9665 1.9665 2.3136 1.9195 1.2580
1.0506 1.0506 0.9819 0.9819 0.8246 0.6723 0.6723 0.6271 0.5104 0.5104
0.4380 0.4380 0.1358 0.1358 0.4241 0.1692 0.1666 0.1680 0.3644 0.3644
0.2223 0.2223 0.3263 0.3172 0.2981 0.2932 0.2932 0.2787 0.2755 0.2547
0.2392 0.2475 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34074219
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403527.66107478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57341574
PAW double counting = 61493.38104846 -59871.73871250
entropy T*S EENTRO = -0.00155644
eigenvalues EBANDS = -2544.06416023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20972098 eV
energy without entropy = -416.20816454 energy(sigma->0) = -416.20920217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4438
total energy-change (2. order) :-0.7274180E-04 (-0.1308179E-06)
number of electron 674.0000010 magnetization 0.0001365
augmentation part 200.1794629 magnetization 0.0000059
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.061297 electrons x Angstroem
Tr[quadrupol] -14398.543317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -1.072943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10792E-02 rms(broyden)= 0.10786E-02
rms(prec ) = 0.15702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
15.7329 9.8840 3.8869 2.4531 2.4531 1.9283 1.9283 2.2863 1.9909 1.2877
1.0602 1.0602 1.0331 1.0331 0.8369 0.7530 0.6593 0.6593 0.0121 0.5912
0.5378 0.4500 0.4500 0.4155 0.4032 0.3648 0.3556 0.1503 0.1686 0.1686
0.1661 0.3199 0.3156 0.2215 0.2981 0.2958 0.2841 0.2767 0.2717 0.2304
0.2547 0.2374 0.2475 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57925773
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403527.80434466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57341612
PAW double counting = 61493.33735755 -59871.69520506
entropy T*S EENTRO = -0.00155269
eigenvalues EBANDS = -2546.15929928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20979372 eV
energy without entropy = -416.20824103 energy(sigma->0) = -416.20927616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2534
total energy-change (2. order) :-0.7882787E-05 (-0.1189567E-07)
number of electron 674.0000010 magnetization 0.0001365
augmentation part 200.1794629 magnetization 0.0000059
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.060914 electrons x Angstroem
Tr[quadrupol] -14398.598801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 0.024221 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67642388
Ewald energy TEWEN = 353627.00994326
-Hartree energ DENC = -403527.79506675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57336246
PAW double counting = 61493.32260414 -59871.68038548
entropy T*S EENTRO = -0.00155321
eigenvalues EBANDS = -2547.26576322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20980160 eV
energy without entropy = -416.20824839 energy(sigma->0) = -416.20928387
--------------------------------------------------------------------------------------------------------
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 -73.8849 2 -73.8771 3 -73.8778 4 -73.8876 5 -73.8854
6 -73.8880 7 -73.8817 8 -73.8896 9 -73.8948 10 -73.8753
11 -73.8866 12 -73.8741 13 -73.8908 14 -73.8841 15 -73.8891
16 -73.8791 17 -74.3981 18 -74.4113 19 -74.3958 20 -74.3989
21 -74.3970 22 -74.4103 23 -74.3946 24 -74.4151 25 -74.4009
26 -74.3989 27 -74.4019 28 -74.3982 29 -74.4097 30 -74.4058
31 -74.4063 32 -74.4092 33 -74.4246 34 -74.3988 35 -74.4238
36 -74.4044 37 -74.3971 38 -74.3885 39 -74.4003 40 -74.4009
41 -74.4009 42 -74.3989 43 -74.4023 44 -74.3980 45 -74.3854
46 -74.4001 47 -74.4251 48 -74.3915 49 -73.8981 50 -73.8707
51 -73.9140 52 -73.8827 53 -73.9452 54 -73.8550 55 -73.8943
56 -73.8856 57 -73.8848 58 -73.8820 59 -73.8834 60 -73.8802
61 -73.8949 62 -73.9281 63 -73.8686 64 -73.8911 65 -38.6409
66 -39.8631 67 -39.7729 68 -40.1985 69 -76.9300 70 -76.4105
71 -75.8868 72 -76.3475 73 -94.9139
E-fermi : -0.2331 XC(G=0): -5.1442 alpha+bet : -5.3838
Fermi energy: -0.2331026693
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3626 1.00000
2 -21.0469 1.00000
3 -20.9336 1.00000
4 -19.9090 1.00000
5 -11.1485 1.00000
6 -9.8388 1.00000
7 -9.6393 1.00000
8 -8.7434 1.00000
9 -8.4694 1.00000
10 -7.9996 1.00000
11 -7.9957 1.00000
12 -7.9941 1.00000
13 -7.9934 1.00000
14 -7.9907 1.00000
15 -7.9862 1.00000
16 -7.3652 1.00000
17 -7.3111 1.00000
18 -7.0673 1.00000
19 -7.0647 1.00000
20 -7.0615 1.00000
21 -6.9268 1.00000
22 -6.9243 1.00000
23 -6.9214 1.00000
24 -6.9187 1.00000
25 -6.9167 1.00000
26 -6.9056 1.00000
27 -6.9010 1.00000
28 -6.8994 1.00000
29 -6.8972 1.00000
30 -6.6871 1.00000
31 -6.6183 1.00000
32 -6.4641 1.00000
33 -6.4602 1.00000
34 -6.4588 1.00000
35 -6.4039 1.00000
36 -6.1845 1.00000
37 -6.1615 1.00000
38 -6.1597 1.00000
39 -6.1570 1.00000
40 -6.1530 1.00000
41 -6.1517 1.00000
42 -6.1507 1.00000
43 -6.1481 1.00000
44 -6.1473 1.00000
45 -6.1456 1.00000
46 -6.1434 1.00000
47 -6.1406 1.00000
48 -6.1394 1.00000
49 -6.1371 1.00000
50 -6.1354 1.00000
51 -6.0564 1.00000
52 -6.0504 1.00000
53 -6.0482 1.00000
54 -5.9973 1.00000
55 -5.9925 1.00000
56 -5.9902 1.00000
57 -5.9879 1.00000
58 -5.9862 1.00000
59 -5.9833 1.00000
60 -5.8396 1.00000
61 -5.8009 1.00000
62 -5.7941 1.00000
63 -5.7917 1.00000
64 -5.7903 1.00000
65 -5.7840 1.00000
66 -5.6757 1.00000
67 -5.6731 1.00000
68 -5.6682 1.00000
69 -5.6665 1.00000
70 -5.6640 1.00000
71 -5.6623 1.00000
72 -5.4276 1.00000
73 -5.3331 1.00000
74 -5.3227 1.00000
75 -5.3192 1.00000
76 -5.3181 1.00000
77 -5.3162 1.00000
78 -5.3030 1.00000
79 -5.2558 1.00000
80 -5.2249 1.00000
81 -5.2175 1.00000
82 -5.1839 1.00000
83 -5.1691 1.00000
84 -5.1575 1.00000
85 -5.1542 1.00000
86 -5.1529 1.00000
87 -5.1398 1.00000
88 -5.1213 1.00000
89 -5.1189 1.00000
90 -5.1140 1.00000
91 -5.1135 1.00000
92 -5.1119 1.00000
93 -5.1073 1.00000
94 -5.0943 1.00000
95 -4.7222 1.00000
96 -4.7174 1.00000
97 -4.7084 1.00000
98 -4.7023 1.00000
99 -4.7003 1.00000
100 -4.6959 1.00000
101 -4.6591 1.00000
102 -4.6548 1.00000
103 -4.6520 1.00000
104 -4.6480 1.00000
105 -4.6459 1.00000
106 -4.6447 1.00000
107 -4.6422 1.00000
108 -4.6420 1.00000
109 -4.6408 1.00000
110 -4.6395 1.00000
111 -4.6332 1.00000
112 -4.6139 1.00000
113 -4.5238 1.00000
114 -4.5156 1.00000
115 -4.5122 1.00000
116 -4.5108 1.00000
117 -4.5084 1.00000
118 -4.5073 1.00000
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spin component 2
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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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total charge-density along one line
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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) -37.72312
E6 (eV) : -19.9467
E8 (eV) : -17.7764
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389121.84994388531.51154************ -382.72996 -185.11206 -19.17103
Hartree399364.79136398900.00481************ -270.62118 -169.21069 24.08400
E(xc) -2990.80899 -2991.02246 -3009.48474 -0.47991 -0.26013 -0.17633
Local ************************806595.73138 635.92718 352.11840 -12.41954
n-local 309.27571 305.77902 241.61382 1.26636 3.18718 0.26705
augment 3336.05800 3336.92674 3450.49351 0.35481 -1.06707 -0.21330
Kinetic 9861.81776 9861.53067 10159.34397 17.19664 -0.62452 7.88106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69088 -39.61025 -26.71417 0.01520 0.00449 -0.01182
-------------------------------------------------------------------------------------
Total -65.75292 -68.26529 0.77536 0.92914 -0.96440 0.24007
in kB -34.06376 -35.36532 0.40168 0.48135 -0.49962 0.12437
external pressure = -23.01 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
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.181E+03 -.156E+03 -.172E+04 0.184E+03 0.164E+03 0.173E+04 -.125E+01 -.836E+01 -.107E+02 -.114E-03 0.112E-03 -.121E-01
-----------------------------------------------------------------------------------------------
-.735E+02 -.486E+02 -.654E+01 -.455E-12 -.142E-12 -.268E-10 0.735E+02 0.486E+02 0.346E+01 -.150E-02 0.558E-03 0.309E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00206 6.36551 0.01843 0.001930 -0.001276 -0.009177
9.61879 8.76641 0.01617 0.001642 -0.001678 -0.004553
8.23237 6.36658 0.01717 0.001532 -0.000897 -0.009290
6.84458 8.76669 0.02542 0.000982 -0.001678 -0.006222
12.38742 3.96439 0.01975 0.001986 -0.000233 -0.007395
11.00379 1.56232 0.03040 0.000948 -0.000203 -0.003796
9.61786 3.96418 0.02048 0.001357 -0.000499 -0.009205
2.68868 1.56534 0.01981 0.001699 0.000911 -0.007610
15.16055 8.76616 0.03110 0.002207 -0.001236 -0.004528
13.77248 6.36718 0.01613 0.002999 -0.000794 -0.004619
12.38762 8.76583 0.02341 0.002391 -0.001047 -0.004448
5.45937 6.36630 0.01494 0.002023 0.000411 -0.007831
8.23112 1.56261 0.02583 0.001942 -0.000690 -0.006514
6.84676 3.96368 0.01856 0.001787 -0.000287 -0.012552
5.45997 1.56288 0.02379 0.000829 -0.000584 -0.009514
4.07340 3.96411 0.01379 0.000664 -0.001014 -0.011772
12.38796 7.16078 2.31612 0.002444 -0.000673 -0.006890
11.00331 4.75744 2.31495 0.002707 -0.001573 -0.014512
9.61830 7.16397 2.31180 0.001430 -0.002174 -0.007223
13.77441 4.76007 2.30651 -0.000361 -0.000481 -0.008388
11.00338 9.56110 2.32230 0.002107 0.001305 -0.007017
4.07622 2.36123 2.31590 -0.002020 -0.000086 -0.011181
8.23384 9.56566 2.31301 -0.001966 0.002649 -0.013623
12.39241 2.35786 2.32084 -0.005752 0.002633 -0.006902
8.23106 4.76033 2.30996 -0.001835 -0.001963 -0.010688
6.84353 7.16073 2.31298 -0.000412 -0.000222 -0.005135
5.45818 4.75934 2.30466 -0.004138 -0.000949 -0.018324
15.16056 7.15887 2.31646 0.000467 0.000507 -0.003713
9.61870 2.35613 2.32076 -0.001059 0.002571 -0.007888
13.77371 9.56039 2.32572 0.001941 -0.000204 -0.005833
6.84541 2.35880 2.31877 0.002162 -0.000137 -0.012547
16.54710 9.55460 2.33392 -0.001354 -0.000072 -0.006030
5.45960 3.15139 4.56693 -0.004820 -0.004355 -0.018764
4.06870 5.55287 4.55360 -0.002177 -0.000602 -0.002168
2.68269 3.15212 4.57082 -0.007574 -0.001853 -0.014862
12.38372 5.55084 4.56589 -0.000893 0.001784 -0.007859
6.84642 0.75612 4.58423 -0.000145 0.000123 -0.008683
11.00232 7.95665 4.57778 -0.001257 -0.001717 -0.009702
4.07243 0.75781 4.57907 -0.002103 -0.002850 -0.011395
13.77345 7.96133 4.57591 -0.000688 0.000093 -0.005284
9.62066 5.55285 4.56234 -0.007778 0.000791 0.000174
8.23878 3.15129 4.56785 0.002591 0.001080 -0.013654
6.84362 5.55505 4.55476 -0.000805 0.006581 -0.005264
11.00390 3.14733 4.57687 -0.005894 0.004219 -0.002177
8.23089 7.97007 4.55957 0.000587 -0.008165 0.004891
1.29929 0.75424 4.58363 -0.000758 -0.001819 -0.010642
5.45887 7.94902 4.59081 0.000013 -0.000336 -0.004460
9.61798 0.75226 4.58858 -0.000073 -0.000434 -0.006365
6.84544 3.93548 6.83346 -0.026942 -0.003091 -0.067498
5.45608 1.54328 6.88105 -0.000986 -0.002796 -0.012229
4.05307 3.93564 6.83568 -0.004620 -0.009288 -0.021841
8.23065 1.54806 6.88636 0.000554 -0.003402 -0.024686
5.45237 6.34544 6.85239 0.002213 0.002494 -0.014233
15.15297 8.75367 6.88959 -0.002100 -0.002082 -0.007766
13.75202 6.35788 6.84041 -0.000807 -0.003560 -0.004291
12.38342 8.75529 6.88320 -0.000423 -0.001928 -0.008624
2.67945 1.54404 6.88064 -0.001446 -0.000592 -0.013292
12.37783 3.94914 6.87365 -0.001017 -0.000387 -0.009856
10.99808 1.54887 6.88750 -0.004678 0.003709 -0.012288
9.62083 3.94725 6.87224 0.028066 -0.002718 -0.083703
9.61569 8.75615 6.87616 -0.007796 -0.007852 -0.013486
8.24411 6.36869 6.82280 -0.002114 0.002120 0.014504
6.84582 8.75527 6.88133 0.002460 -0.010880 -0.011390
11.00023 6.35297 6.87370 -0.007530 -0.003972 -0.005784
8.23294 3.84395 9.60070 -0.598236 0.962665 0.167816
8.28547 5.44354 8.78990 0.003658 0.336185 0.339821
5.54127 4.89103 9.60453 0.073815 0.027576 0.062651
4.69291 6.19322 9.59548 -0.097142 0.109715 0.155467
7.71904 4.95273 9.47581 0.530609 -1.058013 -0.896076
4.73409 5.29552 9.22307 -0.004548 0.057263 0.010220
8.50567 3.27045 10.79466 -0.402026 0.581845 0.529498
6.40116 4.39907 11.55357 -0.973653 -0.165019 0.461594
7.82015 4.53300 11.38140 1.505181 -0.790872 -0.153392
-----------------------------------------------------------------------------------
total drift: -0.000312 0.000013 0.010810
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9329216624 eV
energy without entropy= -453.9313684486 energy(sigma->0) = -453.93240392
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.217 7.804
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.214 7.203 7.792
53 0.362 0.215 7.206 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.210 7.802
61 0.376 0.216 7.201 7.793
62 0.384 0.227 7.216 7.827
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.203 7.793
65 0.942 0.665 0.302 1.909
66 1.124 0.650 0.321 2.095
67 1.159 0.641 0.350 2.151
68 1.180 0.631 0.354 2.165
69 0.152 0.630 0.000 0.782
70 0.147 0.639 0.000 0.787
71 0.153 0.624 0.000 0.778
72 0.154 0.628 0.000 0.782
73 0.527 0.678 0.100 1.305
--------------------------------------------------
tot 29.23 21.40 462.28 512.92
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): 5891.620
User time (sec): 4595.526
System time (sec): 1296.094
Elapsed time (sec): 5894.156
Maximum memory used (kb): 217392.
Average memory used (kb): N/A
Minor page faults: 217229
Major page faults: 0
Voluntary context switches: 2996