./iterations/neb1_max2_image04_iter16_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 23:34:43
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 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 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 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 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 6 2.77 4 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 39 2.77 23 2.77 38 2.77 30 2.77 17 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 49 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78
40 2.78 53 2.80 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 41 2.77 40 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 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
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 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.328 0.158- 46 2.76 42 2.76 24 2.76 29 2.76 35 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 50 2.77 33 2.77 60 2.77 42 2.78 66 2.78 53 2.78 51 2.80
43 2.80 62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.77 58 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.79 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.18 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 59 2.77 62 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 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.564 0.379 0.333- 71 1.07 66 1.98 73 2.02
66 0.458 0.563 0.302- 69 0.96 65 1.98 62 2.18 49 2.78
67 0.246 0.508 0.330- 70 0.97 68 1.53
68 0.104 0.643 0.329- 70 0.97 67 1.53
69 0.426 0.532 0.328- 66 0.96
70 0.152 0.548 0.318- 68 0.97 67 0.97
71 0.605 0.344 0.366- 65 1.07
72 0.332 0.474 0.395-
73 0.469 0.467 0.393- 65 2.02
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660791080 0.663038310 0.000691510
0.411028920 0.913058550 0.000543850
0.410965180 0.663125980 0.000693400
0.160785720 0.913100450 0.000921850
0.910770970 0.412919980 0.000728370
0.911127200 0.162728560 0.001053810
0.661033520 0.412916030 0.000794280
0.160993590 0.163025300 0.000717210
0.910837960 0.913033650 0.001078930
0.910561660 0.663190030 0.000577590
0.660766650 0.912985670 0.000783560
0.160809130 0.663088930 0.000574550
0.661019720 0.162725180 0.000920030
0.411136260 0.412811600 0.000712190
0.411048530 0.162809720 0.000885550
0.160956780 0.412847800 0.000576590
0.744381290 0.745847840 0.079776290
0.744708210 0.495517930 0.079786100
0.494441200 0.746183320 0.079666710
0.994428670 0.495786800 0.079431160
0.494580590 0.995748840 0.079975140
0.244784400 0.245919820 0.079837770
0.244618710 0.996288230 0.079668930
0.995054420 0.245510990 0.079922310
0.494638940 0.495775130 0.079588710
0.244320700 0.745867530 0.079642550
0.244539750 0.495627980 0.079415660
0.994568060 0.745620770 0.079754790
0.744967460 0.245297630 0.079909370
0.744404100 0.995737200 0.080084230
0.494606240 0.245669110 0.079922750
0.994912400 0.995143620 0.080368080
0.328392320 0.328346200 0.157419200
0.077849770 0.578301990 0.156736660
0.077912390 0.328303710 0.157421570
0.827925790 0.578097730 0.157262010
0.578112590 0.078739210 0.157880320
0.577983540 0.828695750 0.157681650
0.327858160 0.079003260 0.157712850
0.827734560 0.829212970 0.157540320
0.578651680 0.578376460 0.157175210
0.579223100 0.328162980 0.157327000
0.328143550 0.578645070 0.156835200
0.828829250 0.327619230 0.157621800
0.327303790 0.830151590 0.157062160
0.077974990 0.078598050 0.157874530
0.078365960 0.828058440 0.158031520
0.828415480 0.078314420 0.158018160
0.412699110 0.410076040 0.235555620
0.411663450 0.160734590 0.236997940
0.160261010 0.410276060 0.235479960
0.661818560 0.161156610 0.237136680
0.161434200 0.661084130 0.235814090
0.910954030 0.911698520 0.237240880
0.909409860 0.662272830 0.235493950
0.661131880 0.911788950 0.237042700
0.161223750 0.160894410 0.237000670
0.910820210 0.411318610 0.236734450
0.911427340 0.161246020 0.237263260
0.662386030 0.411095310 0.236682290
0.411333170 0.912078350 0.236835990
0.411965080 0.663170190 0.235186220
0.161510090 0.912055770 0.236997650
0.661458650 0.661837560 0.236757770
0.563669500 0.379148780 0.332595690
0.457855630 0.562899940 0.302308500
0.245563320 0.507588470 0.329560290
0.104187150 0.642886470 0.328977950
0.425899180 0.531854740 0.328153980
0.151601430 0.548409830 0.317623480
0.605193260 0.344171150 0.366323260
0.332291600 0.474175190 0.394520910
0.469141730 0.466825360 0.392893200
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66079108 0.66303831 0.00069151
0.41102892 0.91305855 0.00054385
0.41096518 0.66312598 0.00069340
0.16078572 0.91310045 0.00092185
0.91077097 0.41291998 0.00072837
0.91112720 0.16272856 0.00105381
0.66103352 0.41291603 0.00079428
0.16099359 0.16302530 0.00071721
0.91083796 0.91303365 0.00107893
0.91056166 0.66319003 0.00057759
0.66076665 0.91298567 0.00078356
0.16080913 0.66308893 0.00057455
0.66101972 0.16272518 0.00092003
0.41113626 0.41281160 0.00071219
0.41104853 0.16280972 0.00088555
0.16095678 0.41284780 0.00057659
0.74438129 0.74584784 0.07977629
0.74470821 0.49551793 0.07978610
0.49444120 0.74618332 0.07966671
0.99442867 0.49578680 0.07943116
0.49458059 0.99574884 0.07997514
0.24478440 0.24591982 0.07983777
0.24461871 0.99628823 0.07966893
0.99505442 0.24551099 0.07992231
0.49463894 0.49577513 0.07958871
0.24432070 0.74586753 0.07964255
0.24453975 0.49562798 0.07941566
0.99456806 0.74562077 0.07975479
0.74496746 0.24529763 0.07990937
0.74440410 0.99573720 0.08008423
0.49460624 0.24566911 0.07992275
0.99491240 0.99514362 0.08036808
0.32839232 0.32834620 0.15741920
0.07784977 0.57830199 0.15673666
0.07791239 0.32830371 0.15742157
0.82792579 0.57809773 0.15726201
0.57811259 0.07873921 0.15788032
0.57798354 0.82869575 0.15768165
0.32785816 0.07900326 0.15771285
0.82773456 0.82921297 0.15754032
0.57865168 0.57837646 0.15717521
0.57922310 0.32816298 0.15732700
0.32814355 0.57864507 0.15683520
0.82882925 0.32761923 0.15762180
0.32730379 0.83015159 0.15706216
0.07797499 0.07859805 0.15787453
0.07836596 0.82805844 0.15803152
0.82841548 0.07831442 0.15801816
0.41269911 0.41007604 0.23555562
0.41166345 0.16073459 0.23699794
0.16026101 0.41027606 0.23547996
0.66181856 0.16115661 0.23713668
0.16143420 0.66108413 0.23581409
0.91095403 0.91169852 0.23724088
0.90940986 0.66227283 0.23549395
0.66113188 0.91178895 0.23704270
0.16122375 0.16089441 0.23700067
0.91082021 0.41131861 0.23673445
0.91142734 0.16124602 0.23726326
0.66238603 0.41109531 0.23668229
0.41133317 0.91207835 0.23683599
0.41196508 0.66317019 0.23518622
0.16151009 0.91205577 0.23699765
0.66145865 0.66183756 0.23675777
0.56366950 0.37914878 0.33259569
0.45785563 0.56289994 0.30230850
0.24556332 0.50758847 0.32956029
0.10418715 0.64288647 0.32897795
0.42589918 0.53185474 0.32815398
0.15160143 0.54840983 0.31762348
0.60519326 0.34417115 0.36632326
0.33229160 0.47417519 0.39452091
0.46914173 0.46682536 0.39289320
position of ions in cartesian coordinates (Angst):
11.00164302 6.36618642 0.02009003
9.61852967 8.76676483 0.01580015
8.23233452 6.36702818 0.02014494
6.84434088 8.76716713 0.02678197
12.38662656 3.96466619 0.02116091
11.00365265 1.56244418 0.03061572
9.61779080 3.96462826 0.02307575
2.68864211 1.56529334 0.02083668
15.15972394 8.76652575 0.03134552
13.77166524 6.36764316 0.01678038
12.38694263 8.76606507 0.02276431
5.45867429 6.36667244 0.01669206
8.23071756 1.56241173 0.02672909
6.84662624 3.96362557 0.02069084
5.45978089 1.56322344 0.02572736
4.07311231 3.96397315 0.01675133
12.38744964 7.16128512 2.31769366
11.00338306 4.75773340 2.31797866
9.61824885 7.16450625 2.31451010
13.77349902 4.76031497 2.30766680
11.00324801 9.56071865 2.32347073
4.07714390 2.36120808 2.31947980
8.23493599 9.56589763 2.31457459
12.39304544 2.35728269 2.32193589
8.23231612 4.76020292 2.31224401
6.84343758 7.16147418 2.31380819
5.45867596 4.75879005 2.30721649
15.15998632 7.15910490 2.31706903
9.61917384 2.35523410 2.32155995
13.77295148 9.56060689 2.32664006
6.84550359 2.35880088 2.32194868
16.54702120 9.55490761 2.33488659
5.46102290 3.15262796 4.57340748
4.06890017 5.55258756 4.55357805
2.68374169 3.15222000 4.57347634
12.38378487 5.55062635 4.56884073
6.84596265 0.75601738 4.58680413
11.00187778 7.95675234 4.58103229
4.07288083 0.75855267 4.58193872
13.77370927 7.96171845 4.57692631
9.62165314 5.55330259 4.56631899
8.24094273 3.15086877 4.57072885
6.84578385 5.55588166 4.55644087
11.00528663 3.14564794 4.57929350
8.23068711 7.97073064 4.56303461
1.30020512 0.75466203 4.58663592
5.45913528 7.95063319 4.59119686
9.61869068 0.75193875 4.59080872
6.84878896 3.93735999 6.84345896
5.45509507 1.54329900 6.88536184
4.05114207 3.93928049 6.84126086
8.23087893 1.54735104 6.88939257
5.45449087 6.34742328 6.85096814
15.15360957 8.75370645 6.89241983
13.75381090 6.35883663 6.84166730
12.38435794 8.75457472 6.88666222
2.67938139 1.54483352 6.88544115
12.37829537 3.94929057 6.87770682
10.99876189 1.54820952 6.89307002
9.62269288 3.94714655 6.87619144
9.61646917 8.75735340 6.88065680
8.24366538 6.36745267 6.83272700
6.84658077 8.75713660 6.88535341
11.00238801 6.35465737 6.87838432
8.35113872 3.64041078 9.66270708
8.19660625 5.40470422 8.78279115
5.53632655 4.87362913 9.57452138
4.71892082 6.17269779 9.55760300
7.67021083 5.10662260 9.53366469
4.72087170 5.26557690 9.22772826
8.61761174 3.30457180 10.64257434
6.31264940 4.55281031 11.46178409
7.78914955 4.48224065 11.41449519
--------------------------------------------------------------------------------------------------------
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) : 0.4223933E+04 (-0.2538301E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14372.732196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848953
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -404195.56913888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47525201
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00264762
eigenvalues EBANDS = 2476.40929901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.93289086 eV
energy without entropy = 4223.93553848 energy(sigma->0) = 4223.93377340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4326914E+04 (-0.3923852E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14372.732196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848953
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -404195.56913888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47525201
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00080805
eigenvalues EBANDS = -1850.50836082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.98131329 eV
energy without entropy = -102.98212135 energy(sigma->0) = -102.98158264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3229456E+03 (-0.3020684E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14372.732196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848953
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -404195.56913888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47525201
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00882986
eigenvalues EBANDS = -2173.46194673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.92687741 eV
energy without entropy = -425.93570726 energy(sigma->0) = -425.92982069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8660739E+01 (-0.8550575E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14372.732196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848953
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -404195.56913888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47525201
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01038095
eigenvalues EBANDS = -2182.12423710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.58761667 eV
energy without entropy = -434.59799763 energy(sigma->0) = -434.59107699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.2863297E+00 (-0.2855860E+00)
number of electron 674.0000010 magnetization 69.8656800
augmentation part 188.2906009 magnetization 53.6755145
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14372.732196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97431E+01 rms(broyden)= 0.97427E+01
rms(prec ) = 0.98214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848953
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -404195.56913888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47525201
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01040424
eigenvalues EBANDS = -2182.41059010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87394640 eV
energy without entropy = -434.88435063 energy(sigma->0) = -434.87741448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) : 0.4705372E+02 (-0.1101244E+02)
number of electron 674.0000010 magnetization 67.6201213
augmentation part 199.7987098 magnetization 49.9411462
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.844469 electrons x Angstroem
Tr[quadrupol] -14360.020264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020862 eV
added-field ion interaction 7.187837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75537E+01 rms(broyden)= 0.75530E+01
rms(prec ) = 0.82115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7907
0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.81928915
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403363.19218952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30458710
PAW double counting = 51875.11956520 -50166.95446355
entropy T*S EENTRO = -0.00550798
eigenvalues EBANDS = -2890.02121885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.82022533 eV
energy without entropy = -387.81471735 energy(sigma->0) = -387.81838934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.4041600E+03 (-0.3995854E+02)
number of electron 674.0000009 magnetization 66.3082998
augmentation part 181.9352291 magnetization 46.9237625
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.546704 electrons x Angstroem
Tr[quadrupol] -14378.083870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.253844 eV
added-field ion interaction -114.321841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15013E+02 rms(broyden)= 0.15013E+02
rms(prec ) = 0.20274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5283
0.9262 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.07663005
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -404140.77900765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.68699697
PAW double counting = 55062.44477970 -53380.93517813
entropy T*S EENTRO = -0.01292222
eigenvalues EBANDS = -2356.57127454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.98026271 eV
energy without entropy = -791.96734049 energy(sigma->0) = -791.97595531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) : 0.3086431E+03 (-0.9825781E+01)
number of electron 674.0000010 magnetization 63.0215454
augmentation part 195.0670747 magnetization 52.7366735
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.146405 electrons x Angstroem
Tr[quadrupol] -14377.246588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038448 eV
added-field ion interaction 30.280379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85704E+01 rms(broyden)= 0.85700E+01
rms(prec ) = 0.96473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5938
1.3022 0.3336 0.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.89424523
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403987.94421071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.69307951
PAW double counting = 56740.16030826 -55080.30895955
entropy T*S EENTRO = 0.01314626
eigenvalues EBANDS = -2323.95449135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -483.33716925 eV
energy without entropy = -483.35031550 energy(sigma->0) = -483.34155133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.6019969E+02 (-0.7243344E+01)
number of electron 674.0000010 magnetization 59.9514700
augmentation part 200.1606685 magnetization 51.2559588
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.738138 electrons x Angstroem
Tr[quadrupol] -14354.056332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015939 eV
added-field ion interaction -23.901325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61295E+01 rms(broyden)= 0.61294E+01
rms(prec ) = 0.83878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
1.7403 0.6435 0.3279 0.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.73505015
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403265.06434847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.09419764
PAW double counting = 59770.59432558 -58145.20548248
entropy T*S EENTRO = -0.00254213
eigenvalues EBANDS = -2904.39839149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.13747810 eV
energy without entropy = -423.13493597 energy(sigma->0) = -423.13663072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) : 0.5747554E+02 (-0.2984259E+01)
number of electron 674.0000010 magnetization 57.7782573
augmentation part 200.1484652 magnetization 42.1286694
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.035533 electrons x Angstroem
Tr[quadrupol] -14380.352989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031371 eV
added-field ion interaction -21.172634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22441E+01 rms(broyden)= 0.22438E+01
rms(prec ) = 0.24162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
1.9868 0.5959 0.5959 0.3169 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.44831028
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403881.79097992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.93284164
PAW double counting = 60670.29751930 -59043.87253497
entropy T*S EENTRO = -0.03099032
eigenvalues EBANDS = -2239.75581433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.66193522 eV
energy without entropy = -365.63094490 energy(sigma->0) = -365.65160511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) :-0.4124197E+01 (-0.1357993E+01)
number of electron 674.0000010 magnetization 56.5522044
augmentation part 201.4920527 magnetization 41.4998905
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.051405 electrons x Angstroem
Tr[quadrupol] -14374.263494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 1.511164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21204E+01 rms(broyden)= 0.21199E+01
rms(prec ) = 0.22611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
2.0895 0.5640 0.5640 0.1168 0.3097 0.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16340133
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403721.35246928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.56110367
PAW double counting = 61370.78194846 -59751.87575864
entropy T*S EENTRO = -0.00347771
eigenvalues EBANDS = -2416.17059364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.78613270 eV
energy without entropy = -369.78265499 energy(sigma->0) = -369.78497346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3886682E+00 (-0.3777769E+00)
number of electron 674.0000010 magnetization 54.8218615
augmentation part 201.3117024 magnetization 37.8038764
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.461593 electrons x Angstroem
Tr[quadrupol] -14374.806969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006233 eV
added-field ion interaction 17.701069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15792E+01 rms(broyden)= 0.15791E+01
rms(prec ) = 0.18840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
2.1364 0.6894 0.6894 0.6139 0.1168 0.3212 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.34715058
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403737.46186397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.26643158
PAW double counting = 61552.61305208 -59934.28777318
entropy T*S EENTRO = 0.00262370
eigenvalues EBANDS = -2415.76413480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.17480090 eV
energy without entropy = -370.17742461 energy(sigma->0) = -370.17567547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) :-0.3547264E+01 (-0.2218992E+00)
number of electron 674.0000010 magnetization 53.4418956
augmentation part 200.9625082 magnetization 37.6951868
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.434156 electrons x Angstroem
Tr[quadrupol] -14371.927972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005514 eV
added-field ion interaction 12.762876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13265E+01 rms(broyden)= 0.13264E+01
rms(prec ) = 0.14094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6855
2.0222 0.8466 0.8466 0.5470 0.5470 0.1168 0.2856 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.40967587
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403714.68121170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.54889998
PAW double counting = 61652.24208873 -60033.69438172
entropy T*S EENTRO = -0.00273440
eigenvalues EBANDS = -2434.65411443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.72206457 eV
energy without entropy = -373.71933017 energy(sigma->0) = -373.72115310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.4324074E+01 (-0.1875639E+00)
number of electron 674.0000010 magnetization 51.9571301
augmentation part 200.7398631 magnetization 35.7454218
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.316639 electrons x Angstroem
Tr[quadrupol] -14370.838910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002933 eV
added-field ion interaction 6.474047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12396E+01 rms(broyden)= 0.12395E+01
rms(prec ) = 0.13516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
1.8643 1.0145 1.0145 0.5784 0.5784 0.1168 0.2969 0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.12342839
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403705.60400307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.62704433
PAW double counting = 61519.34158874 -59898.59882504
entropy T*S EENTRO = -0.00079095
eigenvalues EBANDS = -2441.04429368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.04613817 eV
energy without entropy = -378.04534721 energy(sigma->0) = -378.04587451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10351
total energy-change (2. order) :-0.3539565E+01 (-0.1346587E+00)
number of electron 674.0000010 magnetization 49.3951516
augmentation part 200.5221030 magnetization 33.7158674
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.234026 electrons x Angstroem
Tr[quadrupol] -14371.761464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001602 eV
added-field ion interaction 10.370845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99996E+00 rms(broyden)= 0.99994E+00
rms(prec ) = 0.10706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
1.6473 1.6473 1.0435 0.5802 0.5802 0.5457 0.1168 0.3150 0.3150 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.02155741
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403727.19051275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.33300826
PAW double counting = 61343.66618958 -59720.48240984
entropy T*S EENTRO = 0.00016241
eigenvalues EBANDS = -2427.04341131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58570313 eV
energy without entropy = -381.58586554 energy(sigma->0) = -381.58575727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10981
total energy-change (2. order) :-0.5104731E+01 (-0.1618827E+00)
number of electron 674.0000010 magnetization 47.5092985
augmentation part 200.3554776 magnetization 32.4286351
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.411395 electrons x Angstroem
Tr[quadrupol] -14371.750352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004951 eV
added-field ion interaction 10.866304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89084E+00 rms(broyden)= 0.89080E+00
rms(prec ) = 0.93182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
1.8255 1.8255 0.8592 0.5970 0.5970 0.7345 0.1168 0.3558 0.3331 0.2770
0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.51366767
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403741.00342646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.86776099
PAW double counting = 61365.17052161 -59742.21952953
entropy T*S EENTRO = -0.00449657
eigenvalues EBANDS = -2415.12464540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.69043458 eV
energy without entropy = -386.68593801 energy(sigma->0) = -386.68893572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.3122069E+01 (-0.6353223E-01)
number of electron 674.0000010 magnetization 45.0419264
augmentation part 200.3397156 magnetization 30.2104200
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.440906 electrons x Angstroem
Tr[quadrupol] -14371.820252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005687 eV
added-field ion interaction 20.854253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62008E+00 rms(broyden)= 0.62006E+00
rms(prec ) = 0.63308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
1.9513 1.9513 0.8806 0.8806 0.6153 0.6153 0.5760 0.1168 0.3043 0.2862
0.2862 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.50088014
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403735.68238706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.27902474
PAW double counting = 61400.23497293 -59778.00577989
entropy T*S EENTRO = -0.00413012
eigenvalues EBANDS = -2430.24479730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.81250346 eV
energy without entropy = -389.80837334 energy(sigma->0) = -389.81112676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.3874178E+01 (-0.7476754E-01)
number of electron 674.0000010 magnetization 42.1518516
augmentation part 200.3746698 magnetization 28.2243509
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.407127 electrons x Angstroem
Tr[quadrupol] -14371.691446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004849 eV
added-field ion interaction 22.900649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62872E+00 rms(broyden)= 0.62872E+00
rms(prec ) = 0.66786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7628
2.1289 2.1289 1.0573 1.0573 0.5904 0.5904 0.5863 0.5863 0.1168 0.3103
0.3103 0.2461 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.54811484
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403729.34156999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.53356709
PAW double counting = 61361.20893675 -59739.14253798
entropy T*S EENTRO = -0.01506595
eigenvalues EBANDS = -2439.58783887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.68668100 eV
energy without entropy = -393.67161506 energy(sigma->0) = -393.68165902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.3206681E+01 (-0.9151726E-01)
number of electron 674.0000010 magnetization 38.1167825
augmentation part 200.3582326 magnetization 25.3921723
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.374334 electrons x Angstroem
Tr[quadrupol] -14372.118860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004099 eV
added-field ion interaction 21.056102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64986E+00 rms(broyden)= 0.64985E+00
rms(prec ) = 0.68905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8133
2.8103 2.1183 1.2924 1.2924 0.5899 0.5899 0.6269 0.6269 0.1168 0.3137
0.3137 0.2058 0.2546 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.70431726
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403740.14088168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.52966992
PAW double counting = 61299.63988608 -59677.25935290
entropy T*S EENTRO = -0.01826075
eigenvalues EBANDS = -2428.45845263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.89336160 eV
energy without entropy = -396.87510085 energy(sigma->0) = -396.88727468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12151
total energy-change (2. order) :-0.3756271E+01 (-0.1357019E+00)
number of electron 674.0000010 magnetization 34.8769536
augmentation part 200.3059910 magnetization 23.5710495
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.326866 electrons x Angstroem
Tr[quadrupol] -14373.152126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003126 eV
added-field ion interaction 18.386060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53970E+00 rms(broyden)= 0.53969E+00
rms(prec ) = 0.55555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
3.4565 2.1281 1.4042 1.4042 0.5971 0.5971 0.6203 0.6203 0.4263 0.1168
0.3027 0.3027 0.2598 0.2066 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.03524869
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403763.50590118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.04001071
PAW double counting = 61215.93328831 -59592.96339472
entropy T*S EENTRO = -0.01707253
eigenvalues EBANDS = -2404.28152481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.64963243 eV
energy without entropy = -400.63255990 energy(sigma->0) = -400.64394158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.3214984E+01 (-0.7761438E-01)
number of electron 674.0000010 magnetization 28.9061573
augmentation part 200.1865058 magnetization 18.6590107
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.269778 electrons x Angstroem
Tr[quadrupol] -14374.125692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002129 eV
added-field ion interaction 14.369964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45404E+00 rms(broyden)= 0.45403E+00
rms(prec ) = 0.46346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
4.4738 2.2635 1.5263 1.5263 0.6007 0.6007 0.6899 0.6899 0.5721 0.1168
0.3519 0.3090 0.3090 0.2496 0.2073 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.02014944
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403785.34644607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.58333956
PAW double counting = 61154.50712929 -59531.01544780
entropy T*S EENTRO = -0.01208579
eigenvalues EBANDS = -2379.71096825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.86461651 eV
energy without entropy = -403.85253072 energy(sigma->0) = -403.86058792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13036
total energy-change (2. order) :-0.5071167E+01 (-0.2058965E+00)
number of electron 674.0000010 magnetization 24.6765631
augmentation part 199.9668910 magnetization 16.8804498
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.075649 electrons x Angstroem
Tr[quadrupol] -14376.059645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction 3.578074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48318E+00 rms(broyden)= 0.48316E+00
rms(prec ) = 0.50165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
5.2463 2.3617 1.5759 1.5759 0.7319 0.7319 0.5979 0.5979 0.5502 0.4378
0.1168 0.3081 0.3081 0.2544 0.2544 0.2064 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.23022153
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403820.46286140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48050367
PAW double counting = 61046.05852095 -59421.85023356
entropy T*S EENTRO = -0.02281022
eigenvalues EBANDS = -2335.47883739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93578331 eV
energy without entropy = -408.91297309 energy(sigma->0) = -408.92817990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12013
total energy-change (2. order) :-0.1999881E+01 (-0.7839461E-01)
number of electron 674.0000010 magnetization 23.4907839
augmentation part 199.9204368 magnetization 17.5633067
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.108686 electrons x Angstroem
Tr[quadrupol] -14377.600760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -4.167866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50568E+00 rms(broyden)= 0.50567E+00
rms(prec ) = 0.53455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
5.2730 2.3656 1.5784 1.5784 0.7318 0.7318 0.5979 0.5979 0.5475 0.4359
0.1168 0.3084 0.3084 0.2509 0.2509 0.2059 0.1993 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48410333
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403841.45626486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85478446
PAW double counting = 60967.73484323 -59343.22651930
entropy T*S EENTRO = -0.03032286
eigenvalues EBANDS = -2307.40600151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93566441 eV
energy without entropy = -410.90534155 energy(sigma->0) = -410.92555679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) :-0.1762214E+00 (-0.8000495E-02)
number of electron 674.0000010 magnetization 23.5983758
augmentation part 199.9083519 magnetization 18.2484350
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.164040 electrons x Angstroem
Tr[quadrupol] -14378.141400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000787 eV
added-field ion interaction -5.801128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48941E+00 rms(broyden)= 0.48941E+00
rms(prec ) = 0.51420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8753
5.2214 2.3520 1.5664 1.5664 0.7431 0.7431 0.5969 0.5969 0.3839 0.5351
0.4830 0.1168 0.3067 0.3067 0.2657 0.2657 0.2054 0.2011 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.85039950
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403847.97968078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74538069
PAW double counting = 60949.62648855 -59325.08623669
entropy T*S EENTRO = -0.03026195
eigenvalues EBANDS = -2299.34768824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11188582 eV
energy without entropy = -411.08162387 energy(sigma->0) = -411.10179850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11027
total energy-change (2. order) : 0.8780843E-01 (-0.1254524E-02)
number of electron 674.0000010 magnetization 24.2809655
augmentation part 199.9102178 magnetization 18.8720053
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.159896 electrons x Angstroem
Tr[quadrupol] -14378.087285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000748 eV
added-field ion interaction -5.654597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48744E+00 rms(broyden)= 0.48744E+00
rms(prec ) = 0.51285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8649
5.2773 2.3486 1.5651 1.5651 0.7383 0.7559 0.7559 0.5966 0.5966 0.5376
0.4568 0.1168 0.3072 0.3072 0.2591 0.2591 0.2365 0.2156 0.2018 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.99697004
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403847.29299115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82808839
PAW double counting = 60950.99330110 -59326.45849359
entropy T*S EENTRO = -0.03046287
eigenvalues EBANDS = -2300.17020241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02407739 eV
energy without entropy = -410.99361452 energy(sigma->0) = -411.01392310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) : 0.1823061E+00 (-0.1468907E-02)
number of electron 674.0000010 magnetization 27.1001632
augmentation part 199.9359088 magnetization 21.2388730
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.128680 electrons x Angstroem
Tr[quadrupol] -14377.769006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction -4.550679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47725E+00 rms(broyden)= 0.47725E+00
rms(prec ) = 0.49800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
5.5639 2.6076 2.2734 1.5925 1.5925 0.8387 0.8387 0.5929 0.5929 0.5961
0.5961 0.5512 0.1168 0.3510 0.3076 0.3076 0.2688 0.2529 0.2072 0.1976
0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10115113
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403841.38417164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96844085
PAW double counting = 60956.25928763 -59331.71410856
entropy T*S EENTRO = -0.03166806
eigenvalues EBANDS = -2307.15041570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84177124 eV
energy without entropy = -410.81010319 energy(sigma->0) = -410.83121523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14718
total energy-change (2. order) : 0.5395826E-01 (-0.1727466E-01)
number of electron 674.0000010 magnetization 31.0881185
augmentation part 199.9622109 magnetization 23.5724264
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.011067 electrons x Angstroem
Tr[quadrupol] -14376.694943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.358344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52817E+00 rms(broyden)= 0.52816E+00
rms(prec ) = 0.54549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0136
5.6161 4.0665 2.2667 1.5869 1.5869 0.8741 0.8741 0.5937 0.5937 0.6022
0.6022 0.5353 0.1168 0.3882 0.3038 0.3038 0.2765 0.2765 0.2483 0.2072
0.1975 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29396722
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403820.58102142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12182262
PAW double counting = 60996.90479758 -59372.45171011
entropy T*S EENTRO = -0.02052390
eigenvalues EBANDS = -2332.16485808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78781299 eV
energy without entropy = -410.76728909 energy(sigma->0) = -410.78097169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14472
total energy-change (2. order) : 0.7214075E+00 (-0.1466746E-01)
number of electron 674.0000010 magnetization 30.5514561
augmentation part 199.9932790 magnetization 21.3398441
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.105298 electrons x Angstroem
Tr[quadrupol] -14375.069530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction 4.037937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59718E+00 rms(broyden)= 0.59717E+00
rms(prec ) = 0.61593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9640
5.6825 3.7329 2.2557 1.5930 1.5930 0.8790 0.8790 0.5939 0.5939 0.6063
0.6063 0.5382 0.1168 0.3898 0.3042 0.3042 0.2933 0.2610 0.2478 0.2072
0.1975 0.1815 0.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68992756
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403793.32125305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.04792623
PAW double counting = 61035.78202461 -59411.35007585
entropy T*S EENTRO = -0.00885075
eigenvalues EBANDS = -2364.01581731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06640546 eV
energy without entropy = -410.05755471 energy(sigma->0) = -410.06345521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.1553992E+00 (-0.4115032E-03)
number of electron 674.0000010 magnetization 22.4924273
augmentation part 199.9891081 magnetization 13.4508458
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.090888 electrons x Angstroem
Tr[quadrupol] -14375.292211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction 3.756535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58795E+00 rms(broyden)= 0.58795E+00
rms(prec ) = 0.60756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
7.3540 1.9206 1.9206 2.1766 1.6606 1.6606 0.9307 0.9307 0.5955 0.5955
0.6222 0.6222 0.5049 0.4576 0.1168 0.3293 0.3109 0.3109 0.2940 0.2514
0.2385 0.2072 0.1975 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40860816
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403796.28754904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86444182
PAW double counting = 61033.01861148 -59408.59769652
entropy T*S EENTRO = -0.00940361
eigenvalues EBANDS = -2360.72853007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22180469 eV
energy without entropy = -410.21240108 energy(sigma->0) = -410.21867015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16493
total energy-change (2. order) :-0.1434954E+01 (-0.3383010E-01)
number of electron 674.0000010 magnetization 14.1211017
augmentation part 199.9457279 magnetization 8.7641558
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.140726 electrons x Angstroem
Tr[quadrupol] -14378.149151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000579 eV
added-field ion interaction -5.396520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66543E+00 rms(broyden)= 0.66542E+00
rms(prec ) = 0.69542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1202
9.5809 2.3683 2.3683 2.1752 1.6941 1.6941 0.9694 0.9694 0.5966 0.5966
0.6466 0.6466 0.5104 0.5104 0.1168 0.3698 0.3108 0.3108 0.3057 0.2521
0.2469 0.2072 0.1975 0.1808 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.25521530
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403836.78257849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20687548
PAW double counting = 60985.63448265 -59361.59422579
entropy T*S EENTRO = -0.02954383
eigenvalues EBANDS = -2310.45669691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.65675848 eV
energy without entropy = -411.62721465 energy(sigma->0) = -411.64691054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16557
total energy-change (2. order) :-0.6868914E+00 (-0.2966533E-01)
number of electron 674.0000010 magnetization 6.4056497
augmentation part 199.9097906 magnetization 4.3856756
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.383899 electrons x Angstroem
Tr[quadrupol] -14381.202118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004312 eV
added-field ion interaction -7.849237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59952E+00 rms(broyden)= 0.59950E+00
rms(prec ) = 0.61988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
11.8685 2.5613 2.5613 2.1806 1.6950 1.6950 0.9665 0.9665 0.5972 0.5972
0.6662 0.6662 0.4937 0.4937 0.1168 0.3641 0.3641 0.3036 0.3036 0.2948
0.2525 0.2379 0.2072 0.1797 0.1969 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.79876618
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403872.41223822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50004897
PAW double counting = 60918.80358851 -59294.93621283
entropy T*S EENTRO = 0.00525639
eigenvalues EBANDS = -2272.21257196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34364986 eV
energy without entropy = -412.34890625 energy(sigma->0) = -412.34540199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15988
total energy-change (2. order) :-0.9506779E+00 (-0.2482755E-01)
number of electron 674.0000010 magnetization 6.8119388
augmentation part 199.9066863 magnetization 5.8611795
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.557086 electrons x Angstroem
Tr[quadrupol] -14383.754706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009079 eV
added-field ion interaction -8.065986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35981E+00 rms(broyden)= 0.35980E+00
rms(prec ) = 0.37536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
12.6348 2.4659 2.4659 2.1407 1.7343 1.7343 0.8771 0.8771 0.5990 0.5990
0.6432 0.6432 0.5780 0.5780 0.4457 0.4457 0.1168 0.3574 0.3094 0.3094
0.2979 0.2524 0.2442 0.2072 0.1975 0.1818 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.57724990
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403899.72087067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61716924
PAW double counting = 60860.94390104 -59237.15876280
entropy T*S EENTRO = 0.00767554
eigenvalues EBANDS = -2244.67040316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29432781 eV
energy without entropy = -413.30200335 energy(sigma->0) = -413.29688632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13893
total energy-change (2. order) :-0.2718909E+00 (-0.5075966E-02)
number of electron 674.0000010 magnetization 8.3471272
augmentation part 199.9240239 magnetization 7.3734810
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.584022 electrons x Angstroem
Tr[quadrupol] -14383.795674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009978 eV
added-field ion interaction -6.713496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30851E+00 rms(broyden)= 0.30851E+00
rms(prec ) = 0.32942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
14.4930 2.6738 2.6738 1.9963 1.8850 1.8850 0.9120 0.9120 0.9251 0.9251
0.5959 0.5959 0.6326 0.6326 0.5155 0.5155 0.1168 0.3876 0.3419 0.3060
0.3060 0.2966 0.2519 0.2433 0.2072 0.1975 0.1809 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.92884007
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403894.27111794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36086729
PAW double counting = 60883.44576218 -59259.91136010
entropy T*S EENTRO = 0.00956422
eigenvalues EBANDS = -2251.23848756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56621873 eV
energy without entropy = -413.57578295 energy(sigma->0) = -413.56940680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15015
total energy-change (2. order) :-0.3616444E+00 (-0.9153888E-02)
number of electron 674.0000010 magnetization 6.2889169
augmentation part 199.9613992 magnetization 5.2738375
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.562027 electrons x Angstroem
Tr[quadrupol] -14383.222330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009241 eV
added-field ion interaction -4.783790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38871E+00 rms(broyden)= 0.38871E+00
rms(prec ) = 0.41493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
16.8341 2.7141 2.7141 2.0029 2.0029 1.8322 0.9812 0.9812 0.9845 0.9845
0.5963 0.5963 0.6363 0.6363 0.4488 0.4488 0.4518 0.1168 0.3796 0.3064
0.3064 0.2968 0.2567 0.2477 0.2450 0.2072 0.1975 0.1811 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.85928423
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403872.74343704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92180902
PAW double counting = 60939.30598114 -59316.31770284
entropy T*S EENTRO = 0.01709051
eigenvalues EBANDS = -2274.08060130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92786317 eV
energy without entropy = -413.94495368 energy(sigma->0) = -413.93356001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13821
total energy-change (2. order) :-0.3240402E+00 (-0.4693205E-02)
number of electron 674.0000010 magnetization 4.4250730
augmentation part 200.0104509 magnetization 3.5733589
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.539793 electrons x Angstroem
Tr[quadrupol] -14382.491175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008524 eV
added-field ion interaction -25.531476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25691E+00 rms(broyden)= 0.25691E+00
rms(prec ) = 0.26998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
19.2928 2.5819 2.5819 2.1814 2.1814 1.6496 1.0332 1.0332 1.0240 1.0240
0.5964 0.5964 0.6471 0.6471 0.5120 0.4809 0.4484 0.4484 0.1168 0.3382
0.3071 0.3071 0.2982 0.2519 0.2434 0.2072 0.1809 0.1835 0.1975 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.11231470
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403862.40196024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42584640
PAW double counting = 60955.55890943 -59333.01011296
entropy T*S EENTRO = 0.01170368
eigenvalues EBANDS = -2263.05831755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25190342 eV
energy without entropy = -414.26360710 energy(sigma->0) = -414.25580465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12433
total energy-change (2. order) :-0.2084844E+00 (-0.2234802E-02)
number of electron 674.0000010 magnetization 2.7045878
augmentation part 200.0515021 magnetization 2.1171916
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.525642 electrons x Angstroem
Tr[quadrupol] -14382.092838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008083 eV
added-field ion interaction -34.272030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17433E+00 rms(broyden)= 0.17433E+00
rms(prec ) = 0.18476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
21.3967 2.4112 2.4112 2.4076 2.4076 1.5350 1.2275 1.2275 0.9385 0.9385
0.7177 0.7177 0.5955 0.5955 0.6138 0.5223 0.4408 0.4408 0.1168 0.3557
0.3081 0.3081 0.2960 0.2690 0.2517 0.2432 0.2072 0.1975 0.1835 0.1809
0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.37220160
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403852.97554986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08258117
PAW double counting = 60960.15917983 -59337.92126837
entropy T*S EENTRO = 0.00403838
eigenvalues EBANDS = -2263.29128365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46038780 eV
energy without entropy = -414.46442618 energy(sigma->0) = -414.46173393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11958
total energy-change (2. order) :-0.1423469E+00 (-0.1726837E-02)
number of electron 674.0000010 magnetization 2.3967132
augmentation part 200.1023293 magnetization 2.1310272
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.513361 electrons x Angstroem
Tr[quadrupol] -14381.565563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007710 eV
added-field ion interaction -36.534655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12744E+00 rms(broyden)= 0.12743E+00
rms(prec ) = 0.15001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
21.9234 2.4033 2.4033 2.4464 2.4464 1.6259 1.2865 1.2865 0.9414 0.9414
0.7329 0.7329 0.5950 0.5950 0.5764 0.5764 0.4757 0.4757 0.4347 0.1168
0.3468 0.3068 0.3068 0.3034 0.2577 0.2523 0.2429 0.2072 0.1975 0.1810
0.1839 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.10995009
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403832.16378072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76721413
PAW double counting = 60967.60853512 -59345.74205642
entropy T*S EENTRO = -0.00073371
eigenvalues EBANDS = -2281.29157634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60273474 eV
energy without entropy = -414.60200104 energy(sigma->0) = -414.60249017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.1563663E+00 (-0.8666983E-03)
number of electron 674.0000010 magnetization 2.2349504
augmentation part 200.1144333 magnetization 2.0125024
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.488337 electrons x Angstroem
Tr[quadrupol] -14381.144520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006977 eV
added-field ion interaction -34.753756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95414E-01 rms(broyden)= 0.95412E-01
rms(prec ) = 0.10532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
22.1084 2.4083 2.4083 2.5358 2.5358 1.7231 1.4076 1.4076 0.9251 0.9251
0.8232 0.8232 0.5954 0.5954 0.6531 0.6531 0.4770 0.4540 0.4540 0.4291
0.1168 0.3342 0.3062 0.3062 0.2987 0.2527 0.2527 0.2429 0.2072 0.1975
0.1809 0.1837 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.89158185
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403816.15506279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54103217
PAW double counting = 60966.17619544 -59344.31595602
entropy T*S EENTRO = -0.00057247
eigenvalues EBANDS = -2299.00603234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75910106 eV
energy without entropy = -414.75852859 energy(sigma->0) = -414.75891024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11760
total energy-change (2. order) :-0.2577662E+00 (-0.1581738E-02)
number of electron 674.0000010 magnetization 1.9529274
augmentation part 200.1250367 magnetization 1.7398243
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.427810 electrons x Angstroem
Tr[quadrupol] -14380.440803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005354 eV
added-field ion interaction -29.169732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95488E-01 rms(broyden)= 0.95485E-01
rms(prec ) = 0.10740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
22.2631 2.7493 2.7493 2.3905 2.3905 1.6823 1.4480 1.4480 1.1509 0.8575
0.8575 0.8616 0.5958 0.5958 0.6685 0.6685 0.5226 0.5226 0.4264 0.4264
0.1168 0.3443 0.3081 0.3081 0.3005 0.3005 0.2515 0.2484 0.2427 0.2072
0.1975 0.1810 0.1837 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.47722834
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403789.89404689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18375416
PAW double counting = 60970.00787386 -59348.15535875
entropy T*S EENTRO = -0.00103165
eigenvalues EBANDS = -2330.74499940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01686722 eV
energy without entropy = -415.01583557 energy(sigma->0) = -415.01652334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11818
total energy-change (2. order) :-0.4797517E-01 (-0.1301874E-02)
number of electron 674.0000010 magnetization 1.6728886
augmentation part 200.1457509 magnetization 1.5004154
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.370309 electrons x Angstroem
Tr[quadrupol] -14379.613152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004012 eV
added-field ion interaction -24.144257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71207E-01 rms(broyden)= 0.71204E-01
rms(prec ) = 0.78859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
22.4916 2.9097 2.9097 2.3793 2.3793 1.8111 1.4258 1.4258 1.3128 0.8882
0.8882 0.8110 0.6868 0.6868 0.5957 0.5957 0.5361 0.5361 0.4530 0.4530
0.1168 0.3687 0.3531 0.3048 0.3048 0.3064 0.2712 0.2518 0.2440 0.2440
0.2072 0.1975 0.1809 0.1837 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.50404600
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403762.22601988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01234920
PAW double counting = 60980.15845086 -59358.44032002
entropy T*S EENTRO = -0.00170020
eigenvalues EBANDS = -2363.18136146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06484239 eV
energy without entropy = -415.06314219 energy(sigma->0) = -415.06427566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11417
total energy-change (2. order) :-0.8172042E-01 (-0.7851644E-03)
number of electron 674.0000010 magnetization 1.1591228
augmentation part 200.1612764 magnetization 1.0240444
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.328520 electrons x Angstroem
Tr[quadrupol] -14378.885243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003157 eV
added-field ion interaction -20.439427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70733E-01 rms(broyden)= 0.70730E-01
rms(prec ) = 0.76309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
22.8246 2.9342 2.6690 2.6690 2.3835 2.3835 1.3947 1.3947 1.3225 0.8906
0.8906 0.7773 0.7405 0.7405 0.5956 0.5956 0.5784 0.5784 0.4893 0.4501
0.4501 0.1168 0.3492 0.3059 0.3059 0.3104 0.2939 0.2505 0.2505 0.2427
0.2072 0.1975 0.1694 0.1810 0.1837 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.20973049
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403739.80264826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84611067
PAW double counting = 60983.74619615 -59362.07618330
entropy T*S EENTRO = -0.00217718
eigenvalues EBANDS = -2389.17730449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14656281 eV
energy without entropy = -415.14438563 energy(sigma->0) = -415.14583708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12402
total energy-change (2. order) :-0.1208161E+00 (-0.1724380E-02)
number of electron 674.0000010 magnetization 0.8594525
augmentation part 200.1808011 magnetization 0.7934146
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.264032 electrons x Angstroem
Tr[quadrupol] -14377.698343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002039 eV
added-field ion interaction -15.639404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55595E-01 rms(broyden)= 0.55592E-01
rms(prec ) = 0.59366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
22.9940 4.3513 2.5264 2.5264 2.3863 2.3863 1.4036 1.4036 1.2631 0.8475
0.8475 0.9084 0.9084 0.5956 0.5956 0.6770 0.6770 0.5747 0.5747 0.4391
0.4391 0.1168 0.3659 0.3659 0.3063 0.3063 0.3022 0.2885 0.2501 0.2501
0.2424 0.2072 0.1975 0.1809 0.1837 0.1692 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.01087094
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403705.63935230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61806526
PAW double counting = 60983.22957072 -59361.54181405
entropy T*S EENTRO = -0.00220960
eigenvalues EBANDS = -2428.05222297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26737889 eV
energy without entropy = -415.26516929 energy(sigma->0) = -415.26664236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12264
total energy-change (2. order) :-0.1167760E+00 (-0.1530231E-02)
number of electron 674.0000010 magnetization 0.6693773
augmentation part 200.1938476 magnetization 0.6277870
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.205088 electrons x Angstroem
Tr[quadrupol] -14376.569147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001230 eV
added-field ion interaction -10.924167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44416E-01 rms(broyden)= 0.44414E-01
rms(prec ) = 0.48474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
23.0359 5.4604 2.6211 2.6211 2.3849 2.3849 1.3993 1.3993 1.3510 1.0875
1.0875 0.8528 0.8528 0.6918 0.6918 0.5957 0.5957 0.5816 0.5816 0.4473
0.4473 0.4514 0.1168 0.3602 0.3196 0.3065 0.3065 0.2986 0.2739 0.2505
0.2492 0.2420 0.2072 0.1975 0.1809 0.1837 0.1696 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.72691729
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403675.16093651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42660429
PAW double counting = 60982.68285065 -59360.92682430
entropy T*S EENTRO = -0.00192128
eigenvalues EBANDS = -2463.24055816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38415492 eV
energy without entropy = -415.38223364 energy(sigma->0) = -415.38351449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12062
total energy-change (2. order) :-0.1134950E+00 (-0.1216456E-02)
number of electron 674.0000010 magnetization 0.3865397
augmentation part 200.2057630 magnetization 0.3430480
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.148573 electrons x Angstroem
Tr[quadrupol] -14375.349692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000646 eV
added-field ion interaction -7.470606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39758E-01 rms(broyden)= 0.39756E-01
rms(prec ) = 0.41822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
23.1829 6.3392 2.3913 2.3913 2.5751 2.5751 1.6932 1.4168 1.4168 1.0951
1.0951 0.8638 0.8638 0.7062 0.7062 0.5956 0.5956 0.5965 0.5965 0.4916
0.4916 0.4437 0.4437 0.1168 0.3523 0.3066 0.3066 0.3054 0.3054 0.2673
0.2499 0.2499 0.2422 0.2072 0.1975 0.1809 0.1837 0.1695 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18106321
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403647.22689651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25973823
PAW double counting = 60988.72662402 -59366.95680883
entropy T*S EENTRO = -0.00178742
eigenvalues EBANDS = -2494.58929572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49764992 eV
energy without entropy = -415.49586250 energy(sigma->0) = -415.49705411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.5051284E-01 (-0.3422506E-03)
number of electron 674.0000010 magnetization -0.0478282
augmentation part 200.2090425 magnetization -0.0564565
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.133366 electrons x Angstroem
Tr[quadrupol] -14374.873214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000520 eV
added-field ion interaction -6.308008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33428E-01 rms(broyden)= 0.33428E-01
rms(prec ) = 0.35437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
23.4239 7.4741 2.3938 2.3938 2.5827 2.5827 2.1317 1.4333 1.4333 1.0929
1.0929 0.8692 0.8692 0.5956 0.5956 0.7029 0.7029 0.6646 0.6646 0.6268
0.5014 0.4375 0.4375 0.1168 0.3433 0.3433 0.3060 0.3060 0.3096 0.2900
0.2623 0.2516 0.2476 0.2421 0.2072 0.1975 0.1809 0.1837 0.1695 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.34378681
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403637.29220083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20003983
PAW double counting = 60992.80235502 -59371.05713526
entropy T*S EENTRO = -0.00172383
eigenvalues EBANDS = -2505.65299760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54816276 eV
energy without entropy = -415.54643893 energy(sigma->0) = -415.54758815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11237
total energy-change (2. order) :-0.4743182E-01 (-0.3142747E-03)
number of electron 674.0000010 magnetization -0.2021387
augmentation part 200.2089350 magnetization -0.1447136
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.133216 electrons x Angstroem
Tr[quadrupol] -14374.562111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000519 eV
added-field ion interaction -5.903484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29553E-01 rms(broyden)= 0.29553E-01
rms(prec ) = 0.31532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
23.4268 8.2243 2.6864 2.6864 2.3898 2.3898 2.2462 1.4136 1.4136 1.1254
1.1254 0.8643 0.8643 0.7959 0.7959 0.6899 0.6899 0.5956 0.5956 0.5477
0.5477 0.4464 0.4464 0.4302 0.1168 0.3649 0.3200 0.3064 0.3064 0.2972
0.2821 0.2538 0.2512 0.2472 0.2422 0.2072 0.1975 0.1809 0.1837 0.1695
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.74831176
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403631.92847494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15771101
PAW double counting = 60994.14506277 -59372.41261126
entropy T*S EENTRO = -0.00148269
eigenvalues EBANDS = -2511.41382434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59559458 eV
energy without entropy = -415.59411189 energy(sigma->0) = -415.59510035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.3531208E-01 (-0.1584549E-03)
number of electron 674.0000010 magnetization -0.1394022
augmentation part 200.2044064 magnetization -0.0632847
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.139497 electrons x Angstroem
Tr[quadrupol] -14374.400325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000569 eV
added-field ion interaction -5.765614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24890E-01 rms(broyden)= 0.24889E-01
rms(prec ) = 0.26456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
23.3667 8.9455 2.7261 2.7261 2.3882 2.3882 2.4207 1.4212 1.4212 1.2394
1.2394 1.0041 0.8684 0.8684 0.8327 0.6928 0.6928 0.5957 0.5957 0.5579
0.5579 0.4991 0.4449 0.4449 0.1168 0.3882 0.3541 0.3065 0.3065 0.3115
0.3017 0.2741 0.2510 0.2510 0.2421 0.2449 0.2072 0.1975 0.1809 0.1837
0.1695 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.88613173
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403630.29356422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13251574
PAW double counting = 60993.25592757 -59371.49781641
entropy T*S EENTRO = -0.00137215
eigenvalues EBANDS = -2513.22244203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63090666 eV
energy without entropy = -415.62953451 energy(sigma->0) = -415.63044928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10851
total energy-change (2. order) :-0.2783006E-01 (-0.9346229E-04)
number of electron 674.0000010 magnetization -0.1188976
augmentation part 200.1960093 magnetization -0.0632729
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.149999 electrons x Angstroem
Tr[quadrupol] -14374.352323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000658 eV
added-field ion interaction -5.752138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16528E-01 rms(broyden)= 0.16528E-01
rms(prec ) = 0.17673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
23.4530 9.5054 2.7818 2.7818 2.5780 2.3876 2.3876 1.4999 1.4163 1.4163
1.1532 1.1532 0.8687 0.8687 0.8417 0.6949 0.6949 0.5956 0.5956 0.5920
0.5920 0.5398 0.4674 0.4420 0.4420 0.1168 0.3598 0.3352 0.3063 0.3063
0.3134 0.2971 0.2721 0.2072 0.2504 0.2498 0.2418 0.2453 0.1975 0.1809
0.1837 0.1695 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.89951871
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403631.58208024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12177788
PAW double counting = 60993.14631768 -59371.36047371
entropy T*S EENTRO = -0.00149194
eigenvalues EBANDS = -2511.99201819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65873672 eV
energy without entropy = -415.65724478 energy(sigma->0) = -415.65823941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10633
total energy-change (2. order) :-0.2512504E-01 (-0.4437012E-04)
number of electron 674.0000010 magnetization -0.1115120
augmentation part 200.1884972 magnetization -0.0657505
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.161666 electrons x Angstroem
Tr[quadrupol] -14374.385399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000765 eV
added-field ion interaction -6.199526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12448E-01 rms(broyden)= 0.12447E-01
rms(prec ) = 0.13251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
23.5046 9.8766 3.0564 3.0564 2.3869 2.3869 2.1834 1.8385 1.3929 1.3929
1.1715 1.1715 0.8728 0.8728 0.7959 0.7087 0.7087 0.5956 0.5956 0.7127
0.6031 0.6031 0.5004 0.4441 0.4441 0.4228 0.1168 0.3593 0.3321 0.3066
0.3066 0.3007 0.3007 0.2709 0.2072 0.2505 0.2499 0.2420 0.2437 0.1975
0.1837 0.1809 0.1695 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.45202439
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403634.38937862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11489396
PAW double counting = 60992.91424761 -59371.11692747
entropy T*S EENTRO = -0.00156383
eigenvalues EBANDS = -2508.76687091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68386176 eV
energy without entropy = -415.68229793 energy(sigma->0) = -415.68334048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) :-0.3419379E-01 (-0.3523988E-04)
number of electron 674.0000010 magnetization -0.0344333
augmentation part 200.1832919 magnetization 0.0045357
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.175336 electrons x Angstroem
Tr[quadrupol] -14374.477856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000899 eV
added-field ion interaction -6.200607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10496E-01 rms(broyden)= 0.10495E-01
rms(prec ) = 0.10981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
23.5118 10.1830 2.2186 2.2186 2.5590 2.3170 1.7104 1.7104 1.2735 1.2735
0.9451 0.9451 0.8258 0.8258 0.7236 0.7236 0.6041 0.6041 0.5317 0.5317
0.5028 0.3891 0.3540 0.3540 0.3162 0.1670 0.1712 0.1712 0.1860 0.1829
0.1996 0.2068 0.3017 0.2943 0.2709 0.2709 0.2575 0.2418 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.45080817
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403637.47623233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09652047
PAW double counting = 60992.10935334 -59370.31331042
entropy T*S EENTRO = -0.00160416
eigenvalues EBANDS = -2505.69330371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71805555 eV
energy without entropy = -415.71645138 energy(sigma->0) = -415.71752083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.2102261E-01 (-0.3143624E-04)
number of electron 674.0000010 magnetization 0.0425769
augmentation part 200.1803307 magnetization 0.0612719
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.189192 electrons x Angstroem
Tr[quadrupol] -14374.566515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001047 eV
added-field ion interaction -6.126154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63745E-02 rms(broyden)= 0.63732E-02
rms(prec ) = 0.69194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
23.3616 10.6500 2.2327 2.2327 2.6497 2.4093 1.8409 1.8409 1.3023 1.3023
1.0026 1.0026 0.8356 0.8356 0.7306 0.7306 0.6185 0.6185 0.5169 0.5169
0.4965 0.4965 0.3617 0.3617 0.3453 0.1674 0.1700 0.1756 0.1835 0.1922
0.2036 0.2036 0.3139 0.2991 0.2902 0.2650 0.2650 0.2639 0.2418 0.2442
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.52511309
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403640.74134491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09226587
PAW double counting = 60990.66874485 -59368.86927265
entropy T*S EENTRO = -0.00167884
eigenvalues EBANDS = -2502.52261867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73907816 eV
energy without entropy = -415.73739932 energy(sigma->0) = -415.73851855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.1291221E-01 (-0.1197470E-04)
number of electron 674.0000010 magnetization 0.0726436
augmentation part 200.1795632 magnetization 0.0720960
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.195331 electrons x Angstroem
Tr[quadrupol] -14374.579533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001116 eV
added-field ion interaction -6.324939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49623E-02 rms(broyden)= 0.49617E-02
rms(prec ) = 0.62362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
23.2943 11.0777 3.0787 2.2291 2.2291 2.5417 1.8812 1.8812 1.3426 1.3426
1.0972 1.0972 0.8400 0.8400 0.7432 0.7432 0.6519 0.6519 0.6175 0.5148
0.5148 0.5028 0.3945 0.3537 0.3537 0.1675 0.1699 0.1758 0.1839 0.2050
0.2050 0.1977 0.3201 0.3045 0.2961 0.2762 0.2649 0.2649 0.2588 0.2418
0.2447 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.32625976
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403641.88475146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08512736
PAW double counting = 60989.96600433 -59368.16752850
entropy T*S EENTRO = -0.00169704
eigenvalues EBANDS = -2501.18511792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75199037 eV
energy without entropy = -415.75029333 energy(sigma->0) = -415.75142469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9075
total energy-change (2. order) :-0.7529946E-02 (-0.7252933E-05)
number of electron 674.0000010 magnetization 0.0486307
augmentation part 200.1786276 magnetization 0.0387792
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.203572 electrons x Angstroem
Tr[quadrupol] -14374.229069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001212 eV
added-field ion interaction -14.487711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47300E-02 rms(broyden)= 0.47297E-02
rms(prec ) = 0.60294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
23.3770 11.2308 3.3913 2.2403 2.2403 2.5872 1.9054 1.9054 1.3477 1.3477
1.1934 1.1934 0.8386 0.8386 0.7633 0.7633 0.6826 0.6826 0.5297 0.5297
0.5560 0.5007 0.5007 0.3749 0.3560 0.3560 0.1675 0.1698 0.1763 0.1837
0.2034 0.2034 0.1986 0.3167 0.3015 0.2955 0.2695 0.2695 0.2597 0.2419
0.2445 0.2481 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.16339127
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403643.63214241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08313058
PAW double counting = 60989.40052366 -59367.60581971
entropy T*S EENTRO = -0.00174489
eigenvalues EBANDS = -2491.27657192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75952032 eV
energy without entropy = -415.75777543 energy(sigma->0) = -415.75893869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7629
total energy-change (2. order) :-0.2294354E-02 (-0.2781282E-05)
number of electron 674.0000010 magnetization 0.0116381
augmentation part 200.1787867 magnetization 0.0053130
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.208803 electrons x Angstroem
Tr[quadrupol] -14374.078799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001275 eV
added-field ion interaction -18.597904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28828E-02 rms(broyden)= 0.28825E-02
rms(prec ) = 0.36227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
23.4816 11.4553 3.6917 2.2511 2.2511 2.5887 2.0154 2.0154 1.6737 1.3410
1.3410 0.9637 0.9637 0.8251 0.8251 0.8161 0.7054 0.7054 0.5956 0.5956
0.5005 0.5005 0.5075 0.4291 0.3642 0.3513 0.3513 0.1670 0.1704 0.1704
0.3178 0.1838 0.1927 0.1990 0.3009 0.2936 0.2031 0.2708 0.2708 0.2571
0.2419 0.2434 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.05313552
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403644.66662451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08252087
PAW double counting = 60988.69799975 -59366.90328268
entropy T*S EENTRO = -0.00173616
eigenvalues EBANDS = -2486.13354057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76181467 eV
energy without entropy = -415.76007852 energy(sigma->0) = -415.76123595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7520
total energy-change (2. order) :-0.1797769E-02 (-0.2912395E-05)
number of electron 674.0000010 magnetization -0.0023742
augmentation part 200.1793752 magnetization -0.0022686
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.213337 electrons x Angstroem
Tr[quadrupol] -14374.056128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001331 eV
added-field ion interaction -20.274740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20467E-02 rms(broyden)= 0.20463E-02
rms(prec ) = 0.22976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
17.2189 10.6479 3.3704 2.5934 2.0488 2.0488 1.6780 1.6183 1.6183 1.2027
1.2027 0.8626 0.7174 0.7174 0.6821 0.6821 0.5547 0.5437 0.5437 0.4727
0.4727 0.3871 0.3484 0.1674 0.1703 0.1754 0.1839 0.1939 0.3329 0.2112
0.3185 0.3024 0.3024 0.2840 0.2708 0.2380 0.2380 0.2491 0.2468 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.37624361
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403645.69578223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08234023
PAW double counting = 60987.65528460 -59365.85583282
entropy T*S EENTRO = -0.00170674
eigenvalues EBANDS = -2483.43387219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76361244 eV
energy without entropy = -415.76190570 energy(sigma->0) = -415.76304353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6750
total energy-change (2. order) :-0.2144217E-03 (-0.1236938E-05)
number of electron 674.0000010 magnetization 0.0033423
augmentation part 200.1799793 magnetization 0.0060472
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.214294 electrons x Angstroem
Tr[quadrupol] -14374.026427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001343 eV
added-field ion interaction -21.005059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17142E-02 rms(broyden)= 0.17138E-02
rms(prec ) = 0.19817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
17.2321 10.9765 3.6121 2.6230 2.0513 2.0513 1.8102 1.5637 1.5637 1.2541
1.2541 0.8698 0.7742 0.7742 0.6819 0.6819 0.5566 0.5566 0.5524 0.4781
0.4781 0.4233 0.3782 0.1675 0.1700 0.1771 0.1839 0.1947 0.2059 0.3402
0.3184 0.3184 0.3057 0.3057 0.2928 0.2705 0.2491 0.2491 0.2424 0.2424
0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.64591244
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403645.73259712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08183779
PAW double counting = 60987.55206886 -59365.74969232
entropy T*S EENTRO = -0.00168968
eigenvalues EBANDS = -2482.66937993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76382686 eV
energy without entropy = -415.76213718 energy(sigma->0) = -415.76326364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6614
total energy-change (2. order) :-0.8818851E-03 (-0.8167496E-06)
number of electron 674.0000010 magnetization 0.0003857
augmentation part 200.1793927 magnetization 0.0013581
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.216748 electrons x Angstroem
Tr[quadrupol] -14374.072216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction -20.598942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14006E-02 rms(broyden)= 0.14002E-02
rms(prec ) = 0.18424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4053
17.2198 11.0435 3.9684 2.7176 2.0506 2.0506 1.7915 1.5734 1.5734 1.3286
1.3286 0.9009 0.8041 0.8041 0.6855 0.6855 0.6740 0.5822 0.5822 0.5415
0.4610 0.4610 0.3963 0.3567 0.3465 0.1675 0.1700 0.1773 0.1839 0.1946
0.2050 0.3227 0.3041 0.3024 0.2900 0.2819 0.2692 0.2496 0.2491 0.2425
0.2425 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.05199870
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403646.39582373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08347176
PAW double counting = 60987.54417035 -59365.74060331
entropy T*S EENTRO = -0.00170312
eigenvalues EBANDS = -2482.41593251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76470875 eV
energy without entropy = -415.76300563 energy(sigma->0) = -415.76414104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5961
total energy-change (2. order) :-0.5241462E-03 (-0.4417568E-06)
number of electron 674.0000010 magnetization -0.0033574
augmentation part 200.1792606 magnetization -0.0020060
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.218468 electrons x Angstroem
Tr[quadrupol] -14374.124991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001396 eV
added-field ion interaction -20.110572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85284E-03 rms(broyden)= 0.85220E-03
rms(prec ) = 0.98098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
17.2531 11.0833 4.3731 2.7509 2.0625 2.0625 1.7125 1.4330 1.4330 1.4578
1.4578 1.3233 0.8983 0.7553 0.7553 0.6774 0.6774 0.5830 0.5830 0.5423
0.4704 0.4704 0.4555 0.3825 0.3459 0.1676 0.1701 0.1754 0.3310 0.1946
0.1835 0.2072 0.3120 0.2993 0.2993 0.2832 0.2758 0.2678 0.2360 0.2489
0.2485 0.2404 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.54034615
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403647.01765587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08455876
PAW double counting = 60987.58598329 -59365.78300497
entropy T*S EENTRO = -0.00170888
eigenvalues EBANDS = -2482.28346448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76523289 eV
energy without entropy = -415.76352402 energy(sigma->0) = -415.76466327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5879
total energy-change (2. order) :-0.4070750E-03 (-0.3746334E-06)
number of electron 674.0000010 magnetization -0.0050985
augmentation part 200.1792461 magnetization -0.0033599
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.220025 electrons x Angstroem
Tr[quadrupol] -14374.176076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001416 eV
added-field ion interaction -19.597426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51957E-03 rms(broyden)= 0.51856E-03
rms(prec ) = 0.60047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
17.1695 11.1351 4.6442 2.7464 2.0735 2.0735 1.9153 1.9153 1.4831 1.4831
1.2901 1.2901 0.9245 0.7773 0.7773 0.6704 0.6704 0.5828 0.5828 0.5939
0.5448 0.4684 0.4684 0.3934 0.3718 0.3472 0.1676 0.1701 0.1751 0.1835
0.1938 0.2028 0.3110 0.3110 0.3117 0.2927 0.3006 0.2704 0.2704 0.2346
0.2493 0.2472 0.2415 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.05347249
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403647.57637909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08542061
PAW double counting = 60987.61795260 -59365.81546311
entropy T*S EENTRO = -0.00171168
eigenvalues EBANDS = -2482.23864490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76563997 eV
energy without entropy = -415.76392829 energy(sigma->0) = -415.76506941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4741
total energy-change (2. order) :-0.2075391E-03 (-0.1795422E-06)
number of electron 674.0000010 magnetization -0.0083907
augmentation part 200.1791912 magnetization -0.0066559
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.220843 electrons x Angstroem
Tr[quadrupol] -14374.217632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001427 eV
added-field ion interaction -19.011380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54431E-03 rms(broyden)= 0.54336E-03
rms(prec ) = 0.63275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
13.6845 9.0698 4.8627 2.3451 2.3451 1.8509 1.8509 1.6584 1.6584 1.1729
1.0962 0.9862 0.8183 0.6855 0.6855 0.6623 0.5549 0.5549 0.4761 0.4761
0.4328 0.3886 0.1622 0.1693 0.1676 0.1859 0.1833 0.3532 0.3294 0.3294
0.3044 0.3083 0.2887 0.2729 0.2690 0.2392 0.2412 0.2462 0.2485 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.63950825
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403647.87447529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08581511
PAW double counting = 60987.63423054 -59365.83188682
entropy T*S EENTRO = -0.00171385
eigenvalues EBANDS = -2482.52703855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76584751 eV
energy without entropy = -415.76413366 energy(sigma->0) = -415.76527622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4012
total energy-change (2. order) :-0.1260269E-03 (-0.1017720E-06)
number of electron 674.0000010 magnetization -0.0023466
augmentation part 200.1791770 magnetization -0.0000555
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.221475 electrons x Angstroem
Tr[quadrupol] -14374.259503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001435 eV
added-field ion interaction -18.404982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52591E-03 rms(broyden)= 0.52494E-03
rms(prec ) = 0.57859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
13.7332 9.4503 4.9936 2.4802 2.4802 1.8110 1.8110 1.7087 1.7087 1.4576
1.1455 0.9765 0.9236 0.6735 0.6735 0.7037 0.6533 0.5408 0.5408 0.4704
0.4704 0.4097 0.3866 0.1625 0.1693 0.1676 0.1858 0.1834 0.3545 0.3309
0.3144 0.3144 0.2965 0.2756 0.2756 0.2680 0.2396 0.2414 0.2466 0.2481
0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.24589729
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403648.13557770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08611984
PAW double counting = 60987.60715826 -59365.80510034
entropy T*S EENTRO = -0.00171261
eigenvalues EBANDS = -2482.87247137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76597354 eV
energy without entropy = -415.76426092 energy(sigma->0) = -415.76540266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5474
total energy-change (2. order) :-0.1303526E-03 (-0.2567868E-06)
number of electron 674.0000010 magnetization -0.0033252
augmentation part 200.1790986 magnetization -0.0025078
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.219360 electrons x Angstroem
Tr[quadrupol] -14374.834358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001408 eV
added-field ion interaction -7.103016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22030E-02 rms(broyden)= 0.22026E-02
rms(prec ) = 0.32464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
13.8973 9.4881 4.9885 2.5114 2.5114 1.7863 1.7863 1.7354 1.7354 1.7449
1.1927 0.9269 0.8934 0.8934 0.6708 0.6708 0.6461 0.6217 0.6217 0.0267
0.4760 0.4760 0.4745 0.4104 0.3728 0.1695 0.1675 0.1801 0.1838 0.3253
0.3253 0.3205 0.3178 0.2965 0.2777 0.2702 0.2661 0.2399 0.2399 0.2445
0.2483 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54789119
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403648.41348844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08664622
PAW double counting = 60987.66504719 -59365.86328690
entropy T*S EENTRO = -0.00171028
eigenvalues EBANDS = -2493.89691598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76610389 eV
energy without entropy = -415.76439361 energy(sigma->0) = -415.76553379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3044
total energy-change (2. order) :-0.1685834E-04 (-0.2845245E-07)
number of electron 674.0000010 magnetization -0.0026691
augmentation part 200.1791186 magnetization -0.0016991
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.218576 electrons x Angstroem
Tr[quadrupol] -14375.100720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001398 eV
added-field ion interaction -1.860446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23024E-02 rms(broyden)= 0.23022E-02
rms(prec ) = 0.34201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
13.8236 9.5427 5.0003 2.5091 2.5091 1.7473 1.7473 1.8517 1.7813 1.7813
1.1948 0.9598 0.9598 0.9058 0.6712 0.6712 0.6490 0.6490 0.0264 0.5459
0.5459 0.4737 0.4737 0.4493 0.4073 0.3642 0.1694 0.1675 0.1805 0.1838
0.3316 0.3316 0.3120 0.3120 0.2966 0.2791 0.2702 0.2652 0.2524 0.2485
0.2404 0.2404 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79047120
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403648.43829253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08663992
PAW double counting = 60987.64465509 -59365.84300605
entropy T*S EENTRO = -0.00170868
eigenvalues EBANDS = -2499.11459281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76612075 eV
energy without entropy = -415.76441206 energy(sigma->0) = -415.76555119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.3099492E-05 (-0.1905679E-08)
number of electron 674.0000010 magnetization -0.0026691
augmentation part 200.1791186 magnetization -0.0016991
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.218328 electrons x Angstroem
Tr[quadrupol] -14375.233750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001394 eV
added-field ion interaction 0.747289 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39820905
Ewald energy TEWEN = 353702.15907979
-Hartree energ DENC = -403648.44109188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08664774
PAW double counting = 60987.64842505 -59365.84677293
entropy T*S EENTRO = -0.00170939
eigenvalues EBANDS = -2501.71954459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76612385 eV
energy without entropy = -415.76441445 energy(sigma->0) = -415.76555405
--------------------------------------------------------------------------------------------------------
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 -73.8188 2 -73.8081 3 -73.8122 4 -73.8216 5 -73.8182
6 -73.8210 7 -73.8170 8 -73.8206 9 -73.8263 10 -73.8077
11 -73.8185 12 -73.8061 13 -73.8229 14 -73.8173 15 -73.8232
16 -73.8135 17 -74.3306 18 -74.3442 19 -74.3273 20 -74.3319
21 -74.3292 22 -74.3403 23 -74.3250 24 -74.3483 25 -74.3334
26 -74.3308 27 -74.3359 28 -74.3294 29 -74.3424 30 -74.3382
31 -74.3374 32 -74.3421 33 -74.3505 34 -74.3303 35 -74.3579
36 -74.3354 37 -74.3279 38 -74.3219 39 -74.3321 40 -74.3332
41 -74.3321 42 -74.3289 43 -74.3352 44 -74.3299 45 -74.3179
46 -74.3318 47 -74.3577 48 -74.3229 49 -73.8266 50 -73.8014
51 -73.8478 52 -73.8151 53 -73.8752 54 -73.7879 55 -73.8296
56 -73.8194 57 -73.8155 58 -73.8134 59 -73.8148 60 -73.8146
61 -73.8247 62 -73.8577 63 -73.7987 64 -73.8191 65 -39.4064
66 -39.7865 67 -39.6254 68 -40.1242 69 -75.7562 70 -76.2131
71 -76.8933 72 -76.7379 73 -95.2989
E-fermi : -0.1666 XC(G=0): -5.1484 alpha+bet : -5.3827
Fermi energy: -0.1665721924
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0835 1.00000
2 -21.1837 1.00000
3 -20.8211 1.00000
4 -19.3504 1.00000
5 -12.1207 1.00000
6 -9.7647 1.00000
7 -9.1710 1.00000
8 -8.6499 1.00000
9 -8.4002 1.00000
10 -7.9277 1.00000
11 -7.9245 1.00000
12 -7.9230 1.00000
13 -7.9228 1.00000
14 -7.9199 1.00000
15 -7.9164 1.00000
16 -7.5124 1.00000
17 -7.2780 1.00000
18 -7.2383 1.00000
19 -6.9949 1.00000
20 -6.9932 1.00000
21 -6.9905 1.00000
22 -6.8536 1.00000
23 -6.8509 1.00000
24 -6.8503 1.00000
25 -6.8447 1.00000
26 -6.8358 1.00000
27 -6.8321 1.00000
28 -6.8301 1.00000
29 -6.8289 1.00000
30 -6.8278 1.00000
31 -6.6266 1.00000
32 -6.3908 1.00000
33 -6.3890 1.00000
34 -6.3877 1.00000
35 -6.2045 1.00000
36 -6.1083 1.00000
37 -6.0899 1.00000
38 -6.0884 1.00000
39 -6.0841 1.00000
40 -6.0835 1.00000
41 -6.0814 1.00000
42 -6.0798 1.00000
43 -6.0774 1.00000
44 -6.0761 1.00000
45 -6.0751 1.00000
46 -6.0723 1.00000
47 -6.0712 1.00000
48 -6.0677 1.00000
49 -6.0667 1.00000
50 -6.0566 1.00000
51 -5.9859 1.00000
52 -5.9806 1.00000
53 -5.9764 1.00000
54 -5.9231 1.00000
55 -5.9207 1.00000
56 -5.9185 1.00000
57 -5.9163 1.00000
58 -5.9152 1.00000
59 -5.9120 1.00000
60 -5.7612 1.00000
61 -5.7282 1.00000
62 -5.7252 1.00000
63 -5.7228 1.00000
64 -5.7193 1.00000
65 -5.7150 1.00000
66 -5.6035 1.00000
67 -5.6007 1.00000
68 -5.5971 1.00000
69 -5.5957 1.00000
70 -5.5931 1.00000
71 -5.5916 1.00000
72 -5.3122 1.00000
73 -5.2522 1.00000
74 -5.2499 1.00000
75 -5.2481 1.00000
76 -5.2467 1.00000
77 -5.2456 1.00000
78 -5.2218 1.00000
79 -5.1586 1.00000
80 -5.1529 1.00000
81 -5.1143 1.00000
82 -5.1021 1.00000
83 -5.0969 1.00000
84 -5.0870 1.00000
85 -5.0842 1.00000
86 -5.0827 1.00000
87 -5.0661 1.00000
88 -5.0488 1.00000
89 -5.0462 1.00000
90 -5.0435 1.00000
91 -5.0422 1.00000
92 -5.0415 1.00000
93 -5.0155 1.00000
94 -4.6653 1.00000
95 -4.6497 1.00000
96 -4.6452 1.00000
97 -4.6330 1.00000
98 -4.6320 1.00000
99 -4.6277 1.00000
100 -4.5937 1.00000
101 -4.5866 1.00000
102 -4.5821 1.00000
103 -4.5814 1.00000
104 -4.5772 1.00000
105 -4.5750 1.00000
106 -4.5739 1.00000
107 -4.5716 1.00000
108 -4.5712 1.00000
109 -4.5690 1.00000
110 -4.5643 1.00000
111 -4.5473 1.00000
112 -4.4821 1.00000
113 -4.4497 1.00000
114 -4.4438 1.00000
115 -4.4418 1.00000
116 -4.4409 1.00000
117 -4.4373 1.00000
118 -4.4210 1.00000
119 -4.1799 1.00000
120 -4.1590 1.00000
121 -4.1571 1.00000
122 -4.1546 1.00000
123 -4.1452 1.00000
124 -4.1439 1.00000
125 -4.1389 1.00000
126 -4.1355 1.00000
127 -4.1295 1.00000
128 -4.0708 1.00000
129 -4.0694 1.00000
130 -4.0610 1.00000
131 -4.0261 1.00000
132 -4.0066 1.00000
133 -4.0013 1.00000
134 -3.9941 1.00000
135 -3.9929 1.00000
136 -3.9851 1.00000
137 -3.9847 1.00000
138 -3.8795 1.00000
139 -3.8517 1.00000
140 -3.8502 1.00000
141 -3.8495 1.00000
142 -3.8446 1.00000
143 -3.8373 1.00000
144 -3.8359 1.00000
145 -3.8296 1.00000
146 -3.8294 1.00000
147 -3.7503 1.00000
148 -3.7181 1.00000
149 -3.7162 1.00000
150 -3.6324 1.00000
151 -3.6212 1.00000
152 -3.6171 1.00000
153 -3.6130 1.00000
154 -3.6096 1.00000
155 -3.6074 1.00000
156 -3.5681 1.00000
157 -3.5243 1.00000
158 -3.5154 1.00000
159 -3.5130 1.00000
160 -3.3723 1.00000
161 -3.3644 1.00000
162 -3.3628 1.00000
163 -3.3590 1.00000
164 -3.3546 1.00000
165 -3.3530 1.00000
166 -3.3052 1.00000
167 -3.2659 1.00000
168 -3.2564 1.00000
169 -3.2556 1.00000
170 -3.2464 1.00000
171 -3.2416 1.00000
172 -3.2398 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70854
E6 (eV) : -19.9385
E8 (eV) : -17.7700
% 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 389258.61345388565.46606************ -420.63940 -173.24513 1.24243
Hartree399533.64972399023.26533************ -286.07597 -156.01012 32.24880
E(xc) -2990.23777 -2990.78112 -3008.83728 -0.57220 -0.20235 -0.16376
Local ************************806871.50445 688.75963 327.18605 -40.51044
n-local 307.95105 302.63497 240.71494 0.61800 2.19464 1.48041
augment 3335.61453 3337.94561 3449.77735 0.60360 -0.88713 -0.32134
Kinetic 9856.02669 9872.81614 10147.64698 18.31200 0.05023 6.00122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68286 -39.61297 -26.72989 0.02388 0.01493 -0.01655
-------------------------------------------------------------------------------------
Total -68.54683 -65.85203 -3.66344 1.02954 -0.89889 -0.03924
in kB -35.51117 -34.11511 -1.89787 0.53336 -0.46568 -0.02033
external pressure = -23.84 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00164 6.36619 0.02009 0.001722 -0.003568 -0.003290
9.61853 8.76676 0.01580 0.002347 -0.002231 0.004890
8.23233 6.36703 0.02014 -0.000770 -0.000738 -0.015750
6.84434 8.76717 0.02678 0.000536 -0.002306 -0.006379
12.38663 3.96467 0.02116 0.004688 -0.001395 -0.001360
11.00365 1.56244 0.03062 0.002396 -0.000906 0.000562
9.61779 3.96463 0.02308 -0.000528 -0.001675 -0.011372
2.68864 1.56529 0.02084 -0.000783 0.002826 -0.003196
15.15972 8.76653 0.03135 0.004308 -0.002230 -0.000028
13.77167 6.36764 0.01678 0.004192 -0.002700 -0.002905
12.38694 8.76607 0.02276 0.003393 -0.000609 0.005594
5.45867 6.36667 0.01669 0.003316 -0.003432 -0.006785
8.23072 1.56241 0.02673 0.001771 0.001839 -0.002089
6.84663 3.96363 0.02069 -0.001602 0.001137 -0.004880
5.45978 1.56322 0.02573 0.001236 -0.002521 -0.007006
4.07311 3.96397 0.01675 0.002474 0.002032 -0.010737
12.38745 7.16129 2.31769 0.002959 -0.001964 -0.007052
11.00338 4.75773 2.31798 -0.000940 -0.001638 -0.013429
9.61825 7.16451 2.31451 -0.003329 -0.003310 -0.007155
13.77350 4.76031 2.30767 0.003956 -0.000802 -0.001001
11.00325 9.56072 2.32347 0.001179 0.002444 -0.002790
4.07714 2.36121 2.31948 -0.006482 -0.001601 -0.019496
8.23494 9.56590 2.31457 -0.004675 -0.001509 -0.005024
12.39305 2.35728 2.32194 -0.001660 0.006319 0.003932
8.23232 4.76020 2.31224 -0.004369 0.000242 -0.004274
6.84344 7.16147 2.31381 0.005180 -0.002980 -0.000613
5.45868 4.75879 2.30722 0.002039 0.003796 -0.011812
15.15999 7.15910 2.31707 0.002282 0.001230 -0.004497
9.61917 2.35523 2.32156 -0.002045 0.005786 -0.001182
13.77295 9.56061 2.32664 0.003920 -0.000664 -0.003815
6.84550 2.35880 2.32195 0.001873 0.002162 -0.009014
16.54702 9.55491 2.33489 0.001736 -0.000188 -0.004190
5.46102 3.15263 4.57341 0.004593 0.002092 -0.013486
4.06890 5.55259 4.55358 0.003821 0.006207 0.008065
2.68374 3.15222 4.57348 -0.003814 0.002865 0.000993
12.38378 5.55063 4.56884 0.001400 0.000890 -0.009988
6.84596 0.75602 4.58680 0.003688 0.005164 -0.004840
11.00188 7.95675 4.58103 0.002937 0.001468 -0.010747
4.07288 0.75855 4.58194 -0.001384 -0.006052 -0.007573
13.77371 7.96172 4.57693 -0.000480 -0.002470 -0.002520
9.62165 5.55330 4.56632 -0.018854 0.005156 0.019213
8.24094 3.15087 4.57073 -0.014863 0.008364 0.004766
6.84578 5.55588 4.55644 0.000011 -0.004690 0.019568
11.00529 3.14565 4.57929 -0.010013 0.015159 0.002072
8.23069 7.97073 4.56303 0.004259 -0.036043 0.027333
1.30021 0.75466 4.58664 -0.002029 -0.000620 -0.013069
5.45914 7.95063 4.59120 0.000432 -0.007022 0.001022
9.61869 0.75194 4.59081 -0.003651 0.004721 -0.004723
6.84879 3.93736 6.84346 -0.007665 0.004536 0.008156
5.45510 1.54330 6.88536 0.013840 0.013511 -0.021203
4.05114 3.93928 6.84126 0.027639 -0.009046 -0.020634
8.23088 1.54735 6.88939 -0.000821 0.004066 -0.023225
5.45449 6.34742 6.85097 -0.001857 -0.009762 -0.011323
15.15361 8.75371 6.89242 0.000483 0.001057 -0.014231
13.75381 6.35884 6.84167 -0.002082 -0.001907 -0.005759
12.38436 8.75457 6.88666 -0.001609 0.011615 -0.016233
2.67938 1.54483 6.88544 0.004222 0.000449 -0.021233
12.37830 3.94929 6.87771 -0.010779 0.002872 -0.017768
10.99876 1.54821 6.89307 -0.010426 0.011579 -0.023972
9.62269 3.94715 6.87619 -0.003531 0.002102 -0.050404
9.61647 8.75735 6.88066 -0.010387 -0.018999 -0.023779
8.24367 6.36745 6.83273 -0.013092 0.040421 -0.095222
6.84658 8.75714 6.88535 0.000812 -0.020344 -0.026076
11.00239 6.35466 6.87838 -0.023596 -0.013768 -0.021939
8.35114 3.64041 9.66271 0.221996 -0.680051 1.102570
8.19661 5.40470 8.78279 1.672377 0.957962 -0.734498
5.53633 4.87363 9.57452 0.669878 -0.136123 0.255772
4.71892 6.17270 9.55760 -0.083138 0.465307 0.246466
7.67021 5.10662 9.53366 -1.828242 -0.466291 1.566376
4.72087 5.26558 9.22773 -0.627724 -0.078212 -0.385183
8.61761 3.30457 10.64257 -1.145633 0.017203 -0.053656
6.31265 4.55281 11.46178 1.396225 -1.161167 0.439726
7.78915 4.48224 11.41450 -0.233268 1.076957 -1.912671
-----------------------------------------------------------------------------------
total drift: -0.000514 -0.000024 0.006131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.4746600694 eV
energy without entropy= -453.4729506769 energy(sigma->0) = -453.47409027
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 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 7.835
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.197 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.836
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.198 7.837
45 0.366 0.273 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.214 7.800
50 0.375 0.213 7.204 7.792
51 0.367 0.212 7.210 7.789
52 0.375 0.215 7.202 7.792
53 0.363 0.215 7.207 7.785
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 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 7.201 7.791
60 0.376 0.216 7.208 7.800
61 0.376 0.215 7.201 7.792
62 0.381 0.224 7.215 7.820
63 0.374 0.213 7.205 7.792
64 0.375 0.215 7.202 7.793
65 1.039 0.646 0.329 2.014
66 1.196 0.745 0.366 2.307
67 1.172 0.672 0.364 2.208
68 1.191 0.645 0.362 2.198
69 0.152 0.630 0.000 0.782
70 0.147 0.642 0.000 0.789
71 0.153 0.626 0.000 0.778
72 0.155 0.620 0.000 0.775
73 0.534 0.661 0.080 1.275
--------------------------------------------------
tot 29.42 21.49 462.35 513.26
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): 5572.378
User time (sec): 4545.185
System time (sec): 1027.193
Elapsed time (sec): 5575.420
Maximum memory used (kb): 211696.
Average memory used (kb): N/A
Minor page faults: 534914
Major page faults: 7
Voluntary context switches: 2859